# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2019

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

_database_code_depnum_ccdc_archive 'CCDC 1948181'
loop_
_audit_author_name
_audit_author_address
'Christoph Woelper' 'Universitaet Duisburg Essen'
_audit_update_record             
;
2019-08-20 deposited with the CCDC.	2019-11-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C93 H132 Mg4 N4 O8'
_chemical_formula_weight         1531.26

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'
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'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_H-M_alt        'P c'
_space_group_name_Hall           'P -2yc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'

_cell_length_a                   11.1710(13)
_cell_length_b                   15.5751(19)
_cell_length_c                   26.121(3)
_cell_angle_alpha                90
_cell_angle_beta                 102.316(7)
_cell_angle_gamma                90
_cell_volume                     4440.2(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9903
_cell_measurement_theta_min      2.28
_cell_measurement_theta_max      30.64

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.145
_exptl_crystal_F_000             1660
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.287
_exptl_crystal_size_mid          0.140
_exptl_crystal_size_min          0.084
_exptl_absorpt_coefficient_mu    0.097
_shelx_estimated_absorpt_T_min   0.973
_shelx_estimated_absorpt_T_max   0.992
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.61
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   
; 
 SADABS
 R.H. Blessing, Acta Cryst. (1995) A51 33-38 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'Triumph Goebel mirror'
_diffrn_measurement_device_type  'Bruker D8 KAPPA II (APEX II detector)'
_diffrn_measurement_method       'Data collection strategy APEX 2/COSMO'
_diffrn_detector_area_resol_mean 512
_diffrn_reflns_number            105877
_diffrn_reflns_av_unetI/netI     0.1442
_diffrn_reflns_av_R_equivalents  0.1069
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         1.866
_diffrn_reflns_theta_max         33.219
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             30207
_reflns_number_gt                18046
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.967
_reflns_Friedel_fraction_max     0.950
_reflns_Friedel_fraction_full    0.999

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'BRUKER APEX2(v2009.5-1)'
_computing_cell_refinement       'BRUKER APEX2(v2009.5-1)'
_computing_data_reduction        'BRUKER APEX2(v2009.5-1)'
_computing_structure_solution    'SHELXT-2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'ORTEP/PLATON (Spek)'
_computing_publication_material  'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'

_refine_special_details          
;
 Treatment of hydrogen atoms:    
 Riding model on idealized geometries 
 with the 1.2 fold isotropic displacement 
 parameters of the equivalent Uij of the 
 corresponding carbon atom.
 The methyl groups are idealized with
 tetrahedral angles in a combined 
 rotating and rigid group refinement
 with the 1.5 fold isotropic displacement
 parameters of the equivalent Uij of the 
 corresponding carbon atom.
 Twinning:
 The crystal was refined as a 2-component psudo-merohedral twin. Additionally,
 the crystal comprised another non-merohedral twin compound which could
 not successfully seperated in the integration. Thus quantitative results
 should be carefully interpreted. Models from the "de-twinned" datasets
 yielded far higher R-values and many adp went n.p.d., thus these datasets
 were discarded.
 RIGU restraints were applied to all adp and an additional fairly strict 
 ISOR (sigma=0.005) restraint for C7_1 to prevent it from becoming n.p.d. An
 isotropic refinement of this atom yielded a realistic Uiso of 0.02. 
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0606P)²+5.7828P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   diffmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 5563 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.11(11)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         30207
_refine_ls_number_parameters     1010
_refine_ls_number_restraints     1103
_refine_ls_R_factor_all          0.1564
_refine_ls_R_factor_gt           0.0817
_refine_ls_wR_factor_ref         0.1992
_refine_ls_wR_factor_gt          0.1634
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.010
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Mg1 Mg 0.5245(2) 0.58352(15) 0.55565(9) 0.0156(4) Uani 1 1 d . . . . .
Mg2 Mg 0.3107(2) 0.70279(15) 0.51431(9) 0.0158(4) Uani 1 1 d . . . . .
Mg3 Mg 0.2998(2) 0.51228(15) 0.48184(9) 0.0152(4) Uani 1 1 d . . . . .
Mg4 Mg 0.4661(2) 0.63428(15) 0.44082(9) 0.0160(4) Uani 1 1 d . . . . .
O1_1 O 0.5554(4) 0.4956(3) 0.60880(19) 0.0204(10) Uani 1 1 d . . . . .
O2_1 O 0.4929(4) 0.6953(3) 0.51171(18) 0.0158(9) Uani 1 1 d . . . . .
N1_1 N 0.7145(6) 0.6118(4) 0.5730(2) 0.0194(12) Uani 1 1 d . . . . .
C1_1 C 0.6534(6) 0.4521(5) 0.6309(3) 0.0186(13) Uani 1 1 d . . . . .
C2_1 C 0.7728(6) 0.4806(5) 0.6258(3) 0.0185(13) Uani 1 1 d . . . . .
C3_1 C 0.8795(7) 0.4353(5) 0.6507(3) 0.0193(13) Uani 1 1 d . . . . .
H3_1 H 0.957406 0.456172 0.647375 0.023 Uiso 1 1 calc R U . . .
C4_1 C 0.8739(6) 0.3633(5) 0.6792(3) 0.0195(13) Uani 1 1 d . . . . .
C5_1 C 0.7549(7) 0.3360(5) 0.6843(3) 0.0229(14) Uani 1 1 d . . . . .
H5_1 H 0.749301 0.286704 0.705041 0.027 Uiso 1 1 calc R U . . .
C6_1 C 0.6475(6) 0.3768(5) 0.6608(3) 0.0202(13) Uani 1 1 d . . . . .
C7_1 C 0.7938(6) 0.5594(5) 0.6003(3) 0.0184(12) Uani 1 1 d . U . . .
H7_1 H 0.877295 0.575338 0.603882 0.022 Uiso 1 1 calc R U . . .
C8_1 C 0.9843(7) 0.3149(5) 0.7095(3) 0.0259(15) Uani 1 1 d . . . . .
C9_1 C 0.9915(8) 0.3269(6) 0.7682(3) 0.0305(17) Uani 1 1 d . . . . .
H9A_1 H 1.065203 0.298421 0.788066 0.046 Uiso 1 1 calc R U . . .
H9B_1 H 0.918809 0.301606 0.777648 0.046 Uiso 1 1 calc R U . . .
H9C_1 H 0.995164 0.388287 0.776586 0.046 Uiso 1 1 calc R U . . .
C10_1 C 0.9762(7) 0.2201(5) 0.6950(3) 0.0300(17) Uani 1 1 d . . . . .
H10A_1 H 1.050447 0.190576 0.713399 0.045 Uiso 1 1 calc R U . . .
H10B_1 H 0.968623 0.214068 0.657062 0.045 Uiso 1 1 calc R U . . .
H10C_1 H 0.904415 0.194654 0.705055 0.045 Uiso 1 1 calc R U . . .
C11_1 C 1.1041(7) 0.3491(5) 0.6962(3) 0.0323(17) Uani 1 1 d . . . . .
H11A_1 H 1.174155 0.317471 0.716524 0.049 Uiso 1 1 calc R U . . .
H11B_1 H 1.113025 0.410299 0.704822 0.049 Uiso 1 1 calc R U . . .
H11C_1 H 1.100919 0.341161 0.658679 0.049 Uiso 1 1 calc R U . . .
C12_1 C 0.5232(7) 0.3451(5) 0.6687(3) 0.0275(16) Uani 1 1 d . . . . .
C13_1 C 0.5320(7) 0.2596(5) 0.6986(4) 0.0323(18) Uani 1 1 d . . . . .
H13A_1 H 0.449583 0.236169 0.696290 0.048 Uiso 1 1 calc R U . . .
H13B_1 H 0.571040 0.269231 0.735470 0.048 Uiso 1 1 calc R U . . .
H13C_1 H 0.581015 0.218759 0.683177 0.048 Uiso 1 1 calc R U . . .
C14_1 C 0.4373(7) 0.3269(5) 0.6145(3) 0.0308(17) Uani 1 1 d . . . . .
H14A_1 H 0.357199 0.307673 0.619655 0.046 Uiso 1 1 calc R U . . .
H14B_1 H 0.473506 0.282075 0.596220 0.046 Uiso 1 1 calc R U . . .
H14C_1 H 0.427100 0.379515 0.593388 0.046 Uiso 1 1 calc R U . . .
C15_1 C 0.4658(8) 0.4110(6) 0.6998(3) 0.0325(18) Uani 1 1 d . . . . .
H15A_1 H 0.378666 0.397928 0.696361 0.049 Uiso 1 1 calc R U . . .
H15B_1 H 0.474740 0.468645 0.686041 0.049 Uiso 1 1 calc R U . . .
H15C_1 H 0.507364 0.408490 0.736779 0.049 Uiso 1 1 calc R U . . .
C16_1 C 0.7622(6) 0.6905(5) 0.5544(3) 0.0197(13) Uani 1 1 d . . . . .
H16A_1 H 0.766893 0.683553 0.517218 0.024 Uiso 1 1 calc R U . . .
H16B_1 H 0.845929 0.701466 0.575029 0.024 Uiso 1 1 calc R U . . .
C17_1 C 0.6796(7) 0.7666(4) 0.5598(3) 0.0220(14) Uani 1 1 d . . . . .
H17A_1 H 0.727359 0.820243 0.560035 0.026 Uiso 1 1 calc R U . . .
H17B_1 H 0.654976 0.762429 0.593933 0.026 Uiso 1 1 calc R U . . .
C18_1 C 0.5638(6) 0.7726(4) 0.5161(3) 0.0207(13) Uani 1 1 d . . . . .
H18A_1 H 0.513044 0.821268 0.523450 0.025 Uiso 1 1 calc R U . . .
H18B_1 H 0.587602 0.784061 0.482355 0.025 Uiso 1 1 calc R U . . .
O1_2 O 0.3393(4) 0.7792(3) 0.57310(19) 0.0193(10) Uani 1 1 d . . . . .
O2_2 O 0.2851(4) 0.6303(3) 0.44687(17) 0.0151(9) Uani 1 1 d . . . . .
N1_2 N 0.1309(5) 0.7539(4) 0.4944(2) 0.0179(11) Uani 1 1 d . . . . .
C1_2 C 0.2647(6) 0.8025(5) 0.6031(3) 0.0207(14) Uani 1 1 d . . . . .
C2_2 C 0.1355(6) 0.8041(5) 0.5837(3) 0.0183(13) Uani 1 1 d . . . . .
C3_2 C 0.0571(7) 0.8326(5) 0.6170(3) 0.0200(13) Uani 1 1 d . . . . .
H3_2 H -0.028464 0.836121 0.602707 0.024 Uiso 1 1 calc R U . . .
C4_2 C 0.0985(6) 0.8549(5) 0.6678(3) 0.0219(14) Uani 1 1 d . . . . .
C5_2 C 0.2284(6) 0.8533(5) 0.6862(3) 0.0222(14) Uani 1 1 d . . . . .
H5_2 H 0.260563 0.870204 0.721361 0.027 Uiso 1 1 calc R U . . .
C6_2 C 0.3102(6) 0.8288(5) 0.6560(3) 0.0193(13) Uani 1 1 d . . . . .
C7_2 C 0.0817(6) 0.7870(5) 0.5303(3) 0.0198(13) Uani 1 1 d . . . . .
H7_2 H -0.002338 0.801940 0.519557 0.024 Uiso 1 1 calc R U . . .
C8_2 C 0.0168(7) 0.8893(5) 0.7029(3) 0.0248(14) Uani 1 1 d . . . . .
C9_2 C -0.1184(7) 0.8715(5) 0.6798(3) 0.0290(16) Uani 1 1 d . . . . .
H9A_2 H -0.167598 0.889167 0.704894 0.043 Uiso 1 1 calc R U . . .
H9B_2 H -0.130046 0.809937 0.672605 0.043 Uiso 1 1 calc R U . . .
H9C_2 H -0.144325 0.903844 0.647164 0.043 Uiso 1 1 calc R U . . .
C10_2 C 0.0501(7) 0.8465(6) 0.7575(3) 0.0286(17) Uani 1 1 d . . . . .
H10A_2 H -0.003133 0.869147 0.779724 0.043 Uiso 1 1 calc R U . . .
H10B_2 H 0.135780 0.858965 0.773742 0.043 Uiso 1 1 calc R U . . .
H10C_2 H 0.038698 0.784247 0.753784 0.043 Uiso 1 1 calc R U . . .
C11_2 C 0.0390(8) 0.9849(5) 0.7091(3) 0.0312(17) Uani 1 1 d . . . . .
H11A_2 H -0.004461 1.007518 0.735084 0.047 Uiso 1 1 calc R U . . .
H11B_2 H 0.008806 1.013505 0.675383 0.047 Uiso 1 1 calc R U . . .
H11C_2 H 0.126991 0.995754 0.720850 0.047 Uiso 1 1 calc R U . . .
C12_2 C 0.4498(7) 0.8316(5) 0.6780(3) 0.0244(15) Uani 1 1 d . . . . .
C13_2 C 0.5051(7) 0.7419(5) 0.6750(3) 0.0261(15) Uani 1 1 d . . . . .
H13A_2 H 0.594530 0.745147 0.686171 0.039 Uiso 1 1 calc R U . . .
H13B_2 H 0.483228 0.720756 0.638877 0.039 Uiso 1 1 calc R U . . .
H13C_2 H 0.472974 0.702560 0.698088 0.039 Uiso 1 1 calc R U . . .
C14_2 C 0.5088(7) 0.8968(5) 0.6472(3) 0.0265(16) Uani 1 1 d . . . . .
H14A_2 H 0.597523 0.897720 0.660882 0.040 Uiso 1 1 calc R U . . .
H14B_2 H 0.474783 0.953906 0.650790 0.040 Uiso 1 1 calc R U . . .
H14C_2 H 0.491719 0.880456 0.610080 0.040 Uiso 1 1 calc R U . . .
C15_2 C 0.4816(7) 0.8580(6) 0.7360(3) 0.0296(17) Uani 1 1 d . . . . .
H15A_2 H 0.570556 0.855675 0.748926 0.044 Uiso 1 1 calc R U . . .
H15B_2 H 0.441836 0.818538 0.756437 0.044 Uiso 1 1 calc R U . . .
H15C_2 H 0.452517 0.916584 0.739639 0.044 Uiso 1 1 calc R U . . .
C16_2 C 0.0528(6) 0.7454(5) 0.4419(3) 0.0209(14) Uani 1 1 d . . . . .
H16A_2 H 0.074355 0.791224 0.419251 0.025 Uiso 1 1 calc R U . . .
H16B_2 H -0.033617 0.753999 0.444300 0.025 Uiso 1 1 calc R U . . .
C17_2 C 0.0640(6) 0.6610(5) 0.4170(3) 0.0185(13) Uani 1 1 d . . . . .
H17A_2 H -0.000981 0.656819 0.384778 0.022 Uiso 1 1 calc R U . . .
H17B_2 H 0.048921 0.615236 0.441164 0.022 Uiso 1 1 calc R U . . .
C18_2 C 0.1883(7) 0.6439(5) 0.4026(3) 0.0194(13) Uani 1 1 d . . . . .
H18A_2 H 0.180821 0.592629 0.379674 0.023 Uiso 1 1 calc R U . . .
H18B_2 H 0.209277 0.693347 0.382377 0.023 Uiso 1 1 calc R U . . .
O1_3 O 0.2728(4) 0.4392(3) 0.42052(19) 0.0195(10) Uani 1 1 d . . . . .
O2_3 O 0.3365(4) 0.5852(3) 0.54992(18) 0.0155(9) Uani 1 1 d . . . . .
N1_3 N 0.1430(6) 0.4585(4) 0.5025(2) 0.0203(12) Uani 1 1 d . . . . .
C1_3 C 0.1669(6) 0.4209(5) 0.3899(3) 0.0183(13) Uani 1 1 d . . . . .
C2_3 C 0.0573(6) 0.4173(5) 0.4105(3) 0.0187(13) Uani 1 1 d . . . . .
C3_3 C -0.0556(6) 0.4018(4) 0.3772(3) 0.0203(13) Uani 1 1 d . . . . .
H3_3 H -0.126208 0.397140 0.391816 0.024 Uiso 1 1 calc R U . . .
C4_3 C -0.0687(7) 0.3931(5) 0.3240(3) 0.0229(15) Uani 1 1 d . . . . .
C5_3 C 0.0395(7) 0.3957(5) 0.3042(3) 0.0234(14) Uani 1 1 d . . . . .
H5_3 H 0.031897 0.388812 0.267477 0.028 Uiso 1 1 calc R U . . .
C6_3 C 0.1561(7) 0.4075(5) 0.3348(3) 0.0219(13) Uani 1 1 d . . . . .
C7_3 C 0.0569(7) 0.4290(5) 0.4656(3) 0.0213(14) Uani 1 1 d . . . . .
H7_3 H -0.016451 0.412755 0.475936 0.026 Uiso 1 1 calc R U . . .
C8_3 C -0.1968(8) 0.3804(5) 0.2887(3) 0.0300(16) Uani 1 1 d . . . . .
C9_3 C -0.2763(8) 0.4601(7) 0.2953(4) 0.045(2) Uani 1 1 d . . . . .
H9A_3 H -0.355536 0.456109 0.270567 0.068 Uiso 1 1 calc R U . . .
H9B_3 H -0.233923 0.512477 0.288136 0.068 Uiso 1 1 calc R U . . .
H9C_3 H -0.289354 0.462017 0.331161 0.068 Uiso 1 1 calc R U . . .
C10_3 C -0.2534(9) 0.2990(7) 0.3053(4) 0.047(3) Uani 1 1 d . . . . .
H10A_3 H -0.335792 0.291360 0.283612 0.070 Uiso 1 1 calc R U . . .
H10B_3 H -0.258415 0.303618 0.342196 0.070 Uiso 1 1 calc R U . . .
H10C_3 H -0.202374 0.249560 0.300765 0.070 Uiso 1 1 calc R U . . .
C11_3 C -0.1891(8) 0.3760(6) 0.2316(3) 0.0342(19) Uani 1 1 d . . . . .
H11A_3 H -0.271674 0.369899 0.209782 0.051 Uiso 1 1 calc R U . . .
H11B_3 H -0.139100 0.326575 0.226109 0.051 Uiso 1 1 calc R U . . .
H11C_3 H -0.151586 0.428826 0.221945 0.051 Uiso 1 1 calc R U . . .
C12_3 C 0.2715(7) 0.4088(5) 0.3110(3) 0.0243(15) Uani 1 1 d . . . . .
C13_3 C 0.2382(8) 0.3931(6) 0.2513(3) 0.0310(18) Uani 1 1 d . . . . .
H13A_3 H 0.312094 0.397877 0.236954 0.047 Uiso 1 1 calc R U . . .
H13B_3 H 0.178104 0.436071 0.234764 0.047 Uiso 1 1 calc R U . . .
H13C_3 H 0.203113 0.335565 0.244324 0.047 Uiso 1 1 calc R U . . .
C14_3 C 0.3566(8) 0.3378(6) 0.3356(3) 0.0311(17) Uani 1 1 d . . . . .
H14A_3 H 0.430544 0.338498 0.321062 0.047 Uiso 1 1 calc R U . . .
H14B_3 H 0.315171 0.282294 0.328051 0.047 Uiso 1 1 calc R U . . .
H14C_3 H 0.379211 0.346445 0.373573 0.047 Uiso 1 1 calc R U . . .
C15_3 C 0.3344(7) 0.4962(5) 0.3187(3) 0.0280(16) Uani 1 1 d . . . . .
H15A_3 H 0.407977 0.495073 0.303943 0.042 Uiso 1 1 calc R U . . .
H15B_3 H 0.357389 0.509301 0.356204 0.042 Uiso 1 1 calc R U . . .
H15C_3 H 0.278050 0.540360 0.300887 0.042 Uiso 1 1 calc R U . . .
C16_3 C 0.1190(7) 0.4634(5) 0.5554(3) 0.0233(15) Uani 1 1 d . . . . .
H16A_3 H 0.168034 0.418728 0.577414 0.028 Uiso 1 1 calc R U . . .
H16B_3 H 0.031460 0.450496 0.553588 0.028 Uiso 1 1 calc R U . . .
C17_3 C 0.1486(6) 0.5491(5) 0.5813(3) 0.0204(14) Uani 1 1 d . . . . .
H17A_3 H 0.116394 0.550327 0.613810 0.025 Uiso 1 1 calc R U . . .
H17B_3 H 0.105368 0.594202 0.557713 0.025 Uiso 1 1 calc R U . . .
C18_3 C 0.2845(6) 0.5706(5) 0.5951(3) 0.0193(13) Uani 1 1 d . . . . .
H18A_3 H 0.296585 0.622703 0.617323 0.023 Uiso 1 1 calc R U . . .
H18B_3 H 0.329095 0.522879 0.615833 0.023 Uiso 1 1 calc R U . . .
O1_4 O 0.4412(5) 0.7236(3) 0.38882(18) 0.0191(10) Uani 1 1 d . . . . .
O2_4 O 0.4833(4) 0.5233(3) 0.48464(18) 0.0155(9) Uani 1 1 d . . . . .
N1_4 N 0.6385(5) 0.6108(4) 0.4220(2) 0.0160(11) Uani 1 1 d . . . . .
C1_4 C 0.5181(6) 0.7730(5) 0.3720(3) 0.0172(13) Uani 1 1 d . . . . .
C2_4 C 0.6416(6) 0.7457(5) 0.3741(3) 0.0187(13) Uani 1 1 d . . . . .
C3_4 C 0.7230(6) 0.8010(5) 0.3543(3) 0.0184(13) Uani 1 1 d . . . . .
H3_4 H 0.803325 0.780821 0.354486 0.022 Uiso 1 1 calc R U . . .
C4_4 C 0.6917(6) 0.8813(5) 0.3351(3) 0.0199(13) Uani 1 1 d . . . . .
C5_4 C 0.5680(6) 0.9072(5) 0.3336(3) 0.0216(13) Uani 1 1 d . . . . .
H5_4 H 0.542261 0.961919 0.319347 0.026 Uiso 1 1 calc R U . . .
C6_4 C 0.4843(6) 0.8570(5) 0.3517(3) 0.0212(13) Uani 1 1 d . . . . .
C7_4 C 0.6883(7) 0.6648(5) 0.3953(3) 0.0195(13) Uani 1 1 d . . . . .
H7_4 H 0.765890 0.648730 0.388959 0.023 Uiso 1 1 calc R U . . .
C8_4 C 0.7771(7) 0.9412(5) 0.3123(3) 0.0223(14) Uani 1 1 d . . . . .
C9_4 C 0.9093(7) 0.9097(5) 0.3271(3) 0.0272(15) Uani 1 1 d . . . . .
H9A_4 H 0.963441 0.952196 0.316115 0.041 Uiso 1 1 calc R U . . .
H9B_4 H 0.916528 0.854926 0.309488 0.041 Uiso 1 1 calc R U . . .
H9C_4 H 0.932817 0.901664 0.365109 0.041 Uiso 1 1 calc R U . . .
C10_4 C 0.7334(7) 0.9409(6) 0.2535(3) 0.0275(16) Uani 1 1 d . . . . .
H10A_4 H 0.785813 0.978702 0.237738 0.041 Uiso 1 1 calc R U . . .
H10B_4 H 0.648662 0.961525 0.244327 0.041 Uiso 1 1 calc R U . . .
H10C_4 H 0.737477 0.882382 0.240199 0.041 Uiso 1 1 calc R U . . .
C11_4 C 0.7728(7) 1.0299(5) 0.3334(3) 0.0274(16) Uani 1 1 d . . . . .
H11A_4 H 0.826775 1.067426 0.318342 0.041 Uiso 1 1 calc R U . . .
H11B_4 H 0.800178 1.028872 0.371608 0.041 Uiso 1 1 calc R U . . .
H11C_4 H 0.688660 1.051675 0.324050 0.041 Uiso 1 1 calc R U . . .
C12_4 C 0.3533(6) 0.8923(5) 0.3495(3) 0.0256(15) Uani 1 1 d . . . . .
C13_4 C 0.2633(7) 0.8360(5) 0.3112(3) 0.0270(16) Uani 1 1 d . . . . .
H13A_4 H 0.179152 0.853010 0.311785 0.041 Uiso 1 1 calc R U . . .
H13B_4 H 0.275624 0.775653 0.321687 0.041 Uiso 1 1 calc R U . . .
H13C_4 H 0.277678 0.843301 0.275768 0.041 Uiso 1 1 calc R U . . .
C14_4 C 0.3361(7) 0.9832(5) 0.3302(4) 0.0359(19) Uani 1 1 d . . . . .
H14A_4 H 0.251943 1.001595 0.329717 0.054 Uiso 1 1 calc R U . . .
H14B_4 H 0.351396 0.986606 0.294665 0.054 Uiso 1 1 calc R U . . .
H14C_4 H 0.393626 1.020735 0.353545 0.054 Uiso 1 1 calc R U . . .
C15_4 C 0.3228(7) 0.8889(6) 0.4046(3) 0.0308(17) Uani 1 1 d . . . . .
H15A_4 H 0.238601 0.908687 0.402416 0.046 Uiso 1 1 calc R U . . .
H15B_4 H 0.379548 0.926185 0.428562 0.046 Uiso 1 1 calc R U . . .
H15C_4 H 0.331108 0.829803 0.417728 0.046 Uiso 1 1 calc R U . . .
C16_4 C 0.7072(7) 0.5340(4) 0.4407(3) 0.0190(13) Uani 1 1 d . . . . .
H16A_4 H 0.748408 0.541956 0.477864 0.023 Uiso 1 1 calc R U . . .
H16B_4 H 0.771334 0.524821 0.420279 0.023 Uiso 1 1 calc R U . . .
C17_4 C 0.6249(7) 0.4550(5) 0.4357(3) 0.0220(14) Uani 1 1 d . . . . .
H17A_4 H 0.566778 0.456544 0.401345 0.026 Uiso 1 1 calc R U . . .
H17B_4 H 0.676185 0.402915 0.436537 0.026 Uiso 1 1 calc R U . . .
C18_4 C 0.5527(7) 0.4484(4) 0.4788(3) 0.0188(13) Uani 1 1 d . . . . .
H18A_4 H 0.496235 0.398790 0.471277 0.023 Uiso 1 1 calc R U . . .
H18B_4 H 0.610552 0.436801 0.512493 0.023 Uiso 1 1 calc R U . . .
C1_5 C 0.7108(10) 0.0385(5) 0.5572(4) 0.039(2) Uani 1 1 d . . . . .
C2_5 C 0.8391(10) 0.0347(6) 0.5607(4) 0.043(2) Uani 1 1 d . . . . .
H2_5 H 0.892670 0.062002 0.589145 0.052 Uiso 1 1 calc R U . . .
C3_5 C 0.8867(10) -0.0075(7) 0.5240(4) 0.048(2) Uani 1 1 d . . . . .
H3_5 H 0.972948 -0.011959 0.527796 0.058 Uiso 1 1 calc R U . . .
C4_5 C 0.8091(10) -0.0436(6) 0.4813(4) 0.041(2) Uani 1 1 d . . . . .
H4_5 H 0.842710 -0.072147 0.455463 0.049 Uiso 1 1 calc R U . . .
C5_5 C 0.6826(10) -0.0391(6) 0.4753(4) 0.045(2) Uani 1 1 d . . . . .
H5_5 H 0.629933 -0.062137 0.445019 0.054 Uiso 1 1 calc R U . . .
C6_5 C 0.6349(9) -0.0006(6) 0.5141(4) 0.038(2) Uani 1 1 d . . . . .
H6_5 H 0.548742 -0.000694 0.511511 0.046 Uiso 1 1 calc R U . . .
C7_5 C 0.6596(13) 0.0834(7) 0.5991(4) 0.058(3) Uani 1 1 d . . . . .
H7A_5 H 0.572702 0.096338 0.585563 0.086 Uiso 1 1 calc R U . . .
H7B_5 H 0.704571 0.137020 0.608966 0.086 Uiso 1 1 calc R U . . .
H7C_5 H 0.668217 0.046113 0.629829 0.086 Uiso 1 1 calc R U . . .
C1_6 C 0.6837(10) 0.2060(6) 0.4556(4) 0.041(2) Uani 1 1 d . . . . .
C2_6 C 0.8065(10) 0.2036(6) 0.4501(4) 0.041(2) Uani 1 1 d . . . . .
H2_6 H 0.823787 0.182460 0.418337 0.049 Uiso 1 1 calc R U . . .
C3_6 C 0.9036(11) 0.2310(6) 0.4897(4) 0.045(2) Uani 1 1 d . . . . .
H3_6 H 0.986235 0.224148 0.486499 0.054 Uiso 1 1 calc R U . . .
C4_6 C 0.8752(12) 0.2690(6) 0.5345(4) 0.049(2) Uani 1 1 d . . . . .
H4_6 H 0.939383 0.291572 0.560878 0.059 Uiso 1 1 calc R U . . .
C5_6 C 0.7579(12) 0.2742(6) 0.5406(4) 0.050(2) Uani 1 1 d . . . . .
H5_6 H 0.740771 0.299196 0.571475 0.060 Uiso 1 1 calc R U . . .
C6_6 C 0.6636(10) 0.2432(6) 0.5022(4) 0.043(2) Uani 1 1 d . . . . .
H6_6 H 0.582127 0.246993 0.507295 0.052 Uiso 1 1 calc R U . . .
C7_6 C 0.5836(10) 0.1738(7) 0.4144(4) 0.051(2) Uani 1 1 d . . . . .
H7A_6 H 0.504896 0.190078 0.422533 0.077 Uiso 1 1 calc R U . . .
H7B_6 H 0.588779 0.111120 0.412617 0.077 Uiso 1 1 calc R U . . .
H7C_6 H 0.590021 0.198682 0.380678 0.077 Uiso 1 1 calc R U . . .
C1_7 C 0.2274(11) 0.0805(7) 0.4991(5) 0.057(3) Uani 1 1 d . . . . .
C2_7 C 0.2666(11) 0.1618(7) 0.4977(5) 0.058(3) Uani 1 1 d . . . . .
H2_7 H 0.320267 0.182464 0.528487 0.070 Uiso 1 1 calc R U . . .
C3_7 C 0.2374(10) 0.2180(7) 0.4568(4) 0.048(2) Uani 1 1 d . . . . .
H3_7 H 0.273455 0.273498 0.458428 0.058 Uiso 1 1 calc R U . . .
C4_7 C 0.1520(10) 0.1908(6) 0.4120(4) 0.048(2) Uani 1 1 d . . . . .
H4_7 H 0.126980 0.227924 0.382824 0.058 Uiso 1 1 calc R U . . .
C5_7 C 0.1063(12) 0.1099(7) 0.4116(5) 0.056(3) Uani 1 1 d . . . . .
H5_7 H 0.049718 0.090951 0.381225 0.067 Uiso 1 1 calc R U . . .
C6_7 C 0.1385(10) 0.0526(7) 0.4541(4) 0.051(2) Uani 1 1 d . . . . .
H6_7 H 0.102526 -0.002825 0.452982 0.062 Uiso 1 1 calc R U . . .
C7_7 C 0.2614(13) 0.0195(8) 0.5437(6) 0.075(4) Uani 1 1 d . . . . .
H7A_7 H 0.221279 -0.035896 0.534068 0.112 Uiso 1 1 calc R U . . .
H7B_7 H 0.234720 0.042683 0.574368 0.112 Uiso 1 1 calc R U . . .
H7C_7 H 0.350437 0.011575 0.552184 0.112 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 O1_1 1.928(5) . ?
Mg1 O2_4 2.042(5) . ?
Mg1 O2_3 2.073(5) . ?
Mg1 O2_1 2.073(5) . ?
Mg1 N1_1 2.120(7) . ?
Mg1 Mg3 3.030(3) . ?
Mg1 Mg4 3.035(3) . ?
Mg1 Mg2 3.036(3) . ?
Mg2 O1_2 1.915(5) . ?
Mg2 O2_3 2.046(5) . ?
Mg2 O2_1 2.053(5) . ?
Mg2 O2_2 2.060(5) . ?
Mg2 N1_2 2.120(6) . ?
Mg2 Mg4 3.043(3) . ?
Mg2 Mg3 3.081(3) . ?
Mg3 O1_3 1.936(5) . ?
Mg3 O2_4 2.042(5) . ?
Mg3 O2_2 2.044(5) . ?
Mg3 O2_3 2.076(5) . ?
Mg3 N1_3 2.114(6) . ?
Mg3 Mg4 3.010(3) . ?
Mg4 O1_4 1.922(5) . ?
Mg4 O2_1 2.046(5) . ?
Mg4 O2_4 2.060(5) . ?
Mg4 O2_2 2.063(5) . ?
Mg4 N1_4 2.119(6) . ?
O1_1 C1_1 1.312(8) . ?
O2_1 C18_1 1.432(8) . ?
N1_1 C7_1 1.300(9) . ?
N1_1 C16_1 1.460(9) . ?
C1_1 C6_1 1.419(10) . ?
C1_1 C2_1 1.439(10) . ?
C2_1 C3_1 1.419(10) . ?
C2_1 C7_1 1.440(10) . ?
C3_1 C4_1 1.355(10) . ?
C4_1 C5_1 1.429(10) . ?
C4_1 C8_1 1.516(10) . ?
C5_1 C6_1 1.379(10) . ?
C6_1 C12_1 1.528(10) . ?
C8_1 C10_1 1.522(11) . ?
C8_1 C9_1 1.530(11) . ?
C8_1 C11_1 1.548(11) . ?
C12_1 C15_1 1.531(12) . ?
C12_1 C13_1 1.538(11) . ?
C12_1 C14_1 1.558(12) . ?
C16_1 C17_1 1.527(10) . ?
C17_1 C18_1 1.535(10) . ?
O1_2 C1_2 1.311(8) . ?
O2_2 C18_2 1.421(8) . ?
N1_2 C7_2 1.291(9) . ?
N1_2 C16_2 1.466(9) . ?
C1_2 C2_2 1.424(9) . ?
C1_2 C6_2 1.426(9) . ?
C2_2 C7_2 1.420(10) . ?
C2_2 C3_2 1.432(9) . ?
C3_2 C4_2 1.354(10) . ?
C4_2 C5_2 1.428(10) . ?
C4_2 C8_2 1.523(10) . ?
C5_2 C6_2 1.381(10) . ?
C6_2 C12_2 1.544(10) . ?
C8_2 C11_2 1.513(11) . ?
C8_2 C9_2 1.527(11) . ?
C8_2 C10_2 1.548(11) . ?
C12_2 C14_2 1.529(11) . ?
C12_2 C13_2 1.536(11) . ?
C12_2 C15_2 1.538(11) . ?
C16_2 C17_2 1.483(10) . ?
C17_2 C18_2 1.538(10) . ?
O1_3 C1_3 1.311(8) . ?
O2_3 C18_3 1.440(8) . ?
N1_3 C7_3 1.292(9) . ?
N1_3 C16_3 1.464(9) . ?
C1_3 C6_3 1.432(10) . ?
C1_3 C2_3 1.441(9) . ?
C2_3 C3_3 1.392(10) . ?
C2_3 C7_3 1.451(10) . ?
C3_3 C4_3 1.372(10) . ?
C4_3 C5_3 1.414(11) . ?
C4_3 C8_3 1.541(11) . ?
C5_3 C6_3 1.388(11) . ?
C6_3 C12_3 1.547(11) . ?
C8_3 C11_3 1.515(11) . ?
C8_3 C10_3 1.520(12) . ?
C8_3 C9_3 1.557(13) . ?
C12_3 C14_3 1.509(11) . ?
C12_3 C15_3 1.526(11) . ?
C12_3 C13_3 1.542(10) . ?
C16_3 C17_3 1.501(10) . ?
C17_3 C18_3 1.522(10) . ?
O1_4 C1_4 1.299(8) . ?
O2_4 C18_4 1.427(8) . ?
N1_4 C7_4 1.292(9) . ?
N1_4 C16_4 1.448(9) . ?
C1_4 C6_4 1.430(10) . ?
C1_4 C2_4 1.434(9) . ?
C2_4 C3_4 1.427(9) . ?
C2_4 C7_4 1.430(10) . ?
C3_4 C4_4 1.364(10) . ?
C4_4 C5_4 1.432(10) . ?
C4_4 C8_4 1.542(10) . ?
C5_4 C6_4 1.379(10) . ?
C6_4 C12_4 1.553(9) . ?
C8_4 C11_4 1.492(11) . ?
C8_4 C10_4 1.509(11) . ?
C8_4 C9_4 1.525(11) . ?
C12_4 C14_4 1.502(11) . ?
C12_4 C13_4 1.532(11) . ?
C12_4 C15_4 1.549(11) . ?
C16_4 C17_4 1.525(10) . ?
C17_4 C18_4 1.522(10) . ?
C1_5 C6_5 1.395(13) . ?
C1_5 C2_5 1.417(14) . ?
C1_5 C7_5 1.511(14) . ?
C2_5 C3_5 1.360(14) . ?
C3_5 C4_5 1.379(14) . ?
C4_5 C5_5 1.390(15) . ?
C5_5 C6_5 1.379(14) . ?
C1_6 C6_6 1.408(12) . ?
C1_6 C2_6 1.409(14) . ?
C1_6 C7_6 1.465(15) . ?
C2_6 C3_6 1.397(15) . ?
C3_6 C4_6 1.406(13) . ?
C4_6 C5_6 1.356(16) . ?
C5_6 C6_6 1.379(15) . ?
C1_7 C2_7 1.343(14) . ?
C1_7 C6_7 1.434(16) . ?
C1_7 C7_7 1.490(15) . ?
C2_7 C3_7 1.367(15) . ?
C3_7 C4_7 1.408(15) . ?
C4_7 C5_7 1.359(14) . ?
C5_7 C6_7 1.409(15) . ?

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
O1_1 Mg1 O2_4 107.4(2) . . ?
O1_1 Mg1 O2_3 94.8(2) . . ?
O2_4 Mg1 O2_3 84.9(2) . . ?
O1_1 Mg1 O2_1 168.0(2) . . ?
O2_4 Mg1 O2_1 84.5(2) . . ?
O2_3 Mg1 O2_1 84.2(2) . . ?
O1_1 Mg1 N1_1 88.6(2) . . ?
O2_4 Mg1 N1_1 108.1(2) . . ?
O2_3 Mg1 N1_1 164.9(3) . . ?
O2_1 Mg1 N1_1 89.3(2) . . ?
O1_1 Mg1 Mg3 101.24(18) . . ?
O2_4 Mg1 Mg3 42.11(15) . . ?
O2_3 Mg1 Mg3 43.12(15) . . ?
O2_1 Mg1 Mg3 86.28(15) . . ?
N1_1 Mg1 Mg3 150.2(2) . . ?
O1_1 Mg1 Mg4 149.80(18) . . ?
O2_4 Mg1 Mg4 42.49(14) . . ?
O2_3 Mg1 Mg4 85.68(16) . . ?
O2_1 Mg1 Mg4 42.18(14) . . ?
N1_1 Mg1 Mg4 98.68(19) . . ?
Mg3 Mg1 Mg4 59.50(8) . . ?
O1_1 Mg1 Mg2 134.22(18) . . ?
O2_4 Mg1 Mg2 87.15(16) . . ?
O2_3 Mg1 Mg2 42.18(15) . . ?
O2_1 Mg1 Mg2 42.38(14) . . ?
N1_1 Mg1 Mg2 128.65(19) . . ?
Mg3 Mg1 Mg2 61.06(7) . . ?
Mg4 Mg1 Mg2 60.16(7) . . ?
O1_2 Mg2 O2_3 102.0(2) . . ?
O1_2 Mg2 O2_1 93.8(2) . . ?
O2_3 Mg2 O2_1 85.4(2) . . ?
O1_2 Mg2 O2_2 174.4(2) . . ?
O2_3 Mg2 O2_2 83.0(2) . . ?
O2_1 Mg2 O2_2 84.2(2) . . ?
O1_2 Mg2 N1_2 87.1(2) . . ?
O2_3 Mg2 N1_2 118.8(2) . . ?
O2_1 Mg2 N1_2 155.1(2) . . ?
O2_2 Mg2 N1_2 92.6(2) . . ?
O1_2 Mg2 Mg1 96.38(17) . . ?
O2_3 Mg2 Mg1 42.86(14) . . ?
O2_1 Mg2 Mg1 42.89(15) . . ?
O2_2 Mg2 Mg1 85.66(15) . . ?
N1_2 Mg2 Mg1 161.6(2) . . ?
O1_2 Mg2 Mg4 134.77(18) . . ?
O2_3 Mg2 Mg4 85.93(16) . . ?
O2_1 Mg2 Mg4 41.98(14) . . ?
O2_2 Mg2 Mg4 42.47(14) . . ?
N1_2 Mg2 Mg4 127.99(18) . . ?
Mg1 Mg2 Mg4 59.91(7) . . ?
O1_2 Mg2 Mg3 144.00(18) . . ?
O2_3 Mg2 Mg3 41.99(14) . . ?
O2_1 Mg2 Mg3 85.26(16) . . ?
O2_2 Mg2 Mg3 41.14(14) . . ?
N1_2 Mg2 Mg3 108.31(19) . . ?
Mg1 Mg2 Mg3 59.38(8) . . ?
Mg4 Mg2 Mg3 58.88(8) . . ?
O1_3 Mg3 O2_4 93.3(2) . . ?
O1_3 Mg3 O2_2 100.1(2) . . ?
O2_4 Mg3 O2_2 85.7(2) . . ?
O1_3 Mg3 O2_3 176.5(2) . . ?
O2_4 Mg3 O2_3 84.8(2) . . ?
O2_2 Mg3 O2_3 82.7(2) . . ?
O1_3 Mg3 N1_3 89.3(2) . . ?
O2_4 Mg3 N1_3 154.7(2) . . ?
O2_2 Mg3 N1_3 118.6(2) . . ?
O2_3 Mg3 N1_3 91.2(2) . . ?
O1_3 Mg3 Mg4 94.34(18) . . ?
O2_4 Mg3 Mg4 43.02(14) . . ?
O2_2 Mg3 Mg4 43.10(14) . . ?
O2_3 Mg3 Mg4 86.29(15) . . ?
N1_3 Mg3 Mg4 161.7(2) . . ?
O1_3 Mg3 Mg1 134.70(18) . . ?
O2_4 Mg3 Mg1 42.09(14) . . ?
O2_2 Mg3 Mg1 86.08(15) . . ?
O2_3 Mg3 Mg1 43.04(14) . . ?
N1_3 Mg3 Mg1 127.00(18) . . ?
Mg4 Mg3 Mg1 60.33(7) . . ?
O1_3 Mg3 Mg2 141.65(19) . . ?
O2_4 Mg3 Mg2 85.91(15) . . ?
O2_2 Mg3 Mg2 41.54(14) . . ?
O2_3 Mg3 Mg2 41.26(14) . . ?
N1_3 Mg3 Mg2 107.3(2) . . ?
Mg4 Mg3 Mg2 59.92(8) . . ?
Mg1 Mg3 Mg2 59.56(7) . . ?
O1_4 Mg4 O2_1 105.9(2) . . ?
O1_4 Mg4 O2_4 169.2(2) . . ?
O2_1 Mg4 O2_4 84.7(2) . . ?
O1_4 Mg4 O2_2 94.5(2) . . ?
O2_1 Mg4 O2_2 84.3(2) . . ?
O2_4 Mg4 O2_2 84.8(2) . . ?
O1_4 Mg4 N1_4 87.9(2) . . ?
O2_1 Mg4 N1_4 109.0(2) . . ?
O2_4 Mg4 N1_4 90.1(2) . . ?
O2_2 Mg4 N1_4 165.3(2) . . ?
O1_4 Mg4 Mg3 134.50(18) . . ?
O2_1 Mg4 Mg3 87.31(15) . . ?
O2_4 Mg4 Mg3 42.57(15) . . ?
O2_2 Mg4 Mg3 42.62(15) . . ?
N1_4 Mg4 Mg3 129.36(19) . . ?
O1_4 Mg4 Mg1 148.74(18) . . ?
O2_1 Mg4 Mg1 42.89(14) . . ?
O2_4 Mg4 Mg1 42.03(14) . . ?
O2_2 Mg4 Mg1 85.63(15) . . ?
N1_4 Mg4 Mg1 99.81(18) . . ?
Mg3 Mg4 Mg1 60.17(8) . . ?
O1_4 Mg4 Mg2 100.13(18) . . ?
O2_1 Mg4 Mg2 42.17(14) . . ?
O2_4 Mg4 Mg2 86.65(15) . . ?
O2_2 Mg4 Mg2 42.40(14) . . ?
N1_4 Mg4 Mg2 151.19(19) . . ?
Mg3 Mg4 Mg2 61.20(7) . . ?
Mg1 Mg4 Mg2 59.93(8) . . ?
C1_1 O1_1 Mg1 133.5(5) . . ?
C18_1 O2_1 Mg4 115.8(4) . . ?
C18_1 O2_1 Mg2 119.0(4) . . ?
Mg4 O2_1 Mg2 95.9(2) . . ?
C18_1 O2_1 Mg1 129.4(4) . . ?
Mg4 O2_1 Mg1 94.9(2) . . ?
Mg2 O2_1 Mg1 94.7(2) . . ?
C7_1 N1_1 C16_1 117.0(6) . . ?
C7_1 N1_1 Mg1 121.4(5) . . ?
C16_1 N1_1 Mg1 121.5(4) . . ?
O1_1 C1_1 C6_1 122.5(6) . . ?
O1_1 C1_1 C2_1 120.2(6) . . ?
C6_1 C1_1 C2_1 117.3(6) . . ?
C3_1 C2_1 C1_1 120.6(6) . . ?
C3_1 C2_1 C7_1 115.6(6) . . ?
C1_1 C2_1 C7_1 123.5(6) . . ?
C4_1 C3_1 C2_1 122.1(7) . . ?
C3_1 C4_1 C5_1 116.7(6) . . ?
C3_1 C4_1 C8_1 124.8(7) . . ?
C5_1 C4_1 C8_1 118.2(6) . . ?
C6_1 C5_1 C4_1 124.1(6) . . ?
C5_1 C6_1 C1_1 119.2(6) . . ?
C5_1 C6_1 C12_1 121.4(6) . . ?
C1_1 C6_1 C12_1 119.3(6) . . ?
N1_1 C7_1 C2_1 129.0(7) . . ?
C4_1 C8_1 C10_1 110.7(6) . . ?
C4_1 C8_1 C9_1 109.0(6) . . ?
C10_1 C8_1 C9_1 110.9(7) . . ?
C4_1 C8_1 C11_1 110.9(6) . . ?
C10_1 C8_1 C11_1 106.6(6) . . ?
C9_1 C8_1 C11_1 108.7(7) . . ?
C6_1 C12_1 C15_1 110.5(7) . . ?
C6_1 C12_1 C13_1 112.7(6) . . ?
C15_1 C12_1 C13_1 107.4(7) . . ?
C6_1 C12_1 C14_1 109.8(7) . . ?
C15_1 C12_1 C14_1 111.0(7) . . ?
C13_1 C12_1 C14_1 105.4(6) . . ?
N1_1 C16_1 C17_1 110.6(6) . . ?
C16_1 C17_1 C18_1 114.1(6) . . ?
O2_1 C18_1 C17_1 111.9(6) . . ?
C1_2 O1_2 Mg2 129.3(5) . . ?
C18_2 O2_2 Mg3 118.2(4) . . ?
C18_2 O2_2 Mg2 123.9(4) . . ?
Mg3 O2_2 Mg2 97.3(2) . . ?
C18_2 O2_2 Mg4 121.4(4) . . ?
Mg3 O2_2 Mg4 94.3(2) . . ?
Mg2 O2_2 Mg4 95.1(2) . . ?
C7_2 N1_2 C16_2 117.1(6) . . ?
C7_2 N1_2 Mg2 120.0(5) . . ?
C16_2 N1_2 Mg2 122.6(4) . . ?
O1_2 C1_2 C2_2 121.0(6) . . ?
O1_2 C1_2 C6_2 121.2(6) . . ?
C2_2 C1_2 C6_2 117.7(6) . . ?
C7_2 C2_2 C1_2 122.1(6) . . ?
C7_2 C2_2 C3_2 117.9(6) . . ?
C1_2 C2_2 C3_2 119.6(6) . . ?
C4_2 C3_2 C2_2 123.3(7) . . ?
C3_2 C4_2 C5_2 115.8(6) . . ?
C3_2 C4_2 C8_2 123.9(6) . . ?
C5_2 C4_2 C8_2 120.0(6) . . ?
C6_2 C5_2 C4_2 124.1(6) . . ?
C5_2 C6_2 C1_2 119.3(6) . . ?
C5_2 C6_2 C12_2 121.3(6) . . ?
C1_2 C6_2 C12_2 119.4(6) . . ?
N1_2 C7_2 C2_2 129.1(6) . . ?
C11_2 C8_2 C4_2 107.8(6) . . ?
C11_2 C8_2 C9_2 110.3(7) . . ?
C4_2 C8_2 C9_2 111.6(6) . . ?
C11_2 C8_2 C10_2 108.9(6) . . ?
C4_2 C8_2 C10_2 110.3(6) . . ?
C9_2 C8_2 C10_2 108.0(6) . . ?
C14_2 C12_2 C13_2 110.8(6) . . ?
C14_2 C12_2 C15_2 107.8(7) . . ?
C13_2 C12_2 C15_2 106.4(6) . . ?
C14_2 C12_2 C6_2 109.7(6) . . ?
C13_2 C12_2 C6_2 110.0(6) . . ?
C15_2 C12_2 C6_2 112.1(6) . . ?
N1_2 C16_2 C17_2 113.7(6) . . ?
C16_2 C17_2 C18_2 115.3(6) . . ?
O2_2 C18_2 C17_2 113.3(5) . . ?
C1_3 O1_3 Mg3 126.5(4) . . ?
C18_3 O2_3 Mg2 118.1(4) . . ?
C18_3 O2_3 Mg1 121.2(4) . . ?
Mg2 O2_3 Mg1 95.0(2) . . ?
C18_3 O2_3 Mg3 125.1(4) . . ?
Mg2 O2_3 Mg3 96.7(2) . . ?
Mg1 O2_3 Mg3 93.8(2) . . ?
C7_3 N1_3 C16_3 117.8(6) . . ?
C7_3 N1_3 Mg3 118.4(5) . . ?
C16_3 N1_3 Mg3 123.3(4) . . ?
O1_3 C1_3 C6_3 121.1(6) . . ?
O1_3 C1_3 C2_3 120.5(6) . . ?
C6_3 C1_3 C2_3 118.3(6) . . ?
C3_3 C2_3 C1_3 120.0(6) . . ?
C3_3 C2_3 C7_3 116.7(6) . . ?
C1_3 C2_3 C7_3 123.3(6) . . ?
C4_3 C3_3 C2_3 122.5(7) . . ?
C3_3 C4_3 C5_3 117.0(7) . . ?
C3_3 C4_3 C8_3 120.2(7) . . ?
C5_3 C4_3 C8_3 122.8(7) . . ?
C6_3 C5_3 C4_3 124.2(7) . . ?
C5_3 C6_3 C1_3 117.8(7) . . ?
C5_3 C6_3 C12_3 122.0(6) . . ?
C1_3 C6_3 C12_3 120.2(6) . . ?
N1_3 C7_3 C2_3 128.7(7) . . ?
C11_3 C8_3 C10_3 110.9(7) . . ?
C11_3 C8_3 C4_3 110.8(7) . . ?
C10_3 C8_3 C4_3 109.1(7) . . ?
C11_3 C8_3 C9_3 107.3(7) . . ?
C10_3 C8_3 C9_3 110.7(8) . . ?
C4_3 C8_3 C9_3 108.1(7) . . ?
C14_3 C12_3 C15_3 111.6(7) . . ?
C14_3 C12_3 C13_3 108.0(6) . . ?
C15_3 C12_3 C13_3 106.2(6) . . ?
C14_3 C12_3 C6_3 108.8(6) . . ?
C15_3 C12_3 C6_3 111.0(6) . . ?
C13_3 C12_3 C6_3 111.2(6) . . ?
N1_3 C16_3 C17_3 113.9(6) . . ?
C16_3 C17_3 C18_3 114.5(6) . . ?
O2_3 C18_3 C17_3 113.5(5) . . ?
C1_4 O1_4 Mg4 131.5(5) . . ?
C18_4 O2_4 Mg1 116.7(4) . . ?
C18_4 O2_4 Mg3 119.5(4) . . ?
Mg1 O2_4 Mg3 95.8(2) . . ?
C18_4 O2_4 Mg4 128.0(4) . . ?
Mg1 O2_4 Mg4 95.5(2) . . ?
Mg3 O2_4 Mg4 94.4(2) . . ?
C7_4 N1_4 C16_4 117.5(6) . . ?
C7_4 N1_4 Mg4 122.0(5) . . ?
C16_4 N1_4 Mg4 120.4(4) . . ?
O1_4 C1_4 C6_4 121.7(6) . . ?
O1_4 C1_4 C2_4 120.8(6) . . ?
C6_4 C1_4 C2_4 117.5(6) . . ?
C3_4 C2_4 C7_4 117.7(6) . . ?
C3_4 C2_4 C1_4 119.3(6) . . ?
C7_4 C2_4 C1_4 123.0(6) . . ?
C4_4 C3_4 C2_4 123.6(7) . . ?
C3_4 C4_4 C5_4 116.0(6) . . ?
C3_4 C4_4 C8_4 124.4(6) . . ?
C5_4 C4_4 C8_4 119.5(6) . . ?
C6_4 C5_4 C4_4 123.5(7) . . ?
C5_4 C6_4 C1_4 120.0(6) . . ?
C5_4 C6_4 C12_4 119.3(6) . . ?
C1_4 C6_4 C12_4 120.7(6) . . ?
N1_4 C7_4 C2_4 128.3(7) . . ?
C11_4 C8_4 C10_4 110.4(7) . . ?
C11_4 C8_4 C9_4 108.1(6) . . ?
C10_4 C8_4 C9_4 110.0(6) . . ?
C11_4 C8_4 C4_4 110.2(6) . . ?
C10_4 C8_4 C4_4 107.5(6) . . ?
C9_4 C8_4 C4_4 110.7(6) . . ?
C14_4 C12_4 C13_4 107.5(7) . . ?
C14_4 C12_4 C15_4 107.8(7) . . ?
C13_4 C12_4 C15_4 110.1(6) . . ?
C14_4 C12_4 C6_4 113.5(6) . . ?
C13_4 C12_4 C6_4 107.7(6) . . ?
C15_4 C12_4 C6_4 110.2(6) . . ?
N1_4 C16_4 C17_4 111.8(6) . . ?
C18_4 C17_4 C16_4 113.4(6) . . ?
O2_4 C18_4 C17_4 114.2(6) . . ?
C6_5 C1_5 C2_5 117.8(9) . . ?
C6_5 C1_5 C7_5 121.8(10) . . ?
C2_5 C1_5 C7_5 120.4(9) . . ?
C3_5 C2_5 C1_5 121.1(9) . . ?
C2_5 C3_5 C4_5 119.6(10) . . ?
C3_5 C4_5 C5_5 121.3(10) . . ?
C6_5 C5_5 C4_5 118.8(9) . . ?
C5_5 C6_5 C1_5 121.2(10) . . ?
C6_6 C1_6 C2_6 115.9(10) . . ?
C6_6 C1_6 C7_6 122.5(10) . . ?
C2_6 C1_6 C7_6 121.6(9) . . ?
C3_6 C2_6 C1_6 122.4(9) . . ?
C2_6 C3_6 C4_6 117.8(11) . . ?
C5_6 C4_6 C3_6 121.3(11) . . ?
C4_6 C5_6 C6_6 120.0(9) . . ?
C5_6 C6_6 C1_6 122.4(10) . . ?
C2_7 C1_7 C6_7 115.9(10) . . ?
C2_7 C1_7 C7_7 126.3(12) . . ?
C6_7 C1_7 C7_7 117.7(10) . . ?
C1_7 C2_7 C3_7 126.8(11) . . ?
C2_7 C3_7 C4_7 117.6(10) . . ?
C5_7 C4_7 C3_7 118.2(10) . . ?
C4_7 C5_7 C6_7 123.3(11) . . ?
C5_7 C6_7 C1_7 118.0(10) . . ?

_refine_diff_density_max         0.671
_refine_diff_density_min         -0.949
_refine_diff_density_rms         0.103

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

data_sw_mg_pbu_aaopham

_database_code_depnum_ccdc_archive 'CCDC 1948184'
loop_
_audit_author_name
_audit_author_address
'Christoph Woelper' 'Universitaet Duisburg Essen'
_audit_update_record             
;
2019-08-20 deposited with the CCDC.	2019-11-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C80 H124 Mg4 N4 O14'
_chemical_formula_weight         1463.06

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'
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'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.1387(7)
_cell_length_b                   20.3990(13)
_cell_length_c                   17.5736(11)
_cell_angle_alpha                90
_cell_angle_beta                 91.793(4)
_cell_angle_gamma                90
_cell_volume                     3991.1(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9875
_cell_measurement_theta_min      2.31
_cell_measurement_theta_max      28.02

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.217
_exptl_crystal_F_000             1584
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.266
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.052
_exptl_absorpt_coefficient_mu    0.110
_shelx_estimated_absorpt_T_min   0.971
_shelx_estimated_absorpt_T_max   0.994
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.61
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   
; 
 SADABS
 R.H. Blessing, Acta Cryst. (1995) A51 33-38 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'Triumph Goebel mirror'
_diffrn_measurement_device_type  'Bruker D8 KAPPA II (APEX II detector)'
_diffrn_measurement_method       'Data collection strategy APEX 2/COSMO'
_diffrn_detector_area_resol_mean 512
_diffrn_reflns_number            71773
_diffrn_reflns_av_unetI/netI     0.0624
_diffrn_reflns_av_R_equivalents  0.0751
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         1.530
_diffrn_reflns_theta_max         28.282
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             9730
_reflns_number_gt                6143
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'BRUKER APEX2(v2009.5-1)'
_computing_cell_refinement       'BRUKER APEX2(v2009.5-1)'
_computing_data_reduction        'BRUKER APEX2(v2009.5-1)'
_computing_structure_solution    'BRUKER APEX2(v2009.5-1)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'ORTEP/PLATON (Spek)'
_computing_publication_material  'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'

_refine_special_details          
;
 Treatment of hydrogen atoms:    
 Riding model on idealized geometries 
 with the 1.2 fold isotropic displacement 
 parameters of the equivalent Uij of the 
 corresponding carbon atom.
 The methyl groups are idealized with
 tetrahedral angles in a combined 
 rotating and rigid group refinement
 with the 1.5 fold isotropic displacement
 parameters of the equivalent Uij of the 
 corresponding carbon atom.
 Disorder:
 One tBu group is disordered over two positions. Its bond lengths were
 restrained to be equal (SADI) and RIGU restraints applied to the adp.
 The H atoms of the minor component were placed on ideal staggered positions
 (AFIX 33) to allow the refinement to converge.
 Disorder solvent:
 A THF molecule is disordered. Two alternate positions could be identified
 and refined but the adp suggest further disorder. SADI restraints were
 applied to the corresponding 1,2 and 1,3 distances and RIGU restraints to
 the adp.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0647P)²+3.1131P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   diffmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9730
_refine_ls_number_parameters     530
_refine_ls_number_restraints     285
_refine_ls_R_factor_all          0.1107
_refine_ls_R_factor_gt           0.0578
_refine_ls_wR_factor_ref         0.1600
_refine_ls_wR_factor_gt          0.1314
_refine_ls_goodness_of_fit_ref   1.055
_refine_ls_restrained_S_all      1.071
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Mg1 Mg 0.61884(6) 0.08154(4) 0.40915(4) 0.01871(17) Uani 1 1 d . . . . .
Mg2 Mg 0.47005(6) 0.05822(4) 0.55205(4) 0.01817(17) Uani 1 1 d . . . . .
O1_1 O 0.77390(13) 0.12151(8) 0.43093(8) 0.0226(3) Uani 1 1 d . . . . .
O2_1 O 0.54330(13) 0.00381(7) 0.35997(8) 0.0210(3) Uani 1 1 d . . . . .
N2_1 N 0.62655(16) 0.12745(9) 0.29786(10) 0.0219(4) Uani 1 1 d . . . . .
C1_1 C 0.85593(19) 0.14717(11) 0.38891(12) 0.0197(5) Uani 1 1 d . . . . .
C2_1 C 0.83543(19) 0.16353(11) 0.31049(12) 0.0206(5) Uani 1 1 d . . . . .
C3_1 C 0.9280(2) 0.19142(11) 0.26908(13) 0.0234(5) Uani 1 1 d . . . . .
H3_1 H 0.912847 0.200927 0.216735 0.028 Uiso 1 1 calc R U . . .
C4_1 C 1.0402(2) 0.20580(11) 0.30049(13) 0.0244(5) Uani 1 1 d . . . . .
C5_1 C 1.0602(2) 0.18855(11) 0.37718(13) 0.0246(5) Uani 1 1 d . . . . .
H5_1 H 1.136740 0.196689 0.400664 0.030 Uiso 1 1 calc R U . . .
C6_1 C 0.9718(2) 0.16013(11) 0.41931(13) 0.0227(5) Uani 1 1 d . . . . .
H6_1 H 0.989831 0.148870 0.470862 0.027 Uiso 1 1 calc R U . . .
C7_1 C 0.7224(2) 0.15151(11) 0.27007(13) 0.0227(5) Uani 1 1 d . . . . .
H7_1 H 0.718647 0.162549 0.217530 0.027 Uiso 1 1 calc R U . . .
C8_1 C 1.1364(2) 0.23827(13) 0.25301(14) 0.0294(5) Uani 1 1 d . . . . .
C9_1 C 1.2544(3) 0.24864(19) 0.29942(17) 0.0471(10) Uani 0.936(5) 1 d D . P A 3
H9A_1 H 1.314893 0.267520 0.266564 0.071 Uiso 0.936(5) 1 calc R U P A 3
H9B_1 H 1.283138 0.206437 0.319420 0.071 Uiso 0.936(5) 1 calc R U P A 3
H9C_1 H 1.240186 0.278576 0.341817 0.071 Uiso 0.936(5) 1 calc R U P A 3
C10_1 C 1.1654(3) 0.19509(17) 0.18539(16) 0.0432(9) Uani 0.936(5) 1 d D . P A 3
H10A_1 H 1.093725 0.190644 0.151973 0.065 Uiso 0.936(5) 1 calc R U P A 3
H10B_1 H 1.190709 0.151693 0.203631 0.065 Uiso 0.936(5) 1 calc R U P A 3
H10C_1 H 1.230245 0.215118 0.157030 0.065 Uiso 0.936(5) 1 calc R U P A 3
C11_1 C 1.0916(3) 0.30426(16) 0.2246(2) 0.0516(10) Uani 0.936(5) 1 d D . P A 3
H11A_1 H 1.153100 0.324873 0.193924 0.077 Uiso 0.936(5) 1 calc R U P A 3
H11B_1 H 1.074592 0.332421 0.268145 0.077 Uiso 0.936(5) 1 calc R U P A 3
H11C_1 H 1.017986 0.298161 0.193367 0.077 Uiso 0.936(5) 1 calc R U P A 3
C9'_1 C 1.243(5) 0.191(2) 0.241(3) 0.069(18) Uiso 0.064(5) 1 d D . P A 4
H9'1_1 H 1.213046 0.149771 0.220319 0.104 Uiso 0.064(5) 1 calc R U P A 4
H9'2_1 H 1.298304 0.211292 0.205405 0.104 Uiso 0.064(5) 1 calc R U P A 4
H9'3_1 H 1.285334 0.183614 0.289959 0.104 Uiso 0.064(5) 1 calc R U P A 4
C10'_1 C 1.084(3) 0.247(2) 0.164(2) 0.034(11) Uiso 0.064(5) 1 d D . P A 4
H10D_1 H 1.063359 0.203959 0.142971 0.052 Uiso 0.064(5) 1 calc R U P A 4
H10E_1 H 1.012974 0.275053 0.163501 0.052 Uiso 0.064(5) 1 calc R U P A 4
H10F_1 H 1.146360 0.267280 0.133426 0.052 Uiso 0.064(5) 1 calc R U P A 4
C11'_1 C 1.166(6) 0.299(3) 0.282(3) 0.09(2) Uiso 0.064(5) 1 d D . P A 4
H11D_1 H 1.227510 0.319337 0.251208 0.129 Uiso 0.064(5) 1 calc R U P A 4
H11E_1 H 1.094162 0.327080 0.281355 0.129 Uiso 0.064(5) 1 calc R U P A 4
H11F_1 H 1.196734 0.294455 0.334731 0.129 Uiso 0.064(5) 1 calc R U P A 4
C12_1 C 0.5236(2) 0.12141(13) 0.24370(14) 0.0306(6) Uani 1 1 d . . . . .
H12A_1 H 0.552331 0.106226 0.193963 0.037 Uiso 0.919(7) 1 calc R U P B 5
H12B_1 H 0.486063 0.165012 0.236030 0.037 Uiso 0.919(7) 1 calc R U P B 5
H12C_1 H 0.542790 0.141410 0.194215 0.037 Uiso 0.081(7) 1 calc R U P B 6
H12D_1 H 0.452401 0.143912 0.263712 0.037 Uiso 0.081(7) 1 calc R U P B 6
C13_1 C 0.4300(2) 0.07363(13) 0.27175(15) 0.0268(8) Uani 0.919(7) 1 d . . P B 5
H13A_1 H 0.393724 0.092349 0.317638 0.032 Uiso 0.919(7) 1 calc R U P B 5
H13B_1 H 0.365438 0.069356 0.232065 0.032 Uiso 0.919(7) 1 calc R U P B 5
C13'_1 C 0.498(3) 0.0452(16) 0.2335(18) 0.033(9) Uiso 0.081(7) 1 d . . P B 6
H13C_1 H 0.427215 0.041375 0.197923 0.039 Uiso 0.081(7) 1 calc R U P B 6
H13D_1 H 0.566818 0.026562 0.207033 0.039 Uiso 0.081(7) 1 calc R U P B 6
C14_1 C 0.4771(2) 0.00638(13) 0.29090(13) 0.0310(6) Uani 1 1 d . . . . .
H14A_1 H 0.408580 -0.024352 0.293398 0.037 Uiso 0.919(7) 1 calc R U P B 5
H14B_1 H 0.528785 -0.008578 0.249479 0.037 Uiso 0.919(7) 1 calc R U P B 5
H14C_1 H 0.478668 -0.038683 0.270030 0.037 Uiso 0.081(7) 1 calc R U P B 6
H14D_1 H 0.393000 0.014782 0.304636 0.037 Uiso 0.081(7) 1 calc R U P B 6
O1_2 O 0.49070(13) 0.12761(7) 0.46509(8) 0.0202(3) Uani 1 1 d . . . . .
O2_2 O 0.37908(12) -0.02009(7) 0.49710(8) 0.0173(3) Uani 1 1 d . . . . .
N1_2 N 0.29350(16) 0.10266(9) 0.55368(10) 0.0212(4) Uani 1 1 d . . . . .
C1_2 C 0.45517(19) 0.18933(11) 0.46857(12) 0.0203(5) Uani 1 1 d . . . . .
C2_2 C 0.34788(19) 0.20833(11) 0.50309(12) 0.0211(5) Uani 1 1 d . . . . .
C3_2 C 0.3114(2) 0.27416(11) 0.50106(12) 0.0224(5) Uani 1 1 d . . . . .
H3_2 H 0.236880 0.285242 0.522563 0.027 Uiso 1 1 calc R U . . .
C4_2 C 0.3783(2) 0.32387(11) 0.46933(13) 0.0237(5) Uani 1 1 d . . . . .
C5_2 C 0.4860(2) 0.30453(11) 0.43727(13) 0.0257(5) Uani 1 1 d . . . . .
H5_2 H 0.535560 0.337018 0.415575 0.031 Uiso 1 1 calc R U . . .
C6_2 C 0.5230(2) 0.23991(11) 0.43597(13) 0.0238(5) Uani 1 1 d . . . . .
H6_2 H 0.596071 0.229236 0.412463 0.029 Uiso 1 1 calc R U . . .
C7_2 C 0.2657(2) 0.16107(11) 0.53469(12) 0.0217(5) Uani 1 1 d . . . . .
H7_2 H 0.185294 0.174743 0.541721 0.026 Uiso 1 1 calc R U . . .
C8_2 C 0.3369(2) 0.39529(12) 0.46995(14) 0.0270(5) Uani 1 1 d . . . . .
C9_2 C 0.2010(3) 0.40129(14) 0.47772(19) 0.0453(7) Uani 1 1 d . . . . .
H9A_2 H 0.177370 0.447437 0.473200 0.068 Uiso 1 1 calc R U . . .
H9B_2 H 0.178462 0.384462 0.527523 0.068 Uiso 1 1 calc R U . . .
H9C_2 H 0.159972 0.375799 0.437410 0.068 Uiso 1 1 calc R U . . .
C10_2 C 0.3981(3) 0.42987(14) 0.53801(17) 0.0474(8) Uani 1 1 d . . . . .
H10A_2 H 0.485293 0.429252 0.532352 0.071 Uiso 1 1 calc R U . . .
H10B_2 H 0.377917 0.407149 0.585060 0.071 Uiso 1 1 calc R U . . .
H10C_2 H 0.370119 0.475371 0.540215 0.071 Uiso 1 1 calc R U . . .
C11_2 C 0.3695(3) 0.43025(13) 0.39650(16) 0.0393(7) Uani 1 1 d . . . . .
H11A_2 H 0.334402 0.406530 0.352709 0.059 Uiso 1 1 calc R U . . .
H11B_2 H 0.457066 0.431540 0.392706 0.059 Uiso 1 1 calc R U . . .
H11C_2 H 0.337966 0.475091 0.396985 0.059 Uiso 1 1 calc R U . . .
C12_2 C 0.19565(19) 0.05711(11) 0.56978(13) 0.0236(5) Uani 1 1 d . . . . .
H12A_2 H 0.123451 0.081934 0.584187 0.028 Uiso 1 1 calc R U . . .
H12B_2 H 0.219798 0.028125 0.612775 0.028 Uiso 1 1 calc R U . . .
C13_2 C 0.1670(2) 0.01576(11) 0.49842(14) 0.0248(5) Uani 1 1 d . . . . .
H13A_2 H 0.128787 -0.025721 0.514082 0.030 Uiso 1 1 calc R U . . .
H13B_2 H 0.108202 0.039783 0.465474 0.030 Uiso 1 1 calc R U . . .
C14_2 C 0.27703(19) -0.00039(11) 0.45216(12) 0.0218(5) Uani 1 1 d . . . . .
H14A_2 H 0.255798 -0.035961 0.415845 0.026 Uiso 1 1 calc R U . . .
H14B_2 H 0.298516 0.038698 0.422096 0.026 Uiso 1 1 calc R U . . .
O1_3 O 0.55230(14) 0.13096(8) 0.62247(9) 0.0244(4) Uani 1 1 d D . . . .
C1_3 C 0.5073(2) 0.15791(13) 0.69151(14) 0.0333(6) Uani 1 1 d D . . . .
H1A_3 H 0.453696 0.126230 0.716311 0.040 Uiso 1 1 calc R U . . .
H1AB_3 H 0.461927 0.198815 0.680905 0.040 Uiso 1 1 calc R U . . .
C2_3 C 0.6175(3) 0.17164(15) 0.74167(15) 0.0437(7) Uani 1 1 d D . . . .
H2A_3 H 0.628835 0.137180 0.780901 0.052 Uiso 1 1 calc R U . . .
H2AB_3 H 0.610961 0.214728 0.767129 0.052 Uiso 1 1 calc R U . . .
C3_3 C 0.7216(2) 0.17135(15) 0.68584(16) 0.0427(7) Uani 1 1 d D . . . .
H3A_3 H 0.770623 0.211645 0.691319 0.051 Uiso 1 1 calc R U . . .
H3AB_3 H 0.773988 0.132680 0.694339 0.051 Uiso 1 1 calc R U . . .
C4_3 C 0.6590(2) 0.16845(12) 0.60876(14) 0.0288(5) Uani 1 1 d D . . . .
H4A_3 H 0.638460 0.212941 0.589976 0.035 Uiso 1 1 calc R U . . .
H4AB_3 H 0.709627 0.146321 0.571247 0.035 Uiso 1 1 calc R U . . .
O1_4 O 0.8282(3) 0.32128(12) 0.57993(12) 0.0660(7) Uani 1 1 d D . . . .
C1_4 C 0.8757(3) 0.28512(15) 0.51877(17) 0.0487(7) Uani 1 1 d D . . . .
H1A_4 H 0.836938 0.241523 0.515092 0.058 Uiso 1 1 calc R U . . .
H1AB_4 H 0.963213 0.278685 0.527262 0.058 Uiso 1 1 calc R U . . .
C2_4 C 0.8515(3) 0.32368(15) 0.44580(17) 0.0465(7) Uani 1 1 d D . . . .
H2A_4 H 0.923427 0.325152 0.414186 0.056 Uiso 1 1 calc R U . . .
H2AB_4 H 0.783567 0.304668 0.415525 0.056 Uiso 1 1 calc R U . . .
C4_4 C 0.7648(3) 0.37493(19) 0.54973(19) 0.0630(10) Uani 1 1 d D . . . .
H4A_4 H 0.771249 0.412880 0.584728 0.076 Uiso 1 1 calc R U . . .
H4AB_4 H 0.678796 0.363809 0.541615 0.076 Uiso 1 1 calc R U . . .
C3_4 C 0.8207(4) 0.39063(17) 0.4754(2) 0.0707(11) Uani 1 1 d D . . . .
H3A_4 H 0.893591 0.417948 0.482992 0.085 Uiso 1 1 calc R U . . .
H3AB_4 H 0.763352 0.413537 0.440397 0.085 Uiso 1 1 calc R U . . .
O1_5 O 0.9995(9) 0.0174(9) 0.1547(5) 0.195(7) Uani 0.536(8) 1 d D . P C 1
C1_5 C 0.9299(8) 0.0025(6) 0.2195(6) 0.073(3) Uani 0.536(8) 1 d D . P C 1
H1A_5 H 0.891447 -0.040990 0.213163 0.087 Uiso 0.536(8) 1 calc R U P C 1
H1B_5 H 0.866227 0.035797 0.225335 0.087 Uiso 0.536(8) 1 calc R U P C 1
C3_5 C 1.1334(6) 0.0089(5) 0.2579(4) 0.079(3) Uani 0.536(8) 1 d D . P C 1
H3A_5 H 1.173316 0.048218 0.279927 0.095 Uiso 0.536(8) 1 calc R U P C 1
H3B_5 H 1.182101 -0.030049 0.272214 0.095 Uiso 0.536(8) 1 calc R U P C 1
C4_5 C 1.1238(7) 0.0148(5) 0.1750(4) 0.074(3) Uani 0.536(8) 1 d D . P C 1
H4A_5 H 1.164682 0.055066 0.158096 0.089 Uiso 0.536(8) 1 calc R U P C 1
H4B_5 H 1.161691 -0.023459 0.150675 0.089 Uiso 0.536(8) 1 calc R U P C 1
C2_5 C 1.0124(7) 0.0025(9) 0.2871(5) 0.059(3) Uani 0.536(8) 1 d D . P C 1
H2A_5 H 0.994283 0.039657 0.321078 0.071 Uiso 0.536(8) 1 calc R U P C 1
H2B_5 H 1.004803 -0.038880 0.315989 0.071 Uiso 0.536(8) 1 calc R U P C 1
O1_6 O 0.8919(7) 0.0142(4) 0.1681(3) 0.092(3) Uani 0.464(8) 1 d D . P C 2
C1_6 C 0.8886(8) -0.0066(5) 0.2446(5) 0.052(2) Uani 0.464(8) 1 d D . P C 2
H1A_6 H 0.855684 -0.051532 0.247553 0.062 Uiso 0.464(8) 1 calc R U P C 2
H1B_6 H 0.837295 0.023118 0.274107 0.062 Uiso 0.464(8) 1 calc R U P C 2
C2_6 C 1.0175(10) -0.0049(13) 0.2765(5) 0.082(5) Uani 0.464(8) 1 d D . P C 2
H2A_6 H 1.033961 0.036581 0.304034 0.099 Uiso 0.464(8) 1 calc R U P C 2
H2B_6 H 1.032957 -0.042119 0.311647 0.099 Uiso 0.464(8) 1 calc R U P C 2
C3_6 C 1.0939(8) -0.0103(6) 0.2070(6) 0.089(3) Uani 0.464(8) 1 d D . P C 2
H3A_6 H 1.103734 -0.056400 0.190534 0.107 Uiso 0.464(8) 1 calc R U P C 2
H3B_6 H 1.173849 0.010099 0.215406 0.107 Uiso 0.464(8) 1 calc R U P C 2
C4_6 C 1.0138(10) 0.0293(5) 0.1502(6) 0.065(3) Uani 0.464(8) 1 d D . P C 2
H4A_6 H 1.029346 0.076823 0.156023 0.079 Uiso 0.464(8) 1 calc R U P C 2
H4B_6 H 1.030057 0.016414 0.097191 0.079 Uiso 0.464(8) 1 calc R U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 O1_1 1.9373(16) . ?
Mg1 O2_1 1.9808(17) . ?
Mg1 O1_2 1.9937(16) . ?
Mg1 O2_2 2.0698(15) 3_656 ?
Mg1 N2_1 2.1725(19) . ?
Mg1 Mg2 3.0887(10) . ?
Mg1 Mg2 3.1009(10) 3_656 ?
Mg2 O2_1 2.0069(16) 3_656 ?
Mg2 O2_2 2.0654(16) 3_656 ?
Mg2 O1_2 2.1010(16) . ?
Mg2 O2_2 2.1096(16) . ?
Mg2 O1_3 2.1216(17) . ?
Mg2 N1_2 2.166(2) . ?
Mg2 Mg2 3.0840(14) 3_656 ?
O1_1 C1_1 1.302(3) . ?
O2_1 C14_1 1.401(3) . ?
N2_1 C7_1 1.285(3) . ?
N2_1 C12_1 1.473(3) . ?
C1_1 C6_1 1.406(3) . ?
C1_1 C2_1 1.429(3) . ?
C2_1 C3_1 1.401(3) . ?
C2_1 C7_1 1.447(3) . ?
C3_1 C4_1 1.382(3) . ?
C4_1 C5_1 1.404(3) . ?
C4_1 C8_1 1.530(3) . ?
C5_1 C6_1 1.378(3) . ?
C8_1 C11'_1 1.38(4) . ?
C8_1 C11_1 1.515(4) . ?
C8_1 C10_1 1.522(4) . ?
C8_1 C9_1 1.539(4) . ?
C8_1 C9'_1 1.54(4) . ?
C8_1 C10'_1 1.66(3) . ?
C12_1 C13_1 1.520(3) . ?
C12_1 C13'_1 1.59(3) . ?
C13_1 C14_1 1.503(4) . ?
C13'_1 C14_1 1.31(3) . ?
O1_2 C1_2 1.322(3) . ?
O2_2 C14_2 1.422(2) . ?
N1_2 C7_2 1.273(3) . ?
N1_2 C12_2 1.466(3) . ?
C1_2 C6_2 1.411(3) . ?
C1_2 C2_2 1.411(3) . ?
C2_2 C3_2 1.403(3) . ?
C2_2 C7_2 1.452(3) . ?
C3_2 C4_2 1.386(3) . ?
C4_2 C5_2 1.398(3) . ?
C4_2 C8_2 1.528(3) . ?
C5_2 C6_2 1.381(3) . ?
C8_2 C11_2 1.528(3) . ?
C8_2 C9_2 1.529(4) . ?
C8_2 C10_2 1.530(4) . ?
C12_2 C13_2 1.536(3) . ?
C13_2 C14_2 1.528(3) . ?
O1_3 C1_3 1.437(3) . ?
O1_3 C4_3 1.440(3) . ?
C1_3 C2_3 1.515(4) . ?
C2_3 C3_3 1.542(4) . ?
C3_3 C4_3 1.505(3) . ?
O1_4 C4_4 1.398(4) . ?
O1_4 C1_4 1.420(3) . ?
C1_4 C2_4 1.521(4) . ?
C2_4 C3_4 1.504(4) . ?
C4_4 C3_4 1.500(5) . ?
O1_5 C4_5 1.420(10) . ?
O1_5 C1_5 1.430(10) . ?
C1_5 C2_5 1.480(10) . ?
C3_5 C4_5 1.462(9) . ?
C3_5 C2_5 1.463(9) . ?
O1_6 C1_6 1.413(8) . ?
O1_6 C4_6 1.437(10) . ?
C1_6 C2_6 1.524(11) . ?
C2_6 C3_6 1.515(11) . ?
C3_6 C4_6 1.546(11) . ?

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
O1_1 Mg1 O2_1 141.91(8) . . ?
O1_1 Mg1 O1_2 110.60(7) . . ?
O2_1 Mg1 O1_2 106.95(7) . . ?
O1_1 Mg1 O2_2 96.31(6) . 3_656 ?
O2_1 Mg1 O2_2 81.75(6) . 3_656 ?
O1_2 Mg1 O2_2 83.30(6) . 3_656 ?
O1_1 Mg1 N2_1 86.35(7) . . ?
O2_1 Mg1 N2_1 88.88(7) . . ?
O1_2 Mg1 N2_1 106.84(7) . . ?
O2_2 Mg1 N2_1 167.93(7) 3_656 . ?
O1_1 Mg1 Mg2 113.70(5) . . ?
O2_1 Mg1 Mg2 90.00(5) . . ?
O1_2 Mg1 Mg2 42.36(5) . . ?
O2_2 Mg1 Mg2 41.62(4) 3_656 . ?
N2_1 Mg1 Mg2 146.68(6) . . ?
O1_1 Mg1 Mg2 129.22(6) . 3_656 ?
O2_1 Mg1 Mg2 39.26(5) . 3_656 ?
O1_2 Mg1 Mg2 94.97(5) . 3_656 ?
O2_2 Mg1 Mg2 42.60(4) 3_656 3_656 ?
N2_1 Mg1 Mg2 128.03(6) . 3_656 ?
Mg2 Mg1 Mg2 59.77(3) . 3_656 ?
O2_1 Mg2 O2_2 99.53(7) 3_656 3_656 ?
O2_1 Mg2 O1_2 176.00(7) 3_656 . ?
O2_2 Mg2 O1_2 80.83(6) 3_656 . ?
O2_1 Mg2 O2_2 80.16(6) 3_656 . ?
O2_2 Mg2 O2_2 84.77(6) 3_656 . ?
O1_2 Mg2 O2_2 103.83(6) . . ?
O2_1 Mg2 O1_3 91.87(7) 3_656 . ?
O2_2 Mg2 O1_3 99.51(6) 3_656 . ?
O1_2 Mg2 O1_3 84.15(6) . . ?
O2_2 Mg2 O1_3 171.53(7) . . ?
O2_1 Mg2 N1_2 99.46(7) 3_656 . ?
O2_2 Mg2 N1_2 156.05(7) 3_656 . ?
O1_2 Mg2 N1_2 81.25(7) . . ?
O2_2 Mg2 N1_2 84.24(7) . . ?
O1_3 Mg2 N1_2 94.32(7) . . ?
O2_1 Mg2 Mg2 89.66(5) 3_656 3_656 ?
O2_2 Mg2 Mg2 42.94(4) 3_656 3_656 ?
O1_2 Mg2 Mg2 93.25(5) . 3_656 ?
O2_2 Mg2 Mg2 41.83(4) . 3_656 ?
O1_3 Mg2 Mg2 141.93(6) . 3_656 ?
N1_2 Mg2 Mg2 122.92(6) . 3_656 ?
O2_1 Mg2 Mg1 141.08(6) 3_656 . ?
O2_2 Mg2 Mg1 41.73(4) 3_656 . ?
O1_2 Mg2 Mg1 39.74(4) . . ?
O2_2 Mg2 Mg1 90.38(5) . . ?
O1_3 Mg2 Mg1 97.68(5) . . ?
N1_2 Mg2 Mg1 117.18(6) . . ?
Mg2 Mg2 Mg1 60.31(3) 3_656 . ?
O2_1 Mg2 Mg1 38.65(5) 3_656 3_656 ?
O2_2 Mg2 Mg1 90.87(5) 3_656 3_656 ?
O1_2 Mg2 Mg1 145.32(5) . 3_656 ?
O2_2 Mg2 Mg1 41.61(4) . 3_656 ?
O1_3 Mg2 Mg1 130.52(5) . 3_656 ?
N1_2 Mg2 Mg1 94.91(6) . 3_656 ?
Mg2 Mg2 Mg1 59.92(3) 3_656 3_656 ?
Mg1 Mg2 Mg1 120.23(3) . 3_656 ?
C1_1 O1_1 Mg1 133.95(14) . . ?
C14_1 O2_1 Mg1 123.56(14) . . ?
C14_1 O2_1 Mg2 129.89(14) . 3_656 ?
Mg1 O2_1 Mg2 102.08(7) . 3_656 ?
C7_1 N2_1 C12_1 115.20(19) . . ?
C7_1 N2_1 Mg1 124.29(15) . . ?
C12_1 N2_1 Mg1 119.60(14) . . ?
O1_1 C1_1 C6_1 120.79(19) . . ?
O1_1 C1_1 C2_1 123.15(19) . . ?
C6_1 C1_1 C2_1 116.06(19) . . ?
C3_1 C2_1 C1_1 119.8(2) . . ?
C3_1 C2_1 C7_1 117.19(19) . . ?
C1_1 C2_1 C7_1 122.96(19) . . ?
C4_1 C3_1 C2_1 123.3(2) . . ?
C3_1 C4_1 C5_1 116.4(2) . . ?
C3_1 C4_1 C8_1 121.0(2) . . ?
C5_1 C4_1 C8_1 122.6(2) . . ?
C6_1 C5_1 C4_1 121.8(2) . . ?
C5_1 C6_1 C1_1 122.5(2) . . ?
N2_1 C7_1 C2_1 126.8(2) . . ?
C11_1 C8_1 C10_1 109.4(2) . . ?
C11'_1 C8_1 C4_1 110(3) . . ?
C11_1 C8_1 C4_1 109.6(2) . . ?
C10_1 C8_1 C4_1 110.1(2) . . ?
C11_1 C8_1 C9_1 108.6(2) . . ?
C10_1 C8_1 C9_1 107.2(2) . . ?
C4_1 C8_1 C9_1 111.8(2) . . ?
C11'_1 C8_1 C9'_1 116(3) . . ?
C4_1 C8_1 C9'_1 111(2) . . ?
C11'_1 C8_1 C10'_1 109(2) . . ?
C4_1 C8_1 C10'_1 109.3(15) . . ?
C9'_1 C8_1 C10'_1 101(2) . . ?
N2_1 C12_1 C13_1 111.83(19) . . ?
N2_1 C12_1 C13'_1 106.9(11) . . ?
C14_1 C13_1 C12_1 114.8(2) . . ?
C14_1 C13'_1 C12_1 123(2) . . ?
C13'_1 C14_1 O2_1 126.2(14) . . ?
O2_1 C14_1 C13_1 113.5(2) . . ?
C1_2 O1_2 Mg1 133.78(14) . . ?
C1_2 O1_2 Mg2 124.64(13) . . ?
Mg1 O1_2 Mg2 97.90(7) . . ?
C14_2 O2_2 Mg2 121.40(12) . 3_656 ?
C14_2 O2_2 Mg1 127.03(13) . 3_656 ?
Mg2 O2_2 Mg1 96.65(6) 3_656 3_656 ?
C14_2 O2_2 Mg2 113.86(13) . . ?
Mg2 O2_2 Mg2 95.23(6) 3_656 . ?
Mg1 O2_2 Mg2 95.79(6) 3_656 . ?
C7_2 N1_2 C12_2 117.88(19) . . ?
C7_2 N1_2 Mg2 126.97(15) . . ?
C12_2 N1_2 Mg2 114.70(14) . . ?
O1_2 C1_2 C6_2 120.9(2) . . ?
O1_2 C1_2 C2_2 122.70(19) . . ?
C6_2 C1_2 C2_2 116.4(2) . . ?
C3_2 C2_2 C1_2 120.0(2) . . ?
C3_2 C2_2 C7_2 117.4(2) . . ?
C1_2 C2_2 C7_2 122.3(2) . . ?
C4_2 C3_2 C2_2 123.5(2) . . ?
C3_2 C4_2 C5_2 115.8(2) . . ?
C3_2 C4_2 C8_2 121.9(2) . . ?
C5_2 C4_2 C8_2 122.3(2) . . ?
C6_2 C5_2 C4_2 122.4(2) . . ?
C5_2 C6_2 C1_2 121.8(2) . . ?
N1_2 C7_2 C2_2 124.8(2) . . ?
C4_2 C8_2 C11_2 111.0(2) . . ?
C4_2 C8_2 C9_2 112.1(2) . . ?
C11_2 C8_2 C9_2 107.5(2) . . ?
C4_2 C8_2 C10_2 108.5(2) . . ?
C11_2 C8_2 C10_2 109.5(2) . . ?
C9_2 C8_2 C10_2 108.1(2) . . ?
N1_2 C12_2 C13_2 109.10(18) . . ?
C14_2 C13_2 C12_2 113.76(18) . . ?
O2_2 C14_2 C13_2 113.97(18) . . ?
C1_3 O1_3 C4_3 104.46(17) . . ?
C1_3 O1_3 Mg2 127.19(14) . . ?
C4_3 O1_3 Mg2 128.13(13) . . ?
O1_3 C1_3 C2_3 105.3(2) . . ?
C1_3 C2_3 C3_3 103.9(2) . . ?
C4_3 C3_3 C2_3 103.7(2) . . ?
O1_3 C4_3 C3_3 103.40(19) . . ?
C4_4 O1_4 C1_4 108.4(2) . . ?
O1_4 C1_4 C2_4 108.0(2) . . ?
C3_4 C2_4 C1_4 102.4(2) . . ?
O1_4 C4_4 C3_4 106.2(3) . . ?
C4_4 C3_4 C2_4 102.3(3) . . ?
C4_5 O1_5 C1_5 109.9(7) . . ?
O1_5 C1_5 C2_5 107.5(7) . . ?
C4_5 C3_5 C2_5 108.5(6) . . ?
O1_5 C4_5 C3_5 107.1(6) . . ?
C3_5 C2_5 C1_5 105.9(6) . . ?
C1_6 O1_6 C4_6 109.0(7) . . ?
O1_6 C1_6 C2_6 106.9(7) . . ?
C3_6 C2_6 C1_6 104.4(7) . . ?
C2_6 C3_6 C4_6 98.9(7) . . ?
O1_6 C4_6 C3_6 106.1(7) . . ?

_refine_diff_density_max         0.490
_refine_diff_density_min         -0.374
_refine_diff_density_rms         0.069

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

data_sw_mgbrcubem

_database_code_depnum_ccdc_archive 'CCDC 1948183'
loop_
_audit_author_name
_audit_author_address
'Christoph Woelper' 'Universitaet Duisburg Essen'
_audit_update_record             
;
2019-08-20 deposited with the CCDC.	2019-11-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C64 H84 Br8 Mg4 N4 O14'
_chemical_formula_weight         1869.87

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'
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'
Br Br -0.2901 2.4595 '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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   14.6910(13)
_cell_length_b                   21.9463(18)
_cell_length_c                   22.8370(18)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7362.9(11)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9585
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      24.02

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.687
_exptl_crystal_F_000             3744
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    4.454
_shelx_estimated_absorpt_T_min   0.536
_shelx_estimated_absorpt_T_max   0.746
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.59
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   
; 
 SADABS
 R.H. Blessing, Acta Cryst. (1995) A51 33-38 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'Triumph Goebel mirror'
_diffrn_measurement_device_type  'Bruker D8 KAPPA II (APEX II detector)'
_diffrn_measurement_method       'Data collection strategy APEX 2/COSMO'
_diffrn_detector_area_resol_mean 512
_diffrn_reflns_number            153221
_diffrn_reflns_av_unetI/netI     0.0717
_diffrn_reflns_av_R_equivalents  0.0772
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_theta_min         1.287
_diffrn_reflns_theta_max         28.351
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.993
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             18268
_reflns_number_gt                12006
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.943
_reflns_Friedel_fraction_max     0.988
_reflns_Friedel_fraction_full    0.996

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'BRUKER APEX2(v2009.5-1)'
_computing_cell_refinement       'BRUKER APEX2(v2009.5-1)'
_computing_data_reduction        'BRUKER APEX2(v2009.5-1)'
_computing_structure_solution    'BRUKER APEX2(v2009.5-1)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'ORTEP/PLATON (Spek)'
_computing_publication_material  'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'

_refine_special_details          
;
 Treatment of hydrogen atoms:    
 Riding model on idealized geometries 
 with the 1.2 fold isotropic displacement 
 parameters of the equivalent Uij of the 
 corresponding carbon atom.
 Disorder:
 All THF molecules are disordered. They were refined using two alternate
 position. Although the adp of some of them suggest further disorder
 no other orientations could be refined successfully. All corresponding
 1,2 and 1,3 distances were restrained to be equal (SADI) and RIGU restraints
 were applied to the adp. The adp of residues 8, 10, 13 and 14 were refined
 using additional ISOR restraints. The large adp make the identification
 of the oxygen atoms of the non co-ordinating THF unreliable.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0409P)²+4.8449P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   diffmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 4585 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.056(3)
_chemical_absolute_configuration .
_refine_ls_number_reflns         18268
_refine_ls_number_parameters     1051
_refine_ls_number_restraints     1495
_refine_ls_R_factor_all          0.0927
_refine_ls_R_factor_gt           0.0455
_refine_ls_wR_factor_ref         0.1033
_refine_ls_wR_factor_gt          0.0922
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.045
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Br1_1 Br 0.24748(8) 0.67811(4) 0.23388(4) 0.0588(3) Uani 1 1 d . . . . .
Br2_1 Br 0.24539(6) 0.44366(3) 0.33662(3) 0.04177(19) Uani 1 1 d . . . . .
Mg1_1 Mg 0.19533(17) 0.52807(10) 0.52958(9) 0.0302(5) Uani 1 1 d . . . . .
O1_1 O 0.2138(4) 0.5168(2) 0.4459(2) 0.0343(12) Uani 1 1 d . . . . .
O2_1 O 0.1775(3) 0.5437(2) 0.61793(19) 0.0295(11) Uani 1 1 d . . . . .
N1_1 N 0.1972(5) 0.6246(3) 0.5119(3) 0.0365(15) Uani 1 1 d . . . . .
C1_1 C 0.2192(5) 0.5531(3) 0.4017(3) 0.0315(17) Uani 1 1 d . . . . .
C2_1 C 0.2349(5) 0.5290(3) 0.3437(3) 0.0325(17) Uani 1 1 d . . . . .
C3_1 C 0.2433(6) 0.5657(4) 0.2955(3) 0.0378(19) Uani 1 1 d . . . . .
H3_1 H 0.253624 0.548284 0.257967 0.045 Uiso 1 1 calc R U . . .
C4_1 C 0.2365(6) 0.6283(4) 0.3019(4) 0.041(2) Uani 1 1 d . . . . .
C5_1 C 0.2245(6) 0.6547(4) 0.3556(4) 0.047(2) Uani 1 1 d . . . . .
H5_1 H 0.222062 0.697762 0.359144 0.056 Uiso 1 1 calc R U . . .
C6_1 C 0.2158(6) 0.6176(3) 0.4056(3) 0.0391(19) Uani 1 1 d . . . . .
C7_1 C 0.2068(6) 0.6489(3) 0.4624(3) 0.041(2) Uani 1 1 d . . . . .
H7_1 H 0.208535 0.692116 0.461552 0.049 Uiso 1 1 calc R U . . .
C8_1 C 0.1902(6) 0.6660(3) 0.5622(3) 0.042(2) Uani 1 1 d . . . . .
H8A_1 H 0.125984 0.667917 0.575269 0.051 Uiso 1 1 calc R U . . .
H8B_1 H 0.208682 0.707479 0.549967 0.051 Uiso 1 1 calc R U . . .
C9_1 C 0.2495(6) 0.6454(4) 0.6127(3) 0.043(2) Uani 1 1 d . . . . .
H9A_1 H 0.308624 0.631558 0.596770 0.052 Uiso 1 1 calc R U . . .
H9B_1 H 0.261691 0.681054 0.638150 0.052 Uiso 1 1 calc R U . . .
C10_1 C 0.2105(6) 0.5950(3) 0.6501(3) 0.0368(18) Uani 1 1 d . . . . .
H10A_1 H 0.258107 0.580951 0.677604 0.044 Uiso 1 1 calc R U . . .
H10B_1 H 0.159864 0.611886 0.673682 0.044 Uiso 1 1 calc R U . . .
Br1_2 Br 0.21820(6) 0.55270(4) 0.82905(3) 0.0493(2) Uani 1 1 d . . . . .
Br2_2 Br 0.32171(11) 0.33190(5) 0.93726(4) 0.0880(4) Uani 1 1 d . . . . .
Mg1_2 Mg 0.19361(16) 0.45307(10) 0.64144(10) 0.0292(5) Uani 1 1 d . . . . .
O1_2 O 0.2256(4) 0.4741(2) 0.7207(2) 0.0374(13) Uani 1 1 d . . . . .
O2_2 O 0.1943(3) 0.43776(19) 0.55355(18) 0.0265(10) Uani 1 1 d . . . . .
N1_2 N 0.2559(4) 0.3663(3) 0.6579(3) 0.0349(15) Uani 1 1 d . . . . .
C1_2 C 0.2470(6) 0.4426(3) 0.7661(3) 0.0384(19) Uani 1 1 d . . . . .
C2_2 C 0.2476(6) 0.4684(4) 0.8226(3) 0.043(2) Uani 1 1 d . . . . .
C3_2 C 0.2691(6) 0.4370(4) 0.8735(4) 0.048(2) Uani 1 1 d . . . . .
H3_2 H 0.268382 0.456663 0.910591 0.058 Uiso 1 1 calc R U . . .
C4_2 C 0.2917(7) 0.3760(4) 0.8684(3) 0.053(2) Uani 1 1 d . . . . .
C5_2 C 0.2965(6) 0.3475(4) 0.8148(4) 0.046(2) Uani 1 1 d . . . . .
H5_2 H 0.314384 0.305997 0.812411 0.056 Uiso 1 1 calc R U . . .
C6_2 C 0.2746(6) 0.3804(4) 0.7630(3) 0.041(2) Uani 1 1 d . . . . .
C7_2 C 0.2808(6) 0.3483(4) 0.7084(4) 0.041(2) Uani 1 1 d . . . . .
H7_2 H 0.306767 0.308658 0.710222 0.049 Uiso 1 1 calc R U . . .
C8_2 C 0.2701(6) 0.3253(3) 0.6080(4) 0.041(2) Uani 1 1 d . . . . .
H8A_2 H 0.210926 0.307645 0.596163 0.049 Uiso 1 1 calc R U . . .
H8B_2 H 0.310395 0.291442 0.620154 0.049 Uiso 1 1 calc R U . . .
C9_2 C 0.3125(6) 0.3580(4) 0.5557(3) 0.0397(19) Uani 1 1 d . . . . .
H9A_2 H 0.340813 0.327347 0.529712 0.048 Uiso 1 1 calc R U . . .
H9B_2 H 0.361378 0.385256 0.570044 0.048 Uiso 1 1 calc R U . . .
C10_2 C 0.2448(5) 0.3956(3) 0.5201(3) 0.0313(17) Uani 1 1 d . . . . .
H10A_2 H 0.278491 0.418085 0.489407 0.038 Uiso 1 1 calc R U . . .
H10B_2 H 0.201977 0.367583 0.500306 0.038 Uiso 1 1 calc R U . . .
Br1_3 Br 0.04764(7) 0.22287(4) 0.63736(3) 0.0462(2) Uani 1 1 d . . . . .
Br2_3 Br 0.01505(8) 0.10852(4) 0.41722(4) 0.0634(3) Uani 1 1 d . . . . .
Mg1_3 Mg 0.04873(17) 0.42331(10) 0.54842(9) 0.0281(5) Uani 1 1 d . . . . .
O1_3 O 0.0497(3) 0.3356(2) 0.5627(2) 0.0290(11) Uani 1 1 d . . . . .
O2_3 O 0.0475(3) 0.51510(19) 0.53363(19) 0.0295(11) Uani 1 1 d . . . . .
N1_3 N 0.0280(4) 0.4021(2) 0.4576(2) 0.0253(13) Uani 1 1 d . . . . .
C1_3 C 0.0415(5) 0.2887(3) 0.5298(3) 0.0277(16) Uani 1 1 d . . . . .
C2_3 C 0.0409(5) 0.2285(3) 0.5544(3) 0.0289(16) Uani 1 1 d . . . . .
C3_3 C 0.0341(5) 0.1767(3) 0.5216(3) 0.0354(18) Uani 1 1 d . . . . .
H3_3 H 0.034182 0.137948 0.540028 0.042 Uiso 1 1 calc R U . . .
C4_3 C 0.0272(6) 0.1810(3) 0.4615(3) 0.0361(19) Uani 1 1 d . . . . .
C5_3 C 0.0231(6) 0.2377(3) 0.4347(4) 0.0386(19) Uani 1 1 d . . . . .
H5_3 H 0.015017 0.240456 0.393561 0.046 Uiso 1 1 calc R U . . .
C6_3 C 0.0307(5) 0.2905(3) 0.4681(3) 0.0255(15) Uani 1 1 d . . . . .
C7_3 C 0.0224(5) 0.3486(3) 0.4361(3) 0.0294(17) Uani 1 1 d . . . . .
H7_3 H 0.011769 0.345869 0.395134 0.035 Uiso 1 1 calc R U . . .
C8_3 C 0.0141(5) 0.4538(3) 0.4174(3) 0.0321(16) Uani 1 1 d . . . . .
H8A_3 H -0.014280 0.438759 0.380809 0.039 Uiso 1 1 calc R U . . .
H8B_3 H 0.073962 0.471600 0.407146 0.039 Uiso 1 1 calc R U . . .
C9_3 C -0.0454(6) 0.5026(3) 0.4437(3) 0.0337(18) Uani 1 1 d . . . . .
H9A_3 H -0.097150 0.482617 0.463704 0.040 Uiso 1 1 calc R U . . .
H9B_3 H -0.070772 0.527512 0.411415 0.040 Uiso 1 1 calc R U . . .
C10_3 C 0.0007(6) 0.5450(3) 0.4869(3) 0.0341(18) Uani 1 1 d . . . . .
H10A_3 H 0.044810 0.570694 0.465334 0.041 Uiso 1 1 calc R U . . .
H10B_3 H -0.045864 0.572345 0.503889 0.041 Uiso 1 1 calc R U . . .
Br1_4 Br -0.04426(8) 0.73685(4) 0.53997(4) 0.0615(3) Uani 1 1 d . . . . .
Br2_4 Br -0.07916(9) 0.83255(4) 0.76814(5) 0.0721(3) Uani 1 1 d . . . . .
Mg1_4 Mg 0.03808(18) 0.53891(10) 0.62044(10) 0.0314(6) Uani 1 1 d . . . . .
O1_4 O -0.0164(4) 0.6186(2) 0.6081(2) 0.0402(13) Uani 1 1 d . . . . .
O2_4 O 0.0566(3) 0.44821(19) 0.6358(2) 0.0291(10) Uani 1 1 d . . . . .
N1_4 N -0.0052(4) 0.5484(3) 0.7109(3) 0.0340(14) Uani 1 1 d . . . . .
C1_4 C -0.0322(6) 0.6636(3) 0.6428(3) 0.0396(19) Uani 1 1 d . . . . .
C2_4 C -0.0446(6) 0.7238(4) 0.6226(3) 0.043(2) Uani 1 1 d . . . . .
C3_4 C -0.0561(6) 0.7738(4) 0.6582(4) 0.047(2) Uani 1 1 d . . . . .
H3_4 H -0.059616 0.813646 0.642007 0.056 Uiso 1 1 calc R U . . .
C4_4 C -0.0623(7) 0.7650(4) 0.7183(4) 0.050(2) Uani 1 1 d . . . . .
C5_4 C -0.0537(6) 0.7085(4) 0.7414(4) 0.047(2) Uani 1 1 d . . . . .
H5_4 H -0.058759 0.703168 0.782589 0.057 Uiso 1 1 calc R U . . .
C6_4 C -0.0371(6) 0.6568(3) 0.7051(3) 0.0371(19) Uani 1 1 d . . . . .
C7_4 C -0.0294(6) 0.5983(4) 0.7338(3) 0.0393(19) Uani 1 1 d . . . . .
H7_4 H -0.044228 0.597218 0.774298 0.047 Uiso 1 1 calc R U . . .
C8_4 C -0.0037(6) 0.4947(3) 0.7499(3) 0.040(2) Uani 1 1 d . . . . .
H8A_4 H -0.037858 0.503969 0.786207 0.048 Uiso 1 1 calc R U . . .
H8B_4 H 0.059907 0.485207 0.760827 0.048 Uiso 1 1 calc R U . . .
C9_4 C -0.0457(6) 0.4403(3) 0.7201(3) 0.0381(19) Uani 1 1 d . . . . .
H9A_4 H -0.100434 0.453815 0.698332 0.046 Uiso 1 1 calc R U . . .
H9B_4 H -0.065740 0.410935 0.750334 0.046 Uiso 1 1 calc R U . . .
C10_4 C 0.0181(5) 0.4082(3) 0.6780(3) 0.0317(17) Uani 1 1 d . . . . .
H10A_4 H 0.067805 0.388742 0.700523 0.038 Uiso 1 1 calc R U . . .
H10B_4 H -0.015751 0.375540 0.657426 0.038 Uiso 1 1 calc R U . . .
O1_5 O -0.1030(4) 0.4197(2) 0.5622(2) 0.0468(14) Uani 1 1 d D . . . .
C1_5 C -0.1515(6) 0.3625(4) 0.5591(5) 0.066(3) Uani 1 1 d D . . . .
H1A_5 H -0.136938 0.336848 0.593477 0.079 Uiso 1 1 calc R U . . .
H1B_5 H -0.134367 0.340041 0.523162 0.079 Uiso 1 1 calc R U . . .
C2_5 C -0.2500(6) 0.3775(5) 0.5582(6) 0.088(4) Uani 1 1 d D . . . .
H2A_5 H -0.286483 0.345219 0.577417 0.106 Uiso 0.51(3) 1 calc R U P A 7
H2B_5 H -0.272272 0.383434 0.517717 0.106 Uiso 0.51(3) 1 calc R U P A 7
H2'A_5 H -0.281826 0.351699 0.529121 0.106 Uiso 0.49(3) 1 calc R U P A 8
H2'B_5 H -0.277149 0.369761 0.597205 0.106 Uiso 0.49(3) 1 calc R U P A 8
C3_5 C -0.2529(10) 0.4365(8) 0.5928(12) 0.071(7) Uani 0.51(3) 1 d D . P A 7
H3A_5 H -0.306349 0.461406 0.581711 0.085 Uiso 0.51(3) 1 calc R U P A 7
H3B_5 H -0.254930 0.428425 0.635459 0.085 Uiso 0.51(3) 1 calc R U P A 7
C3'_5 C -0.2593(14) 0.4399(12) 0.5432(16) 0.086(9) Uani 0.49(3) 1 d . . P A 8
H3'A_5 H -0.315647 0.457797 0.559615 0.104 Uiso 0.49(3) 1 calc R U P A 8
H3'B_5 H -0.257959 0.446201 0.500294 0.104 Uiso 0.49(3) 1 calc R U P A 8
C4_5 C -0.1659(6) 0.4673(4) 0.5759(4) 0.056(2) Uani 1 1 d D . . . .
H4A_5 H -0.175477 0.493942 0.541396 0.068 Uiso 0.51(3) 1 calc R U P A 7
H4B_5 H -0.142680 0.492501 0.608596 0.068 Uiso 0.51(3) 1 calc R U P A 7
H4'A_5 H -0.146802 0.506797 0.558799 0.068 Uiso 0.49(3) 1 calc R U P A 8
H4'B_5 H -0.174437 0.471952 0.618624 0.068 Uiso 0.49(3) 1 calc R U P A 8
O1_6 O 0.3451(4) 0.5301(2) 0.5393(2) 0.0449(13) Uani 1 1 d D . . . .
C1_6 C 0.4017(6) 0.5187(4) 0.5896(3) 0.051(2) Uani 1 1 d D . . . .
H1A_6 H 0.379160 0.482991 0.611803 0.061 Uiso 0.55(8) 1 calc R U P B 5
H1B_6 H 0.402326 0.554551 0.615958 0.061 Uiso 0.55(8) 1 calc R U P B 5
H1'A_6 H 0.380732 0.543949 0.622951 0.061 Uiso 0.45(8) 1 calc R U P B 6
H1'B_6 H 0.396910 0.475332 0.601124 0.061 Uiso 0.45(8) 1 calc R U P B 6
C2_6 C 0.4938(10) 0.5068(8) 0.5659(8) 0.053(5) Uani 0.55(8) 1 d D . P B 5
H2A_6 H 0.500265 0.463940 0.553108 0.063 Uiso 0.55(8) 1 calc R U P B 5
H2B_6 H 0.541488 0.516138 0.595203 0.063 Uiso 0.55(8) 1 calc R U P B 5
C2'_6 C 0.488(2) 0.532(5) 0.577(3) 0.12(2) Uani 0.45(8) 1 d . . P B 6
H2'A_6 H 0.526602 0.496368 0.585477 0.145 Uiso 0.45(8) 1 calc R U P B 6
H2'B_6 H 0.508253 0.566127 0.602301 0.145 Uiso 0.45(8) 1 calc R U P B 6
C3_6 C 0.4988(7) 0.5497(5) 0.5147(5) 0.078(3) Uani 1 1 d D . . . .
H3A_6 H 0.543968 0.535850 0.485426 0.094 Uiso 0.55(8) 1 calc R U P B 5
H3B_6 H 0.514251 0.591614 0.527413 0.094 Uiso 0.55(8) 1 calc R U P B 5
H3'A_6 H 0.539668 0.521056 0.493987 0.094 Uiso 0.45(8) 1 calc R U P B 6
H3'B_6 H 0.523612 0.591517 0.511163 0.094 Uiso 0.45(8) 1 calc R U P B 6
C4_6 C 0.4036(6) 0.5462(5) 0.4911(4) 0.064(3) Uani 1 1 d D . . . .
H4A_6 H 0.385146 0.586046 0.474515 0.077 Uiso 1 1 calc R U . . .
H4B_6 H 0.399734 0.515074 0.459857 0.077 Uiso 1 1 calc R U . . .
O1_7 O 0.358(2) 0.1948(10) 0.3495(9) 0.069(8) Uani 0.57(2) 1 d D . P C 1
C1_7 C 0.3274(15) 0.2243(8) 0.2973(7) 0.061(5) Uani 0.57(2) 1 d D . P C 1
H1A_7 H 0.277554 0.201018 0.278683 0.073 Uiso 0.57(2) 1 calc R U P C 1
H1B_7 H 0.377883 0.228864 0.268889 0.073 Uiso 0.57(2) 1 calc R U P C 1
C2_7 C 0.2947(13) 0.2850(7) 0.3176(9) 0.075(6) Uani 0.57(2) 1 d D . P C 1
H2A_7 H 0.344991 0.314996 0.317857 0.090 Uiso 0.57(2) 1 calc R U P C 1
H2B_7 H 0.245427 0.300289 0.291958 0.090 Uiso 0.57(2) 1 calc R U P C 1
C3_7 C 0.261(2) 0.2744(9) 0.3772(11) 0.078(11) Uani 0.57(2) 1 d D . P C 1
H3A_7 H 0.193421 0.276088 0.378140 0.093 Uiso 0.57(2) 1 calc R U P C 1
H3B_7 H 0.285191 0.305265 0.404583 0.093 Uiso 0.57(2) 1 calc R U P C 1
C4_7 C 0.2942(15) 0.2113(8) 0.3934(7) 0.064(5) Uani 0.57(2) 1 d D . P C 1
H4A_7 H 0.323512 0.211859 0.432406 0.077 Uiso 0.57(2) 1 calc R U P C 1
H4B_7 H 0.242923 0.182080 0.394239 0.077 Uiso 0.57(2) 1 calc R U P C 1
O1_8 O 0.4599(17) 0.8412(9) 0.3388(10) 0.082(8) Uani 0.43(3) 1 d D U P D 11
C1_8 C 0.468(4) 0.7871(15) 0.3020(12) 0.108(14) Uani 0.43(3) 1 d D U P D 11
H1A_8 H 0.529920 0.783895 0.285673 0.130 Uiso 0.43(3) 1 calc R U P D 11
H1B_8 H 0.423881 0.789294 0.269087 0.130 Uiso 0.43(3) 1 calc R U P D 11
C2_8 C 0.448(3) 0.7345(10) 0.3391(18) 0.134(17) Uani 0.43(3) 1 d D U P D 11
H2A_8 H 0.504337 0.712756 0.349795 0.161 Uiso 0.43(3) 1 calc R U P D 11
H2B_8 H 0.406518 0.705704 0.318751 0.161 Uiso 0.43(3) 1 calc R U P D 11
C3_8 C 0.403(2) 0.7599(12) 0.3919(14) 0.084(10) Uani 0.43(3) 1 d D U P D 11
H3A_8 H 0.413274 0.733636 0.426549 0.101 Uiso 0.43(3) 1 calc R U P D 11
H3B_8 H 0.336852 0.765214 0.385802 0.101 Uiso 0.43(3) 1 calc R U P D 11
C4_8 C 0.450(4) 0.8197(13) 0.3982(12) 0.13(2) Uani 0.43(3) 1 d D U P D 11
H4A_8 H 0.413081 0.848341 0.421742 0.153 Uiso 0.43(3) 1 calc R U P D 11
H4B_8 H 0.510275 0.814636 0.417122 0.153 Uiso 0.43(3) 1 calc R U P D 11
O1_9 O 0.4532(16) 0.5265(12) 0.2185(8) 0.142(9) Uani 0.59(2) 1 d D . P E 3
C1_9 C 0.472(3) 0.5868(10) 0.2388(13) 0.109(11) Uani 0.59(2) 1 d D . P E 3
H1A_9 H 0.421443 0.614681 0.228790 0.131 Uiso 0.59(2) 1 calc R U P E 3
H1B_9 H 0.528725 0.602549 0.220786 0.131 Uiso 0.59(2) 1 calc R U P E 3
C2_9 C 0.483(3) 0.5821(12) 0.3035(12) 0.099(10) Uani 0.59(2) 1 d D . P E 3
H2A_9 H 0.534601 0.607081 0.316972 0.119 Uiso 0.59(2) 1 calc R U P E 3
H2B_9 H 0.426740 0.596392 0.323467 0.119 Uiso 0.59(2) 1 calc R U P E 3
C3_9 C 0.499(3) 0.5168(15) 0.3161(10) 0.132(14) Uani 0.59(2) 1 d D . P E 3
H3A_9 H 0.448003 0.499296 0.339079 0.158 Uiso 0.59(2) 1 calc R U P E 3
H3B_9 H 0.556194 0.511218 0.338279 0.158 Uiso 0.59(2) 1 calc R U P E 3
C4_9 C 0.505(3) 0.4876(10) 0.2575(15) 0.144(16) Uani 0.59(2) 1 d D . P E 3
H4A_9 H 0.569177 0.484871 0.244558 0.173 Uiso 0.59(2) 1 calc R U P E 3
H4B_9 H 0.478770 0.446059 0.258477 0.173 Uiso 0.59(2) 1 calc R U P E 3
O1_10 O 0.7007(15) 0.6860(7) 0.6556(9) 0.082(7) Uani 0.49(3) 1 d D U P F 9
C1_10 C 0.671(3) 0.6381(10) 0.6945(11) 0.136(18) Uani 0.49(3) 1 d D U P F 9
H1A_10 H 0.603941 0.634397 0.694339 0.163 Uiso 0.49(3) 1 calc R U P F 9
H1B_10 H 0.691793 0.645930 0.735096 0.163 Uiso 0.49(3) 1 calc R U P F 9
C2_10 C 0.7140(17) 0.5825(8) 0.6708(10) 0.058(7) Uani 0.49(3) 1 d D U P F 9
H2A_10 H 0.772511 0.574448 0.690873 0.070 Uiso 0.49(3) 1 calc R U P F 9
H2B_10 H 0.673618 0.546887 0.676478 0.070 Uiso 0.49(3) 1 calc R U P F 9
C3_10 C 0.729(3) 0.5931(9) 0.6088(10) 0.078(10) Uani 0.49(3) 1 d D U P F 9
H3A_10 H 0.689893 0.566270 0.584889 0.094 Uiso 0.49(3) 1 calc R U P F 9
H3B_10 H 0.793570 0.585366 0.598424 0.094 Uiso 0.49(3) 1 calc R U P F 9
C4_10 C 0.706(4) 0.6581(11) 0.5990(9) 0.078(11) Uani 0.49(3) 1 d D U P F 9
H4A_10 H 0.752747 0.678168 0.574807 0.093 Uiso 0.49(3) 1 calc R U P F 9
H4B_10 H 0.646339 0.661465 0.578634 0.093 Uiso 0.49(3) 1 calc R U P F 9
O1_11 O 0.339(3) 0.1870(12) 0.3493(11) 0.053(6) Uani 0.43(2) 1 d D . P C 2
C1_11 C 0.318(2) 0.2448(11) 0.3249(11) 0.083(9) Uani 0.43(2) 1 d D . P C 2
H1A_11 H 0.270609 0.240740 0.294376 0.099 Uiso 0.43(2) 1 calc R U P C 2
H1B_11 H 0.373156 0.262690 0.306794 0.099 Uiso 0.43(2) 1 calc R U P C 2
C2_11 C 0.285(3) 0.2842(9) 0.3731(13) 0.066(10) Uani 0.43(2) 1 d D . P C 2
H2A_11 H 0.224240 0.300923 0.363704 0.079 Uiso 0.43(2) 1 calc R U P C 2
H2B_11 H 0.327632 0.318581 0.379609 0.079 Uiso 0.43(2) 1 calc R U P C 2
C3_11 C 0.2807(16) 0.2444(8) 0.4259(10) 0.064(7) Uani 0.43(2) 1 d D . P C 2
H3A_11 H 0.222824 0.250616 0.447322 0.076 Uiso 0.43(2) 1 calc R U P C 2
H3B_11 H 0.332159 0.252807 0.452675 0.076 Uiso 0.43(2) 1 calc R U P C 2
C4_11 C 0.286(2) 0.1810(7) 0.4016(10) 0.057(7) Uani 0.43(2) 1 d D . P C 2
H4A_11 H 0.316902 0.153325 0.429659 0.068 Uiso 0.43(2) 1 calc R U P C 2
H4B_11 H 0.224926 0.164846 0.392908 0.068 Uiso 0.43(2) 1 calc R U P C 2
O1_12 O 0.492(3) 0.5574(11) 0.3073(9) 0.091(10) Uani 0.41(2) 1 d D . P E 4
C1_12 C 0.501(2) 0.4952(10) 0.2899(11) 0.052(7) Uani 0.41(2) 1 d D . P E 4
H1A_12 H 0.441743 0.473799 0.293719 0.063 Uiso 0.41(2) 1 calc R U P E 4
H1B_12 H 0.546100 0.474170 0.314911 0.063 Uiso 0.41(2) 1 calc R U P E 4
C2_12 C 0.531(2) 0.4953(9) 0.2280(11) 0.074(9) Uani 0.41(2) 1 d D . P E 4
H2A_12 H 0.593868 0.479011 0.224906 0.089 Uiso 0.41(2) 1 calc R U P E 4
H2B_12 H 0.490372 0.469632 0.203875 0.089 Uiso 0.41(2) 1 calc R U P E 4
C3_12 C 0.528(3) 0.5580(11) 0.2082(9) 0.086(11) Uani 0.41(2) 1 d D . P E 4
H3A_12 H 0.492062 0.561319 0.171782 0.103 Uiso 0.41(2) 1 calc R U P E 4
H3B_12 H 0.590501 0.573182 0.200395 0.103 Uiso 0.41(2) 1 calc R U P E 4
C4_12 C 0.485(4) 0.5937(11) 0.2560(15) 0.089(15) Uani 0.41(2) 1 d D . P E 4
H4A_12 H 0.517103 0.632993 0.261597 0.106 Uiso 0.41(2) 1 calc R U P E 4
H4B_12 H 0.420446 0.602223 0.246713 0.106 Uiso 0.41(2) 1 calc R U P E 4
O1_13 O 0.6907(18) 0.5728(8) 0.6304(12) 0.130(10) Uani 0.51(3) 1 d D U P F 10
C1_13 C 0.726(2) 0.6111(13) 0.5858(9) 0.092(9) Uani 0.51(3) 1 d D U P F 10
H1A_13 H 0.702369 0.598847 0.546910 0.110 Uiso 0.51(3) 1 calc R U P F 10
H1B_13 H 0.793239 0.609458 0.585015 0.110 Uiso 0.51(3) 1 calc R U P F 10
C2_13 C 0.694(4) 0.6738(11) 0.6016(14) 0.118(15) Uani 0.51(3) 1 d D U P F 10
H2A_13 H 0.734230 0.705566 0.585286 0.141 Uiso 0.51(3) 1 calc R U P F 10
H2B_13 H 0.630700 0.681013 0.587596 0.141 Uiso 0.51(3) 1 calc R U P F 10
C3_13 C 0.698(5) 0.6723(12) 0.6669(15) 0.23(3) Uani 0.51(3) 1 d D U P F 10
H3A_13 H 0.759145 0.684030 0.681058 0.279 Uiso 0.51(3) 1 calc R U P F 10
H3B_13 H 0.652178 0.700077 0.684314 0.279 Uiso 0.51(3) 1 calc R U P F 10
C4_13 C 0.677(3) 0.6081(15) 0.6814(9) 0.141(17) Uani 0.51(3) 1 d D U P F 10
H4A_13 H 0.718261 0.593727 0.712969 0.169 Uiso 0.51(3) 1 calc R U P F 10
H4B_13 H 0.613745 0.604252 0.694992 0.169 Uiso 0.51(3) 1 calc R U P F 10
O1_14 O 0.5211(18) 0.7443(7) 0.3217(9) 0.138(10) Uani 0.57(3) 1 d D U P D 12
C1_14 C 0.500(3) 0.7984(11) 0.2927(10) 0.106(13) Uani 0.57(3) 1 d D U P D 12
H1A_14 H 0.444661 0.793443 0.268291 0.127 Uiso 0.57(3) 1 calc R U P D 12
H1B_14 H 0.550921 0.811523 0.267308 0.127 Uiso 0.57(3) 1 calc R U P D 12
C2_14 C 0.483(4) 0.8446(8) 0.3417(15) 0.21(3) Uani 0.57(3) 1 d D U P D 12
H2A_14 H 0.541067 0.863890 0.354389 0.246 Uiso 0.57(3) 1 calc R U P D 12
H2B_14 H 0.440161 0.876659 0.329291 0.246 Uiso 0.57(3) 1 calc R U P D 12
C3_14 C 0.444(2) 0.8056(12) 0.3892(10) 0.094(10) Uani 0.57(3) 1 d D U P D 12
H3A_14 H 0.470634 0.816530 0.427603 0.113 Uiso 0.57(3) 1 calc R U P D 12
H3B_14 H 0.377096 0.811226 0.391365 0.113 Uiso 0.57(3) 1 calc R U P D 12
C4_14 C 0.466(2) 0.7431(10) 0.3742(10) 0.097(10) Uani 0.57(3) 1 d D U P D 12
H4A_14 H 0.499702 0.723541 0.406671 0.117 Uiso 0.57(3) 1 calc R U P D 12
H4B_14 H 0.409346 0.719572 0.367215 0.117 Uiso 0.57(3) 1 calc R U P D 12


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Br1_1 C4_1 1.906(7) . ?
Br2_1 C2_1 1.887(7) . ?
Mg1_1 O1_1 1.946(5) . ?
Mg1_1 O2_2 2.056(5) . ?
Mg1_1 O2_1 2.063(5) . ?
Mg1_1 N1_1 2.157(6) . ?
Mg1_1 O2_3 2.192(5) . ?
Mg1_1 O1_6 2.213(6) . ?
Mg1_1 Mg1_2 3.039(3) . ?
Mg1_1 Mg1_4 3.114(3) . ?
Mg1_1 Mg1_3 3.180(3) . ?
O1_1 C1_1 1.287(8) . ?
O2_1 C10_1 1.430(8) . ?
O2_1 Mg1_4 2.051(6) . ?
O2_1 Mg1_2 2.073(5) . ?
N1_1 C7_1 1.257(9) . ?
N1_1 C8_1 1.468(9) . ?
C1_1 C6_1 1.420(10) . ?
C1_1 C2_1 1.444(10) . ?
C2_1 C3_1 1.369(10) . ?
C3_1 C4_1 1.386(12) . ?
C4_1 C5_1 1.368(12) . ?
C5_1 C6_1 1.408(11) . ?
C6_1 C7_1 1.473(11) . ?
C8_1 C9_1 1.516(12) . ?
C9_1 C10_1 1.510(11) . ?
Br1_2 C2_2 1.906(8) . ?
Br2_2 C4_2 1.898(8) . ?
Mg1_2 O1_2 1.927(5) . ?
Mg1_2 O2_4 2.020(5) . ?
Mg1_2 O2_2 2.035(5) . ?
Mg1_2 N1_2 2.147(7) . ?
Mg1_2 Mg1_4 3.000(3) . ?
Mg1_2 Mg1_3 3.077(3) . ?
O1_2 C1_2 1.285(9) . ?
O2_2 C10_2 1.410(8) . ?
O2_2 Mg1_3 2.165(5) . ?
N1_2 C7_2 1.274(10) . ?
N1_2 C8_2 1.466(10) . ?
C1_2 C2_2 1.408(11) . ?
C1_2 C6_2 1.426(12) . ?
C2_2 C3_2 1.389(11) . ?
C3_2 C4_2 1.385(13) . ?
C4_2 C5_2 1.376(12) . ?
C5_2 C6_2 1.422(11) . ?
C6_2 C7_2 1.435(11) . ?
C8_2 C9_2 1.526(11) . ?
C9_2 C10_2 1.527(11) . ?
Br1_3 C2_3 1.900(7) . ?
Br2_3 C4_3 1.893(7) . ?
Mg1_3 O1_3 1.952(5) . ?
Mg1_3 O2_3 2.043(5) . ?
Mg1_3 O2_4 2.071(5) . ?
Mg1_3 N1_3 2.147(6) . ?
Mg1_3 O1_5 2.253(6) . ?
Mg1_3 Mg1_4 3.027(3) . ?
O1_3 C1_3 1.280(8) . ?
O2_3 C10_3 1.429(8) . ?
O2_3 Mg1_4 2.055(5) . ?
N1_3 C7_3 1.276(9) . ?
N1_3 C8_3 1.474(9) . ?
C1_3 C6_3 1.419(9) . ?
C1_3 C2_3 1.436(9) . ?
C2_3 C3_3 1.366(10) . ?
C3_3 C4_3 1.379(11) . ?
C4_3 C5_3 1.387(11) . ?
C5_3 C6_3 1.390(10) . ?
C6_3 C7_3 1.474(10) . ?
C8_3 C9_3 1.508(10) . ?
C9_3 C10_3 1.516(10) . ?
Br1_4 C2_4 1.908(8) . ?
Br2_4 C4_4 1.885(8) . ?
Mg1_4 O1_4 1.943(5) . ?
Mg1_4 O2_4 2.039(5) . ?
Mg1_4 N1_4 2.171(6) . ?
O1_4 C1_4 1.287(9) . ?
O2_4 C10_4 1.422(8) . ?
N1_4 C7_4 1.264(9) . ?
N1_4 C8_4 1.478(10) . ?
C1_4 C2_4 1.413(11) . ?
C1_4 C6_4 1.431(11) . ?
C2_4 C3_4 1.377(11) . ?
C3_4 C4_4 1.389(12) . ?
C4_4 C5_4 1.354(12) . ?
C5_4 C6_4 1.427(10) . ?
C6_4 C7_4 1.446(11) . ?
C8_4 C9_4 1.506(11) . ?
C9_4 C10_4 1.518(11) . ?
O1_5 C4_5 1.430(9) . ?
O1_5 C1_5 1.444(10) . ?
C1_5 C2_5 1.483(12) . ?
C2_5 C3'_5 1.42(3) . ?
C2_5 C3_5 1.518(16) . ?
C3_5 C4_5 1.498(15) . ?
C3'_5 C4_5 1.67(3) . ?
O1_6 C1_6 1.439(9) . ?
O1_6 C4_6 1.440(9) . ?
C1_6 C2'_6 1.33(3) . ?
C1_6 C2_6 1.482(16) . ?
C2_6 C3_6 1.502(16) . ?
C2'_6 C3_6 1.48(4) . ?
C3_6 C4_6 1.502(12) . ?
O1_7 C4_7 1.420(16) . ?
O1_7 C1_7 1.429(17) . ?
C1_7 C2_7 1.490(16) . ?
C2_7 C3_7 1.467(17) . ?
C3_7 C4_7 1.514(16) . ?
O1_8 C4_8 1.444(19) . ?
O1_8 C1_8 1.458(18) . ?
C1_8 C2_8 1.464(18) . ?
C2_8 C3_8 1.480(19) . ?
C3_8 C4_8 1.490(19) . ?
O1_9 C1_9 1.430(19) . ?
O1_9 C4_9 1.448(19) . ?
C1_9 C2_9 1.488(18) . ?
C2_9 C3_9 1.482(17) . ?
C3_9 C4_9 1.487(18) . ?
O1_10 C4_10 1.431(18) . ?
O1_10 C1_10 1.445(17) . ?
C1_10 C2_10 1.476(16) . ?
C2_10 C3_10 1.451(17) . ?
C3_10 C4_10 1.484(17) . ?
O1_11 C1_11 1.418(17) . ?
O1_11 C4_11 1.425(18) . ?
C1_11 C2_11 1.481(18) . ?
C2_11 C3_11 1.491(18) . ?
C3_11 C4_11 1.501(16) . ?
O1_12 C4_12 1.420(18) . ?
O1_12 C1_12 1.427(17) . ?
C1_12 C2_12 1.483(18) . ?
C2_12 C3_12 1.449(17) . ?
C3_12 C4_12 1.487(19) . ?
O1_13 C4_13 1.412(18) . ?
O1_13 C1_13 1.418(17) . ?
C1_13 C2_13 1.499(19) . ?
C2_13 C3_13 1.494(19) . ?
C3_13 C4_13 1.479(19) . ?
O1_14 C1_14 1.397(18) . ?
O1_14 C4_14 1.448(17) . ?
C1_14 C2_14 1.529(18) . ?
C2_14 C3_14 1.499(18) . ?
C3_14 C4_14 1.451(17) . ?

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
O1_1 Mg1_1 O2_2 98.1(2) . . ?
O1_1 Mg1_1 O2_1 177.6(2) . . ?
O2_2 Mg1_1 O2_1 84.18(18) . . ?
O1_1 Mg1_1 N1_1 86.5(2) . . ?
O2_2 Mg1_1 N1_1 175.4(2) . . ?
O2_1 Mg1_1 N1_1 91.3(2) . . ?
O1_1 Mg1_1 O2_3 99.4(2) . . ?
O2_2 Mg1_1 O2_3 81.73(19) . . ?
O2_1 Mg1_1 O2_3 81.6(2) . . ?
N1_1 Mg1_1 O2_3 98.5(2) . . ?
O1_1 Mg1_1 O1_6 87.9(2) . . ?
O2_2 Mg1_1 O1_6 90.0(2) . . ?
O2_1 Mg1_1 O1_6 91.4(2) . . ?
N1_1 Mg1_1 O1_6 89.2(2) . . ?
O2_3 Mg1_1 O1_6 169.7(2) . . ?
O1_1 Mg1_1 Mg1_2 139.30(17) . . ?
O2_2 Mg1_1 Mg1_2 41.76(13) . . ?
O2_1 Mg1_1 Mg1_2 42.84(13) . . ?
N1_1 Mg1_1 Mg1_2 133.60(19) . . ?
O2_3 Mg1_1 Mg1_2 83.45(14) . . ?
O1_6 Mg1_1 Mg1_2 86.25(16) . . ?
O1_1 Mg1_1 Mg1_4 140.1(2) . . ?
O2_2 Mg1_1 Mg1_4 83.72(15) . . ?
O2_1 Mg1_1 Mg1_4 40.67(15) . . ?
N1_1 Mg1_1 Mg1_4 93.39(19) . . ?
O2_3 Mg1_1 Mg1_4 41.15(13) . . ?
O1_6 Mg1_1 Mg1_4 132.03(17) . . ?
Mg1_2 Mg1_1 Mg1_4 58.34(7) . . ?
O1_1 Mg1_1 Mg1_3 97.79(17) . . ?
O2_2 Mg1_1 Mg1_3 42.43(14) . . ?
O2_1 Mg1_1 Mg1_3 84.35(15) . . ?
N1_1 Mg1_1 Mg1_3 138.1(2) . . ?
O2_3 Mg1_1 Mg1_3 39.59(12) . . ?
O1_6 Mg1_1 Mg1_3 132.42(16) . . ?
Mg1_2 Mg1_1 Mg1_3 59.27(7) . . ?
Mg1_4 Mg1_1 Mg1_3 57.49(7) . . ?
C1_1 O1_1 Mg1_1 134.4(5) . . ?
C10_1 O2_1 Mg1_4 111.4(4) . . ?
C10_1 O2_1 Mg1_1 126.1(4) . . ?
Mg1_4 O2_1 Mg1_1 98.4(2) . . ?
C10_1 O2_1 Mg1_2 125.8(4) . . ?
Mg1_4 O2_1 Mg1_2 93.3(2) . . ?
Mg1_1 O2_1 Mg1_2 94.6(2) . . ?
C7_1 N1_1 C8_1 116.7(6) . . ?
C7_1 N1_1 Mg1_1 125.8(5) . . ?
C8_1 N1_1 Mg1_1 117.4(4) . . ?
O1_1 C1_1 C6_1 124.4(7) . . ?
O1_1 C1_1 C2_1 120.2(6) . . ?
C6_1 C1_1 C2_1 115.3(6) . . ?
C3_1 C2_1 C1_1 122.5(7) . . ?
C3_1 C2_1 Br2_1 120.4(6) . . ?
C1_1 C2_1 Br2_1 117.0(5) . . ?
C2_1 C3_1 C4_1 119.4(7) . . ?
C5_1 C4_1 C3_1 121.5(7) . . ?
C5_1 C4_1 Br1_1 119.9(6) . . ?
C3_1 C4_1 Br1_1 118.5(6) . . ?
C4_1 C5_1 C6_1 119.7(7) . . ?
C5_1 C6_1 C1_1 121.5(7) . . ?
C5_1 C6_1 C7_1 117.0(7) . . ?
C1_1 C6_1 C7_1 121.5(7) . . ?
N1_1 C7_1 C6_1 127.2(7) . . ?
N1_1 C8_1 C9_1 111.8(6) . . ?
C10_1 C9_1 C8_1 115.5(7) . . ?
O2_1 C10_1 C9_1 114.6(6) . . ?
O1_2 Mg1_2 O2_4 108.4(2) . . ?
O1_2 Mg1_2 O2_2 164.8(3) . . ?
O2_4 Mg1_2 O2_2 86.1(2) . . ?
O1_2 Mg1_2 O2_1 92.4(2) . . ?
O2_4 Mg1_2 O2_1 85.4(2) . . ?
O2_2 Mg1_2 O2_1 84.46(19) . . ?
O1_2 Mg1_2 N1_2 86.8(2) . . ?
O2_4 Mg1_2 N1_2 112.9(2) . . ?
O2_2 Mg1_2 N1_2 91.4(2) . . ?
O2_1 Mg1_2 N1_2 160.9(3) . . ?
O1_2 Mg1_2 Mg1_4 100.71(19) . . ?
O2_4 Mg1_2 Mg1_4 42.60(14) . . ?
O2_2 Mg1_2 Mg1_4 87.11(15) . . ?
O2_1 Mg1_2 Mg1_4 43.05(15) . . ?
N1_2 Mg1_2 Mg1_4 155.5(2) . . ?
O1_2 Mg1_2 Mg1_1 131.16(18) . . ?
O2_4 Mg1_2 Mg1_1 89.02(16) . . ?
O2_2 Mg1_2 Mg1_1 42.30(13) . . ?
O2_1 Mg1_2 Mg1_1 42.59(14) . . ?
N1_2 Mg1_2 Mg1_1 128.6(2) . . ?
Mg1_4 Mg1_2 Mg1_1 62.09(8) . . ?
O1_2 Mg1_2 Mg1_3 150.3(2) . . ?
O2_4 Mg1_2 Mg1_3 41.85(14) . . ?
O2_2 Mg1_2 Mg1_3 44.55(15) . . ?
O2_1 Mg1_2 Mg1_3 86.89(15) . . ?
N1_2 Mg1_2 Mg1_3 103.15(19) . . ?
Mg1_4 Mg1_2 Mg1_3 59.74(7) . . ?
Mg1_1 Mg1_2 Mg1_3 62.64(7) . . ?
C1_2 O1_2 Mg1_2 133.6(5) . . ?
C10_2 O2_2 Mg1_2 130.1(4) . . ?
C10_2 O2_2 Mg1_1 118.9(4) . . ?
Mg1_2 O2_2 Mg1_1 95.9(2) . . ?
C10_2 O2_2 Mg1_3 113.2(4) . . ?
Mg1_2 O2_2 Mg1_3 94.2(2) . . ?
Mg1_1 O2_2 Mg1_3 97.7(2) . . ?
C7_2 N1_2 C8_2 118.2(7) . . ?
C7_2 N1_2 Mg1_2 123.8(6) . . ?
C8_2 N1_2 Mg1_2 117.9(5) . . ?
O1_2 C1_2 C2_2 121.6(7) . . ?
O1_2 C1_2 C6_2 123.0(7) . . ?
C2_2 C1_2 C6_2 115.3(7) . . ?
C3_2 C2_2 C1_2 124.7(8) . . ?
C3_2 C2_2 Br1_2 118.0(6) . . ?
C1_2 C2_2 Br1_2 117.3(6) . . ?
C4_2 C3_2 C2_2 117.6(8) . . ?
C5_2 C4_2 C3_2 121.8(8) . . ?
C5_2 C4_2 Br2_2 119.6(7) . . ?
C3_2 C4_2 Br2_2 118.6(6) . . ?
C4_2 C5_2 C6_2 119.9(8) . . ?
C5_2 C6_2 C1_2 120.6(7) . . ?
C5_2 C6_2 C7_2 117.3(7) . . ?
C1_2 C6_2 C7_2 122.1(7) . . ?
N1_2 C7_2 C6_2 128.1(8) . . ?
N1_2 C8_2 C9_2 112.2(6) . . ?
C8_2 C9_2 C10_2 113.9(7) . . ?
O2_2 C10_2 C9_2 114.1(6) . . ?
O1_3 Mg1_3 O2_3 179.9(3) . . ?
O1_3 Mg1_3 O2_4 95.7(2) . . ?
O2_3 Mg1_3 O2_4 84.23(19) . . ?
O1_3 Mg1_3 N1_3 87.0(2) . . ?
O2_3 Mg1_3 N1_3 93.0(2) . . ?
O2_4 Mg1_3 N1_3 174.4(2) . . ?
O1_3 Mg1_3 O2_2 97.4(2) . . ?
O2_3 Mg1_3 O2_2 82.7(2) . . ?
O2_4 Mg1_3 O2_2 81.61(19) . . ?
N1_3 Mg1_3 O2_2 102.9(2) . . ?
O1_3 Mg1_3 O1_5 87.1(2) . . ?
O2_3 Mg1_3 O1_5 92.9(2) . . ?
O2_4 Mg1_3 O1_5 86.0(2) . . ?
N1_3 Mg1_3 O1_5 89.3(2) . . ?
O2_2 Mg1_3 O1_5 167.2(2) . . ?
O1_3 Mg1_3 Mg1_4 137.40(17) . . ?
O2_3 Mg1_3 Mg1_4 42.52(14) . . ?
O2_4 Mg1_3 Mg1_4 42.15(13) . . ?
N1_3 Mg1_3 Mg1_4 134.34(18) . . ?
O2_2 Mg1_3 Mg1_4 84.20(14) . . ?
O1_5 Mg1_3 Mg1_4 84.41(16) . . ?
O1_3 Mg1_3 Mg1_2 95.11(17) . . ?
O2_3 Mg1_3 Mg1_2 84.88(16) . . ?
O2_4 Mg1_3 Mg1_2 40.59(15) . . ?
N1_3 Mg1_3 Mg1_2 144.17(19) . . ?
O2_2 Mg1_3 Mg1_2 41.27(12) . . ?
O1_5 Mg1_3 Mg1_2 126.54(17) . . ?
Mg1_4 Mg1_3 Mg1_2 58.86(8) . . ?
O1_3 Mg1_3 Mg1_1 136.92(19) . . ?
O2_3 Mg1_3 Mg1_1 43.14(15) . . ?
O2_4 Mg1_3 Mg1_1 84.36(15) . . ?
N1_3 Mg1_3 Mg1_1 97.00(17) . . ?
O2_2 Mg1_3 Mg1_1 39.86(13) . . ?
O1_5 Mg1_3 Mg1_1 135.64(17) . . ?
Mg1_4 Mg1_3 Mg1_1 60.17(8) . . ?
Mg1_2 Mg1_3 Mg1_1 58.09(7) . . ?
C1_3 O1_3 Mg1_3 134.0(4) . . ?
C10_3 O2_3 Mg1_3 125.5(4) . . ?
C10_3 O2_3 Mg1_4 124.8(4) . . ?
Mg1_3 O2_3 Mg1_4 95.3(2) . . ?
C10_3 O2_3 Mg1_1 112.7(4) . . ?
Mg1_3 O2_3 Mg1_1 97.3(2) . . ?
Mg1_4 O2_3 Mg1_1 94.3(2) . . ?
C7_3 N1_3 C8_3 117.3(6) . . ?
C7_3 N1_3 Mg1_3 125.5(5) . . ?
C8_3 N1_3 Mg1_3 117.1(4) . . ?
O1_3 C1_3 C6_3 124.9(6) . . ?
O1_3 C1_3 C2_3 120.7(6) . . ?
C6_3 C1_3 C2_3 114.4(6) . . ?
C3_3 C2_3 C1_3 123.4(6) . . ?
C3_3 C2_3 Br1_3 119.8(5) . . ?
C1_3 C2_3 Br1_3 116.8(5) . . ?
C2_3 C3_3 C4_3 119.7(6) . . ?
C3_3 C4_3 C5_3 120.1(7) . . ?
C3_3 C4_3 Br2_3 118.8(5) . . ?
C5_3 C4_3 Br2_3 121.0(6) . . ?
C4_3 C5_3 C6_3 120.2(7) . . ?
C5_3 C6_3 C1_3 122.0(7) . . ?
C5_3 C6_3 C7_3 116.3(6) . . ?
C1_3 C6_3 C7_3 121.6(6) . . ?
N1_3 C7_3 C6_3 126.9(6) . . ?
N1_3 C8_3 C9_3 112.3(6) . . ?
C8_3 C9_3 C10_3 115.8(7) . . ?
O2_3 C10_3 C9_3 114.8(6) . . ?
O1_4 Mg1_4 O2_4 163.3(3) . . ?
O1_4 Mg1_4 O2_1 111.2(2) . . ?
O2_4 Mg1_4 O2_1 85.5(2) . . ?
O1_4 Mg1_4 O2_3 96.7(2) . . ?
O2_4 Mg1_4 O2_3 84.74(19) . . ?
O2_1 Mg1_4 O2_3 85.3(2) . . ?
O1_4 Mg1_4 N1_4 86.0(2) . . ?
O2_4 Mg1_4 N1_4 88.3(2) . . ?
O2_1 Mg1_4 N1_4 108.3(2) . . ?
O2_3 Mg1_4 N1_4 164.2(3) . . ?
O1_4 Mg1_4 Mg1_2 154.4(2) . . ?
O2_4 Mg1_4 Mg1_2 42.10(15) . . ?
O2_1 Mg1_4 Mg1_2 43.62(14) . . ?
O2_3 Mg1_4 Mg1_2 86.74(16) . . ?
N1_4 Mg1_4 Mg1_2 97.6(2) . . ?
O1_4 Mg1_4 Mg1_3 134.16(18) . . ?
O2_4 Mg1_4 Mg1_3 42.97(14) . . ?
O2_1 Mg1_4 Mg1_3 88.62(15) . . ?
O2_3 Mg1_4 Mg1_3 42.21(13) . . ?
N1_4 Mg1_4 Mg1_3 127.78(19) . . ?
Mg1_2 Mg1_4 Mg1_3 61.40(8) . . ?
O1_4 Mg1_4 Mg1_1 106.12(19) . . ?
O2_4 Mg1_4 Mg1_1 86.60(16) . . ?
O2_1 Mg1_4 Mg1_1 40.95(14) . . ?
O2_3 Mg1_4 Mg1_1 44.57(15) . . ?
N1_4 Mg1_4 Mg1_1 149.1(2) . . ?
Mg1_2 Mg1_4 Mg1_1 59.57(8) . . ?
Mg1_3 Mg1_4 Mg1_1 62.34(7) . . ?
C1_4 O1_4 Mg1_4 132.5(5) . . ?
C10_4 O2_4 Mg1_2 112.7(4) . . ?
C10_4 O2_4 Mg1_4 131.8(4) . . ?
Mg1_2 O2_4 Mg1_4 95.3(2) . . ?
C10_4 O2_4 Mg1_3 117.9(4) . . ?
Mg1_2 O2_4 Mg1_3 97.6(2) . . ?
Mg1_4 O2_4 Mg1_3 94.9(2) . . ?
C7_4 N1_4 C8_4 116.4(6) . . ?
C7_4 N1_4 Mg1_4 124.0(5) . . ?
C8_4 N1_4 Mg1_4 119.5(5) . . ?
O1_4 C1_4 C2_4 122.7(7) . . ?
O1_4 C1_4 C6_4 122.8(7) . . ?
C2_4 C1_4 C6_4 114.6(7) . . ?
C3_4 C2_4 C1_4 124.7(7) . . ?
C3_4 C2_4 Br1_4 117.7(6) . . ?
C1_4 C2_4 Br1_4 117.6(6) . . ?
C2_4 C3_4 C4_4 118.7(8) . . ?
C5_4 C4_4 C3_4 120.5(7) . . ?
C5_4 C4_4 Br2_4 119.8(7) . . ?
C3_4 C4_4 Br2_4 119.7(6) . . ?
C4_4 C5_4 C6_4 121.2(8) . . ?
C5_4 C6_4 C1_4 120.3(7) . . ?
C5_4 C6_4 C7_4 117.1(7) . . ?
C1_4 C6_4 C7_4 122.6(7) . . ?
N1_4 C7_4 C6_4 127.0(7) . . ?
N1_4 C8_4 C9_4 110.7(6) . . ?
C8_4 C9_4 C10_4 113.7(7) . . ?
O2_4 C10_4 C9_4 112.8(6) . . ?
C4_5 O1_5 C1_5 109.1(6) . . ?
C4_5 O1_5 Mg1_3 130.0(5) . . ?
C1_5 O1_5 Mg1_3 120.8(5) . . ?
O1_5 C1_5 C2_5 106.9(7) . . ?
C3'_5 C2_5 C1_5 108.1(12) . . ?
C1_5 C2_5 C3_5 102.1(8) . . ?
C4_5 C3_5 C2_5 103.1(10) . . ?
C2_5 C3'_5 C4_5 99.3(15) . . ?
O1_5 C4_5 C3_5 106.1(8) . . ?
O1_5 C4_5 C3'_5 99.7(11) . . ?
C1_6 O1_6 C4_6 108.0(6) . . ?
C1_6 O1_6 Mg1_1 130.6(5) . . ?
C4_6 O1_6 Mg1_1 121.4(5) . . ?
C2'_6 C1_6 O1_6 109.7(18) . . ?
O1_6 C1_6 C2_6 105.4(8) . . ?
C1_6 C2_6 C3_6 102.7(9) . . ?
C1_6 C2'_6 C3_6 112(3) . . ?
C2'_6 C3_6 C4_6 103.2(15) . . ?
C2_6 C3_6 C4_6 101.6(8) . . ?
O1_6 C4_6 C3_6 107.1(7) . . ?
C4_7 O1_7 C1_7 105.3(13) . . ?
O1_7 C1_7 C2_7 104.3(12) . . ?
C3_7 C2_7 C1_7 104.9(10) . . ?
C2_7 C3_7 C4_7 105.1(10) . . ?
O1_7 C4_7 C3_7 106.0(11) . . ?
C4_8 O1_8 C1_8 106.5(13) . . ?
O1_8 C1_8 C2_8 107.0(11) . . ?
C1_8 C2_8 C3_8 105.3(13) . . ?
C2_8 C3_8 C4_8 101.9(15) . . ?
O1_8 C4_8 C3_8 104.0(15) . . ?
C1_9 O1_9 C4_9 104.2(14) . . ?
O1_9 C1_9 C2_9 106.1(12) . . ?
C3_9 C2_9 C1_9 106.1(11) . . ?
C2_9 C3_9 C4_9 104.5(11) . . ?
O1_9 C4_9 C3_9 105.5(14) . . ?
C4_10 O1_10 C1_10 105.0(14) . . ?
O1_10 C1_10 C2_10 104.3(12) . . ?
C3_10 C2_10 C1_10 106.9(11) . . ?
C2_10 C3_10 C4_10 105.4(10) . . ?
O1_10 C4_10 C3_10 106.7(13) . . ?
C1_11 O1_11 C4_11 107.3(13) . . ?
O1_11 C1_11 C2_11 107.5(12) . . ?
C1_11 C2_11 C3_11 105.8(10) . . ?
C2_11 C3_11 C4_11 104.0(11) . . ?
O1_11 C4_11 C3_11 104.7(13) . . ?
C4_12 O1_12 C1_12 108.4(13) . . ?
O1_12 C1_12 C2_12 106.9(11) . . ?
C3_12 C2_12 C1_12 106.9(11) . . ?
C2_12 C3_12 C4_12 106.6(11) . . ?
O1_12 C4_12 C3_12 106.1(13) . . ?
C4_13 O1_13 C1_13 108.5(12) . . ?
O1_13 C1_13 C2_13 104.8(14) . . ?
C3_13 C2_13 C1_13 101.9(15) . . ?
C4_13 C3_13 C2_13 103.6(14) . . ?
O1_13 C4_13 C3_13 108.1(12) . . ?
C1_14 O1_14 C4_14 106.5(13) . . ?
O1_14 C1_14 C2_14 104.5(15) . . ?
C3_14 C2_14 C1_14 102.3(13) . . ?
C4_14 C3_14 C2_14 106.4(11) . . ?
O1_14 C4_14 C3_14 107.6(11) . . ?

_refine_diff_density_max         0.745
_refine_diff_density_min         -0.573
_refine_diff_density_rms         0.089

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

data_sw_mg_tbu_aaphm

_database_code_depnum_ccdc_archive 'CCDC 1948182'
loop_
_audit_author_name
_audit_author_address
'Christoph Woelper' 'Universitaet Duisburg Essen'
_audit_update_record             
;
2019-08-20 deposited with the CCDC.	2019-11-27 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C64 H84 Cl8 Mg4 N4 O14'
_chemical_formula_weight         1514.19

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'
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'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           78
_space_group_name_H-M_alt        'P 43'
_space_group_name_Hall           'P 4cw'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'-y, x, z+3/4'
'y, -x, z+1/4'

_cell_length_a                   15.6933(9)
_cell_length_b                   15.6933(9)
_cell_length_c                   28.4979(19)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7018.5(9)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9743
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      32.68

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.433
_exptl_crystal_F_000             3168
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.277
_exptl_crystal_size_mid          0.254
_exptl_crystal_size_min          0.178
_exptl_absorpt_coefficient_mu    0.422
_shelx_estimated_absorpt_T_min   0.892
_shelx_estimated_absorpt_T_max   0.929
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.68
_exptl_absorpt_correction_T_max  0.75
_exptl_absorpt_process_details   
; 
 SADABS
 R.H. Blessing, Acta Cryst. (1995) A51 33-38 
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'Triumph Goebel mirror'
_diffrn_measurement_device_type  'Bruker D8 KAPPA II (APEX II detector)'
_diffrn_measurement_method       'Data collection strategy APEX 2/COSMO'
_diffrn_detector_area_resol_mean 512
_diffrn_reflns_number            197302
_diffrn_reflns_av_unetI/netI     0.0403
_diffrn_reflns_av_R_equivalents  0.0407
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -43
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_theta_min         1.429
_diffrn_reflns_theta_max         33.256
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             26563
_reflns_number_gt                21850
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.966
_reflns_Friedel_fraction_max     0.997
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'BRUKER APEX2(v2009.5-1)'
_computing_cell_refinement       'BRUKER APEX2(v2009.5-1)'
_computing_data_reduction        'BRUKER APEX2(v2009.5-1)'
_computing_structure_solution    'BRUKER APEX2(v2009.5-1)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    'ORTEP/PLATON (Spek)'
_computing_publication_material  'BRUKER AXS SHELXTL (c) 2008 / Vers. 2008/4'

_refine_special_details          
;
 Treatment of hydrogen atoms:    
 Riding model on idealized geometries 
 with the 1.2 fold isotropic displacement 
 parameters of the equivalent Uij of the 
 corresponding carbon atom.
 The methyl groups are idealized with
 tetrahedral angles in a combined 
 rotating and rigid group refinement
 with the 1.5 fold isotropic displacement
 parameters of the equivalent Uij of the 
 corresponding carbon atom.
 Twinning:
 Refined as a merohedral 4-component inversion twin.
 Disorder:
 Four of the thf molecules are disordered. All 1,2 and 1,3 distances were
 restrained to be equal (SADI) and RIGU restraints were applied to the ADP.
 Additional ISOR and SIMU restraints were applied were it seemed appropriate.
 C3_4 and C3'_4 were constrained to have identical coordinates and ADP.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0541P)²+5.9545P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   diffmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Twinning involves inversion, so Flack parameter cannot be determined
;
_refine_ls_abs_structure_Flack   .
_chemical_absolute_configuration .
_refine_ls_number_reflns         26563
_refine_ls_number_parameters     979
_refine_ls_number_restraints     1285
_refine_ls_R_factor_all          0.0709
_refine_ls_R_factor_gt           0.0488
_refine_ls_wR_factor_ref         0.1262
_refine_ls_wR_factor_gt          0.1132
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.081
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
Mg1 Mg 0.96011(8) 0.48766(8) 0.26475(5) 0.0154(2) Uani 1 1 d . . . . .
Mg2 Mg 1.14788(8) 0.52754(8) 0.25463(4) 0.0153(2) Uani 1 1 d . . . . .
Mg3 Mg 1.08206(8) 0.40749(8) 0.33305(5) 0.0162(2) Uani 1 1 d . . . . .
Mg4 Mg 1.04275(8) 0.59514(8) 0.34285(5) 0.0159(2) Uani 1 1 d . . . . .
Cl11 Cl 0.84968(6) 0.21070(6) 0.23667(4) 0.0256(2) Uani 1 1 d . . . . .
Cl12 Cl 0.52892(7) 0.32773(8) 0.21684(5) 0.0355(3) Uani 1 1 d . . . . .
O11 O 0.89453(17) 0.39093(18) 0.24273(11) 0.0194(5) Uani 1 1 d . . . . .
O12 O 1.03549(16) 0.59152(16) 0.26697(9) 0.0149(5) Uani 1 1 d . . . . .
N11 N 0.8532(2) 0.5650(2) 0.24554(12) 0.0185(6) Uani 1 1 d . . . . .
C11 C 0.8137(2) 0.3789(2) 0.23680(14) 0.0170(6) Uani 1 1 d . . . . .
C12 C 0.7540(2) 0.4471(2) 0.23350(15) 0.0183(7) Uani 1 1 d . . . . .
C13 C 0.6663(3) 0.4305(3) 0.22665(16) 0.0217(8) Uani 1 1 d . . . . .
H13 H 0.627221 0.476478 0.224149 0.026 Uiso 1 1 calc R U . . .
C14 C 0.6374(3) 0.3476(3) 0.22358(16) 0.0233(8) Uani 1 1 d . . . . .
C15 C 0.6936(3) 0.2792(3) 0.22635(16) 0.0232(8) Uani 1 1 d . . . . .
H15 H 0.673348 0.222328 0.223861 0.028 Uiso 1 1 calc R U . . .
C16 C 0.7798(2) 0.2956(2) 0.23282(14) 0.0186(7) Uani 1 1 d . . . . .
C17 C 0.7787(3) 0.5363(3) 0.23600(15) 0.0206(7) Uani 1 1 d . . . . .
H17 H 0.735435 0.577194 0.229994 0.025 Uiso 1 1 calc R U . . .
C18 C 0.8630(3) 0.6580(2) 0.24542(16) 0.0220(8) Uani 1 1 d . . . . .
H18A H 0.867115 0.678960 0.278106 0.026 Uiso 1 1 calc R U . . .
H18B H 0.812349 0.684526 0.230726 0.026 Uiso 1 1 calc R U . . .
C19 C 0.9434(3) 0.6838(3) 0.21816(15) 0.0211(7) Uani 1 1 d . . . . .
H19A H 0.947248 0.648634 0.189396 0.025 Uiso 1 1 calc R U . . .
H19B H 0.937791 0.744052 0.208319 0.025 Uiso 1 1 calc R U . . .
C10 C 1.0254(3) 0.6737(2) 0.24597(14) 0.0193(7) Uani 1 1 d . . . . .
H10A H 1.074285 0.684487 0.224842 0.023 Uiso 1 1 calc R U . . .
H10B H 1.026718 0.717490 0.270986 0.023 Uiso 1 1 calc R U . . .
Cl21 Cl 1.27205(7) 0.80581(6) 0.24372(4) 0.0285(2) Uani 1 1 d . . . . .
Cl22 Cl 1.58749(8) 0.68252(10) 0.21673(8) 0.0637(6) Uani 1 1 d . . . . .
O21 O 1.22214(17) 0.62660(18) 0.24606(10) 0.0178(5) Uani 1 1 d . . . . .
O22 O 1.07358(17) 0.41979(16) 0.26198(10) 0.0154(5) Uani 1 1 d . . . . .
N21 N 1.2588(2) 0.4496(2) 0.24133(12) 0.0178(6) Uani 1 1 d . . . . .
C21 C 1.3028(2) 0.6358(2) 0.23939(14) 0.0184(7) Uani 1 1 d . . . . .
C22 C 1.3609(3) 0.5672(3) 0.23370(16) 0.0221(8) Uani 1 1 d . . . . .
C23 C 1.4485(3) 0.5823(3) 0.2268(2) 0.0313(10) Uani 1 1 d . . . . .
H23 H 1.486627 0.535695 0.223180 0.038 Uiso 1 1 calc R U . . .
C24 C 1.4790(3) 0.6647(3) 0.2252(2) 0.0354(11) Uani 1 1 d . . . . .
C25 C 1.4248(3) 0.7336(3) 0.23101(19) 0.0303(10) Uani 1 1 d . . . . .
H25 H 1.446572 0.790051 0.230383 0.036 Uiso 1 1 calc R U . . .
C26 C 1.3390(3) 0.7192(3) 0.23768(16) 0.0225(8) Uani 1 1 d . . . . .
C27 C 1.3348(3) 0.4782(3) 0.23413(15) 0.0211(7) Uani 1 1 d . . . . .
H27 H 1.378079 0.437068 0.228558 0.025 Uiso 1 1 calc R U . . .
C28 C 1.2485(3) 0.3564(2) 0.23969(15) 0.0202(7) Uani 1 1 d . . . . .
H28A H 1.244252 0.333874 0.272051 0.024 Uiso 1 1 calc R U . . .
H28B H 1.299258 0.330554 0.224722 0.024 Uiso 1 1 calc R U . . .
C29 C 1.1687(2) 0.3317(2) 0.21208(14) 0.0191(7) Uani 1 1 d . . . . .
H29A H 1.164294 0.368952 0.184157 0.023 Uiso 1 1 calc R U . . .
H29B H 1.175220 0.272346 0.200824 0.023 Uiso 1 1 calc R U . . .
C20 C 1.0860(2) 0.3382(2) 0.24006(14) 0.0189(7) Uani 1 1 d . . . . .
H20A H 1.037398 0.326850 0.218797 0.023 Uiso 1 1 calc R U . . .
H20B H 1.085872 0.293609 0.264615 0.023 Uiso 1 1 calc R U . . .
Cl31 Cl 1.35947(6) 0.29568(7) 0.35279(4) 0.0284(2) Uani 1 1 d . . . . .
Cl32 Cl 1.24457(8) -0.02541(7) 0.37278(5) 0.0343(3) Uani 1 1 d . . . . .
O31 O 1.17924(18) 0.34100(17) 0.35277(11) 0.0205(5) Uani 1 1 d . . . . .
O32 O 0.97500(17) 0.48192(17) 0.33556(10) 0.0158(5) Uani 1 1 d . . . . .
N31 N 1.0053(2) 0.2998(2) 0.35294(12) 0.0180(6) Uani 1 1 d . . . . .
C31 C 1.1911(3) 0.2598(2) 0.35743(14) 0.0175(7) Uani 1 1 d . . . . .
C32 C 1.1237(3) 0.1999(3) 0.36200(15) 0.0206(7) Uani 1 1 d . . . . .
C33 C 1.1407(3) 0.1124(2) 0.36689(16) 0.0223(8) Uani 1 1 d . . . . .
H33 H 1.094901 0.073262 0.370156 0.027 Uiso 1 1 calc R U . . .
C34 C 1.2238(3) 0.0829(2) 0.36699(16) 0.0239(8) Uani 1 1 d . . . . .
C35 C 1.2917(3) 0.1392(2) 0.36299(15) 0.0215(7) Uani 1 1 d . . . . .
H35 H 1.348722 0.119036 0.363507 0.026 Uiso 1 1 calc R U . . .
C36 C 1.2746(3) 0.2250(3) 0.35827(14) 0.0204(7) Uani 1 1 d . . . . .
C37 C 1.0344(3) 0.2250(3) 0.36218(15) 0.0210(7) Uani 1 1 d . . . . .
H37 H 0.993918 0.182214 0.369820 0.025 Uiso 1 1 calc R U . . .
C38 C 0.9118(2) 0.3100(3) 0.35516(16) 0.0214(8) Uani 1 1 d . . . . .
H38A H 0.885967 0.257924 0.368657 0.026 Uiso 1 1 calc R U . . .
H38B H 0.888937 0.317612 0.323056 0.026 Uiso 1 1 calc R U . . .
C39 C 0.8880(3) 0.3868(3) 0.38516(15) 0.0219(7) Uani 1 1 d . . . . .
H39A H 0.925799 0.388425 0.412964 0.026 Uiso 1 1 calc R U . . .
H39B H 0.828812 0.379585 0.396489 0.026 Uiso 1 1 calc R U . . .
C30 C 0.8948(2) 0.4716(3) 0.35916(14) 0.0197(7) Uani 1 1 d . . . . .
H30A H 0.848228 0.475409 0.335850 0.024 Uiso 1 1 calc R U . . .
H30B H 0.887346 0.518757 0.381871 0.024 Uiso 1 1 calc R U . . .
Cl41 Cl 0.76545(6) 0.71408(6) 0.36460(4) 0.0268(2) Uani 1 1 d . . . . .
Cl42 Cl 0.88724(9) 1.03315(7) 0.38444(6) 0.0435(3) Uani 1 1 d . . . . .
O41 O 0.94379(17) 0.66802(17) 0.35353(10) 0.0177(5) Uani 1 1 d . . . . .
O42 O 1.14743(16) 0.52071(16) 0.33058(9) 0.0149(5) Uani 1 1 d . . . . .
N41 N 1.1204(2) 0.7064(2) 0.35418(12) 0.0168(6) Uani 1 1 d . . . . .
C41 C 0.9340(2) 0.7480(2) 0.36070(13) 0.0173(7) Uani 1 1 d . . . . .
C42 C 1.0033(3) 0.8071(3) 0.36389(15) 0.0192(7) Uani 1 1 d . . . . .
C43 C 0.9874(3) 0.8946(3) 0.37112(17) 0.0242(8) Uani 1 1 d . . . . .
H43 H 1.033820 0.933292 0.372585 0.029 Uiso 1 1 calc R U . . .
C44 C 0.9056(3) 0.9245(3) 0.37607(18) 0.0264(9) Uani 1 1 d . . . . .
C45 C 0.8360(3) 0.8694(3) 0.37484(17) 0.0254(8) Uani 1 1 d . . . . .
H45 H 0.779724 0.890108 0.379328 0.030 Uiso 1 1 calc R U . . .
C46 C 0.8511(3) 0.7838(3) 0.36693(15) 0.0205(7) Uani 1 1 d . . . . .
C47 C 1.0923(3) 0.7817(2) 0.36114(14) 0.0183(7) Uani 1 1 d . . . . .
H47 H 1.133638 0.825418 0.364884 0.022 Uiso 1 1 calc R U . . .
C48 C 1.2136(2) 0.6957(2) 0.35434(14) 0.0188(7) Uani 1 1 d . . . . .
H48A H 1.240320 0.745270 0.369967 0.023 Uiso 1 1 calc R U . . .
H48B H 1.234611 0.693568 0.321602 0.023 Uiso 1 1 calc R U . . .
C49 C 1.2397(3) 0.6137(3) 0.37999(15) 0.0204(7) Uani 1 1 d . . . . .
H49A H 1.299809 0.619010 0.390072 0.025 Uiso 1 1 calc R U . . .
H49B H 1.204344 0.607748 0.408584 0.025 Uiso 1 1 calc R U . . .
C40 C 1.2304(2) 0.5330(2) 0.35057(14) 0.0179(6) Uani 1 1 d . . . . .
H40A H 1.272738 0.534796 0.324847 0.021 Uiso 1 1 calc R U . . .
H40B H 1.244082 0.483183 0.370512 0.021 Uiso 1 1 calc R U . . .
O1_1 O 1.04716(19) 0.56789(18) 0.41809(10) 0.0213(5) Uani 1 1 d D . . . .
C1_1 C 1.0186(4) 0.6302(3) 0.45211(15) 0.0368(11) Uani 1 1 d D . . . .
H1A_1 H 0.960654 0.650644 0.444268 0.044 Uiso 0.71(3) 1 calc R U P A 9
H1B_1 H 1.057762 0.679697 0.452823 0.044 Uiso 0.71(3) 1 calc R U P A 9
H1'A_1 H 0.955634 0.631304 0.453898 0.044 Uiso 0.29(3) 1 calc R U P A 10
H1'B_1 H 1.039226 0.687883 0.443713 0.044 Uiso 0.29(3) 1 calc R U P A 10
C2_1 C 1.0186(8) 0.5853(8) 0.4983(3) 0.037(2) Uani 0.71(3) 1 d D . P A 9
H2A_1 H 0.963819 0.555779 0.503925 0.044 Uiso 0.71(3) 1 calc R U P A 9
H2B_1 H 1.029636 0.625428 0.524450 0.044 Uiso 0.71(3) 1 calc R U P A 9
C3_1 C 1.0909(6) 0.5223(7) 0.4929(3) 0.032(2) Uani 0.71(3) 1 d D . P A 9
H3A_1 H 1.084790 0.473754 0.514766 0.038 Uiso 0.71(3) 1 calc R U P A 9
H3B_1 H 1.146909 0.549877 0.497965 0.038 Uiso 0.71(3) 1 calc R U P A 9
C2'_1 C 1.058(4) 0.6005(16) 0.4996(8) 0.056(10) Uani 0.29(3) 1 d . . P A 10
H2'A_1 H 1.021247 0.616789 0.526412 0.067 Uiso 0.29(3) 1 calc R U P A 10
H2'B_1 H 1.115582 0.624449 0.504235 0.067 Uiso 0.29(3) 1 calc R U P A 10
C3'_1 C 1.061(4) 0.5012(16) 0.4932(10) 0.058(11) Uani 0.29(3) 1 d . . P A 10
H3'A_1 H 1.106443 0.475163 0.512613 0.070 Uiso 0.29(3) 1 calc R U P A 10
H3'B_1 H 1.005655 0.474405 0.501056 0.070 Uiso 0.29(3) 1 calc R U P A 10
C4_1 C 1.0803(3) 0.4942(3) 0.44235(14) 0.0238(7) Uani 1 1 d D . . . .
H4A_1 H 1.135682 0.476643 0.428854 0.029 Uiso 0.71(3) 1 calc R U P A 9
H4B_1 H 1.039989 0.445875 0.440156 0.029 Uiso 0.71(3) 1 calc R U P A 9
H4'A_1 H 1.142683 0.490589 0.437655 0.029 Uiso 0.29(3) 1 calc R U P A 10
H4'B_1 H 1.054077 0.441847 0.429474 0.029 Uiso 0.29(3) 1 calc R U P A 10
O1_2 O 1.12045(19) 0.52793(19) 0.17939(9) 0.0219(5) Uani 1 1 d D . . . .
C1_2 C 1.0457(3) 0.4960(3) 0.15523(15) 0.0281(8) Uani 1 1 d D . . . .
H1A_2 H 0.997592 0.536526 0.157917 0.034 Uiso 0.50(3) 1 calc R U P B 1
H1B_2 H 1.027919 0.440148 0.168082 0.034 Uiso 0.50(3) 1 calc R U P B 1
H1A'_2 H 0.993470 0.521928 0.168497 0.034 Uiso 0.50(3) 1 calc R U P B 2
H1B'_2 H 1.041724 0.433357 0.158714 0.034 Uiso 0.50(3) 1 calc R U P B 2
C2_2 C 1.0749(10) 0.4875(9) 0.1043(4) 0.035(3) Uani 0.50(3) 1 d D U P B 1
H2A_2 H 1.102167 0.431544 0.098560 0.042 Uiso 0.50(3) 1 calc R U P B 1
H2B_2 H 1.026675 0.494796 0.082234 0.042 Uiso 0.50(3) 1 calc R U P B 1
C3_2 C 1.1385(13) 0.5597(14) 0.0999(4) 0.052(5) Uani 0.50(3) 1 d D U P B 1
H3A_2 H 1.179686 0.548761 0.074231 0.062 Uiso 0.50(3) 1 calc R U P B 1
H3B_2 H 1.109455 0.614656 0.094025 0.062 Uiso 0.50(3) 1 calc R U P B 1
C2'_2 C 1.0550(16) 0.520(3) 0.1035(6) 0.075(8) Uani 0.50(3) 1 d . U P B 2
H2'1_2 H 1.031695 0.577273 0.096948 0.090 Uiso 0.50(3) 1 calc R U P B 2
H2'2_2 H 1.027318 0.477591 0.082744 0.090 Uiso 0.50(3) 1 calc R U P B 2
C3'_2 C 1.1531(13) 0.518(2) 0.0990(5) 0.060(5) Uani 0.50(3) 1 d . U P B 2
H3'1_2 H 1.174574 0.458582 0.096400 0.072 Uiso 0.50(3) 1 calc R U P B 2
H3'2_2 H 1.172816 0.551097 0.071592 0.072 Uiso 0.50(3) 1 calc R U P B 2
C4_2 C 1.1807(4) 0.5594(4) 0.14555(16) 0.0409(12) Uani 1 1 d D . . . .
H4A_2 H 1.231677 0.522233 0.144684 0.049 Uiso 0.50(3) 1 calc R U P B 1
H4B_2 H 1.199032 0.617796 0.154007 0.049 Uiso 0.50(3) 1 calc R U P B 1
H4A'_2 H 1.239501 0.542363 0.154005 0.049 Uiso 0.50(3) 1 calc R U P B 2
H4B'_2 H 1.178046 0.622308 0.143359 0.049 Uiso 0.50(3) 1 calc R U P B 2
O1_3 O 0.6167(8) 0.5219(11) 0.3409(7) 0.051(4) Uani 0.309(6) 1 d D U P C 3
O1"_3 O 0.5968(17) 0.5548(17) 0.3092(10) 0.098(7) Uiso 0.309(6) 1 d . . P C 7
C1_3 C 0.5746(9) 0.6077(9) 0.3471(8) 0.071(6) Uani 0.619(12) 1 d D U P C 3
H1C_3 H 0.608348 0.594239 0.374611 0.085 Uiso 0.309(6) 1 d R U P C 7
H1D_3 H 0.582708 0.667259 0.339051 0.085 Uiso 0.309(6) 1 d R U P C 7
H1A_3 H 0.582915 0.644291 0.320450 0.085 Uiso 0.309(6) 1 d R U P C 3
H1B_3 H 0.597595 0.636383 0.376216 0.085 Uiso 0.309(6) 1 d R U P C 3
C2_3 C 0.4812(7) 0.5875(7) 0.3548(6) 0.033(3) Uani 0.619(12) 1 d D U P C 3
H2A_3 H 0.463251 0.603535 0.386951 0.040 Uiso 0.619(12) 1 calc R U P C 3
H2B_3 H 0.445015 0.618039 0.331883 0.040 Uiso 0.619(12) 1 calc R U P C 3
C3_3 C 0.4755(7) 0.4924(8) 0.3478(6) 0.039(3) Uani 0.619(12) 1 d D U P C 3
H3A_3 H 0.477430 0.461896 0.378199 0.046 Uiso 0.619(12) 1 calc R U P C 3
H3B_3 H 0.422552 0.476676 0.331039 0.046 Uiso 0.619(12) 1 calc R U P C 3
C4_3 C 0.5517(5) 0.4734(5) 0.3191(3) 0.038(2) Uani 0.619(12) 1 d D U P C 3
H4C_3 H 0.534736 0.446776 0.289878 0.045 Uiso 0.309(6) 1 d R U P C 7
H4D_3 H 0.589146 0.434766 0.335838 0.045 Uiso 0.309(6) 1 d R U P C 7
H4A_3 H 0.565112 0.411990 0.320069 0.045 Uiso 0.309(6) 1 d R U P C 3
H4B_3 H 0.543394 0.491624 0.286374 0.045 Uiso 0.309(6) 1 d R U P C 3
O1'_3 O 0.5343(7) 0.4591(7) 0.3777(4) 0.048(3) Uani 0.381(12) 1 d D U P C 4
C1'_3 C 0.4609(10) 0.5010(15) 0.3579(12) 0.054(7) Uani 0.381(12) 1 d D U P C 4
H1'1_3 H 0.410959 0.495657 0.378929 0.065 Uiso 0.381(12) 1 calc R U P C 4
H1'2_3 H 0.446283 0.476506 0.326907 0.065 Uiso 0.381(12) 1 calc R U P C 4
C2'_3 C 0.4873(15) 0.5918(14) 0.3532(17) 0.068(11) Uani 0.381(12) 1 d D U P C 4
H2'1_3 H 0.467944 0.625295 0.380628 0.082 Uiso 0.381(12) 1 calc R U P C 4
H2'2_3 H 0.462923 0.617194 0.324400 0.082 Uiso 0.381(12) 1 calc R U P C 4
C3'_3 C 0.5822(14) 0.5905(11) 0.3507(9) 0.047(6) Uani 0.381(12) 1 d D U P C 4
H3'1_3 H 0.607213 0.625045 0.376274 0.057 Uiso 0.381(12) 1 calc R U P C 4
H3'2_3 H 0.602156 0.613203 0.320219 0.057 Uiso 0.381(12) 1 calc R U P C 4
C4'_3 C 0.6067(10) 0.4967(11) 0.3560(9) 0.055(6) Uani 0.381(12) 1 d D U P C 4
H4'1_3 H 0.618056 0.470405 0.325080 0.066 Uiso 0.381(12) 1 calc R U P C 4
H4'2_3 H 0.657892 0.490389 0.376031 0.066 Uiso 0.381(12) 1 calc R U P C 4
O1_4 O 1.0771(7) -0.0506(5) 0.2581(4) 0.069(3) Uani 0.560(9) 1 d D U P D 5
O1"_4 O 1.103(3) -0.034(3) 0.2878(15) 0.060(8) Uiso 0.140(2) 1 d . U P D 6
C1_4 C 1.0251(4) 0.0128(5) 0.2793(3) 0.0337(16) Uani 0.700(11) 1 d D U P D 5
H1A_4 H 1.043092 0.024283 0.311949 0.040 Uiso 0.700(11) 1 calc R U P D 5
H1B_4 H 0.964343 -0.004157 0.279083 0.040 Uiso 0.700(11) 1 calc R U P D 5
C2_4 C 1.0398(5) 0.0869(6) 0.2491(3) 0.042(2) Uani 0.700(11) 1 d D U P D 5
H2A_4 H 1.023049 0.140128 0.265326 0.050 Uiso 0.700(11) 1 calc R U P D 5
H2B_4 H 1.006928 0.082013 0.219603 0.050 Uiso 0.700(11) 1 calc R U P D 5
C3_4 C 1.1356(3) 0.0860(3) 0.2392(2) 0.0393(11) Uani 0.700(11) 1 d D U P D 5
H3A_4 H 1.148019 0.107409 0.207273 0.047 Uiso 0.700(11) 1 calc R U P D 5
H3B_4 H 1.166931 0.121057 0.262388 0.047 Uiso 0.700(11) 1 calc R U P D 5
C4_4 C 1.1587(5) -0.0073(5) 0.2438(4) 0.0317(19) Uani 0.700(11) 1 d D U P D 5
H4A_4 H 1.179645 -0.030184 0.213590 0.038 Uiso 0.700(11) 1 calc R U P D 5
H4B_4 H 1.203264 -0.015490 0.267986 0.038 Uiso 0.700(11) 1 calc R U P D 5
O1'_4 O 1.0032(7) 0.0359(8) 0.2204(5) 0.041(3) Uani 0.300(11) 1 d D U P D 8
C1'_4 C 1.0391(11) -0.0285(12) 0.2482(11) 0.066(6) Uani 0.300(11) 1 d D U P D 8
H1'1_4 H 1.028039 -0.085428 0.234548 0.079 Uiso 0.300(11) 1 calc R U P D 8
H1'2_4 H 1.015740 -0.026872 0.280509 0.079 Uiso 0.300(11) 1 calc R U P D 8
C2'_4 C 1.1349(10) -0.0082(11) 0.2482(13) 0.041(5) Uani 0.300(11) 1 d D U P D 8
H2'1_4 H 1.161328 -0.022133 0.278782 0.049 Uiso 0.300(11) 1 calc R U P D 8
H2'2_4 H 1.164918 -0.039640 0.223005 0.049 Uiso 0.300(11) 1 calc R U P D 8
C3'_4 C 1.1356(3) 0.0860(3) 0.2392(2) 0.0393(11) Uani 0.300(11) 1 d D U P D 8
H3'1_4 H 1.164350 0.116176 0.265304 0.047 Uiso 0.300(11) 1 calc R U P D 8
H3'2_4 H 1.166385 0.098746 0.209735 0.047 Uiso 0.300(11) 1 calc R U P D 8
C4'_4 C 1.0464(10) 0.1135(9) 0.2356(8) 0.041(4) Uani 0.300(11) 1 d D U P D 8
H4'1_4 H 1.024409 0.133349 0.266302 0.049 Uiso 0.300(11) 1 calc R U P D 8
H4'2_4 H 1.039746 0.159692 0.212227 0.049 Uiso 0.300(11) 1 calc R U P D 8
O1_5 O 0.6200(4) 0.1194(4) 0.3462(3) 0.089(2) Uani 1 1 d D . . . .
C1_5 C 0.5523(4) 0.1739(4) 0.35901(19) 0.0426(13) Uani 1 1 d D . . . .
H1A_5 H 0.535820 0.163841 0.392080 0.051 Uiso 1 1 calc R U . . .
H1B_5 H 0.502071 0.163261 0.338830 0.051 Uiso 1 1 calc R U . . .
C2_5 C 0.5830(4) 0.2634(4) 0.3528(3) 0.0549(17) Uani 1 1 d D . . . .
H2A_5 H 0.557190 0.301661 0.376488 0.066 Uiso 1 1 calc R U . . .
H2B_5 H 0.568957 0.284959 0.321086 0.066 Uiso 1 1 calc R U . . .
C3_5 C 0.6779(4) 0.2577(6) 0.3594(3) 0.074(3) Uani 1 1 d D . . . .
H3A_5 H 0.708000 0.298792 0.338930 0.088 Uiso 1 1 calc R U . . .
H3B_5 H 0.693849 0.268825 0.392485 0.088 Uiso 1 1 calc R U . . .
C4_5 C 0.6977(4) 0.1690(6) 0.3460(3) 0.086(3) Uani 1 1 d D . . . .
H4A_5 H 0.723576 0.167860 0.314276 0.103 Uiso 1 1 calc R U . . .
H4B_5 H 0.739103 0.144250 0.368392 0.103 Uiso 1 1 calc R U . . .
O1_6 O 0.6690(4) -0.0596(4) 0.2501(3) 0.089(2) Uani 1 1 d D . . . .
C1_6 C 0.7247(5) -0.1335(4) 0.2531(3) 0.066(2) Uani 1 1 d D . . . .
H1A_6 H 0.706671 -0.177281 0.230119 0.080 Uiso 1 1 calc R U . . .
H1B_6 H 0.721822 -0.158620 0.284901 0.080 Uiso 1 1 calc R U . . .
C2_6 C 0.8131(5) -0.1051(4) 0.2427(3) 0.071(2) Uani 1 1 d D . . . .
H2A_6 H 0.830132 -0.121099 0.210464 0.085 Uiso 1 1 calc R U . . .
H2B_6 H 0.854135 -0.129975 0.265274 0.085 Uiso 1 1 calc R U . . .
C3_6 C 0.8079(5) -0.0104(4) 0.2481(4) 0.078(3) Uani 1 1 d D . . . .
H3A_6 H 0.829903 0.007185 0.279167 0.094 Uiso 1 1 calc R U . . .
H3B_6 H 0.842149 0.018192 0.223477 0.094 Uiso 1 1 calc R U . . .
C4_6 C 0.7178(4) 0.0126(4) 0.2434(3) 0.065(2) Uani 1 1 d D . . . .
H4A_6 H 0.702684 0.056317 0.267072 0.078 Uiso 1 1 calc R U . . .
H4B_6 H 0.707003 0.036571 0.211855 0.078 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 O11 1.938(3) . ?
Mg1 O12 2.015(3) . ?
Mg1 O32 2.033(3) . ?
Mg1 O22 2.077(3) . ?
Mg1 N11 2.142(3) . ?
Mg1 Mg3 3.0056(17) . ?
Mg1 Mg2 3.0264(19) . ?
Mg1 Mg4 3.0789(18) . ?
Mg2 O21 1.958(3) . ?
Mg2 O12 2.060(3) . ?
Mg2 O22 2.065(3) . ?
Mg2 N21 2.161(4) . ?
Mg2 O42 2.167(3) . ?
Mg2 O1_2 2.187(3) . ?
Mg2 Mg3 3.1001(18) . ?
Mg2 Mg4 3.1889(17) . ?
Mg3 O31 1.932(3) . ?
Mg3 O22 2.039(3) . ?
Mg3 O32 2.048(3) . ?
Mg3 O42 2.053(3) . ?
Mg3 N31 2.152(4) . ?
Mg3 C20 2.865(4) . ?
Mg3 Mg4 3.0217(19) . ?
Mg4 O41 1.953(3) . ?
Mg4 O42 2.046(3) . ?
Mg4 O32 2.081(3) . ?
Mg4 N41 2.154(3) . ?
Mg4 O12 2.166(3) . ?
Mg4 O1_1 2.188(3) . ?
Cl11 C16 1.729(4) . ?
Cl12 C14 1.742(4) . ?
O11 C11 1.294(4) . ?
O12 C10 1.431(4) . ?
N11 C17 1.282(5) . ?
N11 C18 1.468(5) . ?
C11 C16 1.416(5) . ?
C11 C12 1.425(5) . ?
C12 C13 1.414(5) . ?
C12 C17 1.454(6) . ?
C13 C14 1.380(6) . ?
C14 C15 1.392(6) . ?
C15 C16 1.389(5) . ?
C18 C19 1.536(6) . ?
C19 C10 1.519(6) . ?
Cl21 C26 1.726(4) . ?
Cl22 C24 1.742(4) . ?
O21 C21 1.288(5) . ?
O22 C20 1.437(4) . ?
N21 C27 1.291(5) . ?
N21 C28 1.472(5) . ?
C21 C22 1.420(6) . ?
C21 C26 1.428(5) . ?
C22 C23 1.409(6) . ?
C22 C27 1.456(6) . ?
C23 C24 1.379(7) . ?
C24 C25 1.385(7) . ?
C25 C26 1.379(6) . ?
C28 C29 1.530(6) . ?
C29 C20 1.527(5) . ?
Cl31 C36 1.740(4) . ?
Cl32 C34 1.738(4) . ?
O31 C31 1.294(4) . ?
O32 C30 1.436(5) . ?
N31 C37 1.286(5) . ?
N31 C38 1.477(5) . ?
C31 C36 1.419(5) . ?
C31 C32 1.422(5) . ?
C32 C33 1.406(5) . ?
C32 C37 1.455(6) . ?
C33 C34 1.383(6) . ?
C34 C35 1.389(6) . ?
C35 C36 1.380(5) . ?
C38 C39 1.524(6) . ?
C39 C30 1.528(6) . ?
Cl41 C46 1.734(4) . ?
Cl42 C44 1.745(4) . ?
O41 C41 1.281(4) . ?
O42 C40 1.434(4) . ?
N41 C47 1.276(5) . ?
N41 C48 1.473(5) . ?
C41 C46 1.429(5) . ?
C41 C42 1.432(6) . ?
C42 C43 1.410(6) . ?
C42 C47 1.455(6) . ?
C43 C44 1.375(6) . ?
C44 C45 1.393(6) . ?
C45 C46 1.382(6) . ?
C48 C49 1.536(6) . ?
C49 C40 1.525(5) . ?
O1_1 C4_1 1.444(5) . ?
O1_1 C1_1 1.448(5) . ?
C1_1 C2_1 1.494(9) . ?
C1_1 C2'_1 1.56(3) . ?
C2_1 C3_1 1.513(12) . ?
C3_1 C4_1 1.514(9) . ?
C2'_1 C3'_1 1.57(4) . ?
C3'_1 C4_1 1.49(3) . ?
O1_2 C4_2 1.438(5) . ?
O1_2 C1_2 1.450(5) . ?
C1_2 C2'_2 1.527(18) . ?
C1_2 C2_2 1.528(12) . ?
C2_2 C3_2 1.516(15) . ?
C3_2 C4_2 1.461(12) . ?
C2'_2 C3'_2 1.55(3) . ?
C3'_2 C4_2 1.542(18) . ?
O1_3 C4_3 1.417(14) . ?
O1_3 C1_3 1.510(15) . ?
C1_3 C2_3 1.516(11) . ?
C2_3 C3_3 1.508(12) . ?
C3_3 C4_3 1.478(13) . ?
O1'_3 C4'_3 1.422(15) . ?
O1'_3 C1'_3 1.441(17) . ?
C1'_3 C2'_3 1.489(17) . ?
C2'_3 C3'_3 1.490(16) . ?
C3'_3 C4'_3 1.529(15) . ?
O1_4 C1_4 1.421(10) . ?
O1_4 C4_4 1.505(11) . ?
C1_4 C2_4 1.464(11) . ?
C2_4 C3_4 1.529(9) . ?
C3_4 C4_4 1.515(9) . ?
O1'_4 C1'_4 1.402(16) . ?
O1'_4 C4'_4 1.459(16) . ?
C1'_4 C2'_4 1.537(16) . ?
C2'_4 C3'_4 1.501(15) . ?
C3'_4 C4'_4 1.468(15) . ?
O1_5 C1_5 1.412(7) . ?
O1_5 C4_5 1.446(10) . ?
C1_5 C2_5 1.496(8) . ?
C2_5 C3_5 1.503(8) . ?
C3_5 C4_5 1.478(11) . ?
O1_6 C4_6 1.381(8) . ?
O1_6 C1_6 1.455(9) . ?
C1_6 C2_6 1.486(10) . ?
C2_6 C3_6 1.497(9) . ?
C3_6 C4_6 1.465(9) . ?

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
O11 Mg1 O12 162.81(14) . . ?
O11 Mg1 O32 110.34(13) . . ?
O12 Mg1 O32 86.41(11) . . ?
O11 Mg1 O22 92.36(12) . . ?
O12 Mg1 O22 84.98(11) . . ?
O32 Mg1 O22 85.21(12) . . ?
O11 Mg1 N11 86.84(13) . . ?
O12 Mg1 N11 90.57(12) . . ?
O32 Mg1 N11 111.65(14) . . ?
O22 Mg1 N11 162.30(14) . . ?
O11 Mg1 Mg3 102.70(10) . . ?
O12 Mg1 Mg3 86.82(9) . . ?
O32 Mg1 Mg3 42.75(8) . . ?
O22 Mg1 Mg3 42.59(8) . . ?
N11 Mg1 Mg3 154.36(11) . . ?
O11 Mg1 Mg2 130.39(10) . . ?
O12 Mg1 Mg2 42.61(8) . . ?
O32 Mg1 Mg2 89.53(9) . . ?
O22 Mg1 Mg2 42.89(8) . . ?
N11 Mg1 Mg2 128.42(11) . . ?
Mg3 Mg1 Mg2 61.85(5) . . ?
O11 Mg1 Mg4 152.46(11) . . ?
O12 Mg1 Mg4 44.52(8) . . ?
O32 Mg1 Mg4 42.14(8) . . ?
O22 Mg1 Mg4 86.98(9) . . ?
N11 Mg1 Mg4 101.80(10) . . ?
Mg3 Mg1 Mg4 59.54(4) . . ?
Mg2 Mg1 Mg4 62.97(4) . . ?
O21 Mg2 O12 98.27(12) . . ?
O21 Mg2 O22 177.38(13) . . ?
O12 Mg2 O22 84.16(11) . . ?
O21 Mg2 N21 87.03(13) . . ?
O12 Mg2 N21 174.63(13) . . ?
O22 Mg2 N21 90.52(12) . . ?
O21 Mg2 O42 99.54(12) . . ?
O12 Mg2 O42 81.42(11) . . ?
O22 Mg2 O42 81.73(11) . . ?
N21 Mg2 O42 98.61(13) . . ?
O21 Mg2 O1_2 89.58(12) . . ?
O12 Mg2 O1_2 89.85(12) . . ?
O22 Mg2 O1_2 89.46(12) . . ?
N21 Mg2 O1_2 89.33(13) . . ?
O42 Mg2 O1_2 168.16(12) . . ?
O21 Mg2 Mg1 139.07(10) . . ?
O12 Mg2 Mg1 41.47(8) . . ?
O22 Mg2 Mg1 43.20(8) . . ?
N21 Mg2 Mg1 133.16(11) . . ?
O42 Mg2 Mg1 83.76(8) . . ?
O1_2 Mg2 Mg1 84.40(9) . . ?
O21 Mg2 Mg3 140.41(11) . . ?
O12 Mg2 Mg3 83.56(9) . . ?
O22 Mg2 Mg3 40.62(8) . . ?
N21 Mg2 Mg3 92.91(10) . . ?
O42 Mg2 Mg3 41.31(8) . . ?
O1_2 Mg2 Mg3 130.01(9) . . ?
Mg1 Mg2 Mg3 58.74(4) . . ?
O21 Mg2 Mg4 98.17(10) . . ?
O12 Mg2 Mg4 42.28(8) . . ?
O22 Mg2 Mg4 84.27(9) . . ?
N21 Mg2 Mg4 138.01(11) . . ?
O42 Mg2 Mg4 39.40(8) . . ?
O1_2 Mg2 Mg4 132.08(10) . . ?
Mg1 Mg2 Mg4 59.32(4) . . ?
Mg3 Mg2 Mg4 57.41(4) . . ?
O31 Mg3 O22 113.07(13) . . ?
O31 Mg3 O32 161.07(14) . . ?
O22 Mg3 O32 85.82(11) . . ?
O31 Mg3 O42 94.76(12) . . ?
O22 Mg3 O42 85.22(11) . . ?
O32 Mg3 O42 85.27(11) . . ?
O31 Mg3 N31 86.61(13) . . ?
O22 Mg3 N31 107.43(13) . . ?
O32 Mg3 N31 88.83(12) . . ?
O42 Mg3 N31 165.64(14) . . ?
O31 Mg3 C20 92.72(13) . . ?
O22 Mg3 C20 28.17(11) . . ?
O32 Mg3 C20 105.44(12) . . ?
O42 Mg3 C20 106.61(12) . . ?
N31 Mg3 C20 87.57(13) . . ?
O31 Mg3 Mg1 156.55(11) . . ?
O22 Mg3 Mg1 43.58(8) . . ?
O32 Mg3 Mg1 42.38(8) . . ?
O42 Mg3 Mg1 86.20(9) . . ?
N31 Mg3 Mg1 98.22(10) . . ?
C20 Mg3 Mg1 64.75(9) . . ?
O31 Mg3 Mg4 131.36(11) . . ?
O22 Mg3 Mg4 89.21(9) . . ?
O32 Mg3 Mg4 43.39(8) . . ?
O42 Mg3 Mg4 42.42(8) . . ?
N31 Mg3 Mg4 128.83(11) . . ?
C20 Mg3 Mg4 117.36(9) . . ?
Mg1 Mg3 Mg4 61.44(5) . . ?
O31 Mg3 Mg2 105.96(10) . . ?
O22 Mg3 Mg2 41.25(8) . . ?
O32 Mg3 Mg2 87.24(9) . . ?
O42 Mg3 Mg2 44.18(8) . . ?
N31 Mg3 Mg2 148.64(11) . . ?
C20 Mg3 Mg2 63.68(9) . . ?
Mg1 Mg3 Mg2 59.40(4) . . ?
Mg4 Mg3 Mg2 62.77(4) . . ?
O41 Mg4 O42 178.71(14) . . ?
O41 Mg4 O32 96.28(12) . . ?
O42 Mg4 O32 84.59(11) . . ?
O41 Mg4 N41 87.21(13) . . ?
O42 Mg4 N41 91.98(12) . . ?
O32 Mg4 N41 175.10(14) . . ?
O41 Mg4 O12 97.43(12) . . ?
O42 Mg4 O12 81.75(11) . . ?
O32 Mg4 O12 81.43(11) . . ?
N41 Mg4 O12 101.58(13) . . ?
O41 Mg4 O1_1 89.25(12) . . ?
O42 Mg4 O1_1 91.75(12) . . ?
O32 Mg4 O1_1 86.97(12) . . ?
N41 Mg4 O1_1 89.63(13) . . ?
O12 Mg4 O1_1 167.17(12) . . ?
O41 Mg4 Mg3 138.39(10) . . ?
O42 Mg4 Mg3 42.59(8) . . ?
O32 Mg4 Mg3 42.52(8) . . ?
N41 Mg4 Mg3 133.53(10) . . ?
O12 Mg4 Mg3 83.85(8) . . ?
O1_1 Mg4 Mg3 83.90(9) . . ?
O41 Mg4 Mg1 95.66(10) . . ?
O42 Mg4 Mg1 84.37(9) . . ?
O32 Mg4 Mg1 40.96(8) . . ?
N41 Mg4 Mg1 142.27(11) . . ?
O12 Mg4 Mg1 40.70(8) . . ?
O1_1 Mg4 Mg1 127.94(10) . . ?
Mg3 Mg4 Mg1 59.02(5) . . ?
O41 Mg4 Mg2 136.83(10) . . ?
O42 Mg4 Mg2 42.25(8) . . ?
O32 Mg4 Mg2 84.35(9) . . ?
N41 Mg4 Mg2 95.48(10) . . ?
O12 Mg4 Mg2 39.77(7) . . ?
O1_1 Mg4 Mg2 133.74(9) . . ?
Mg3 Mg4 Mg2 59.82(4) . . ?
Mg1 Mg4 Mg2 57.71(4) . . ?
C11 O11 Mg1 132.6(3) . . ?
C10 O12 Mg1 130.6(2) . . ?
C10 O12 Mg2 117.6(2) . . ?
Mg1 O12 Mg2 95.92(12) . . ?
C10 O12 Mg4 113.6(2) . . ?
Mg1 O12 Mg4 94.78(12) . . ?
Mg2 O12 Mg4 97.94(12) . . ?
C17 N11 C18 116.4(3) . . ?
C17 N11 Mg1 124.7(3) . . ?
C18 N11 Mg1 118.8(2) . . ?
O11 C11 C16 120.9(3) . . ?
O11 C11 C12 122.9(3) . . ?
C16 C11 C12 116.2(3) . . ?
C13 C12 C11 120.7(4) . . ?
C13 C12 C17 116.3(4) . . ?
C11 C12 C17 123.0(4) . . ?
C14 C13 C12 120.2(4) . . ?
C13 C14 C15 121.0(4) . . ?
C13 C14 Cl12 119.8(3) . . ?
C15 C14 Cl12 119.1(3) . . ?
C16 C15 C14 118.8(4) . . ?
C15 C16 C11 123.2(4) . . ?
C15 C16 Cl11 118.9(3) . . ?
C11 C16 Cl11 117.9(3) . . ?
N11 C17 C12 126.3(4) . . ?
N11 C18 C19 110.5(3) . . ?
C10 C19 C18 113.8(3) . . ?
O12 C10 C19 113.9(3) . . ?
C21 O21 Mg2 133.8(3) . . ?
C20 O22 Mg3 109.8(2) . . ?
C20 O22 Mg2 127.5(2) . . ?
Mg3 O22 Mg2 98.14(12) . . ?
C20 O22 Mg1 126.1(2) . . ?
Mg3 O22 Mg1 93.83(12) . . ?
Mg2 O22 Mg1 93.91(11) . . ?
C27 N21 C28 116.2(3) . . ?
C27 N21 Mg2 125.1(3) . . ?
C28 N21 Mg2 118.7(3) . . ?
O21 C21 C22 124.3(4) . . ?
O21 C21 C26 119.9(4) . . ?
C22 C21 C26 115.9(3) . . ?
C23 C22 C21 121.0(4) . . ?
C23 C22 C27 115.9(4) . . ?
C21 C22 C27 123.1(4) . . ?
C24 C23 C22 120.0(4) . . ?
C23 C24 C25 121.0(4) . . ?
C23 C24 Cl22 119.6(4) . . ?
C25 C24 Cl22 119.4(4) . . ?
C26 C25 C24 119.3(4) . . ?
C25 C26 C21 122.8(4) . . ?
C25 C26 Cl21 118.7(3) . . ?
C21 C26 Cl21 118.5(3) . . ?
N21 C27 C22 126.5(4) . . ?
N21 C28 C29 111.0(3) . . ?
C20 C29 C28 114.2(3) . . ?
O22 C20 C29 113.7(3) . . ?
O22 C20 Mg3 42.04(16) . . ?
C29 C20 Mg3 121.8(3) . . ?
C31 O31 Mg3 132.5(3) . . ?
C30 O32 Mg1 111.7(2) . . ?
C30 O32 Mg3 132.1(2) . . ?
Mg1 O32 Mg3 94.87(12) . . ?
C30 O32 Mg4 119.8(2) . . ?
Mg1 O32 Mg4 96.89(12) . . ?
Mg3 O32 Mg4 94.09(12) . . ?
C37 N31 C38 116.3(3) . . ?
C37 N31 Mg3 124.8(3) . . ?
C38 N31 Mg3 118.8(3) . . ?
O31 C31 C36 120.9(3) . . ?
O31 C31 C32 123.6(4) . . ?
C36 C31 C32 115.5(3) . . ?
C33 C32 C31 120.9(4) . . ?
C33 C32 C37 116.6(4) . . ?
C31 C32 C37 122.5(4) . . ?
C34 C33 C32 120.4(4) . . ?
C33 C34 C35 120.6(4) . . ?
C33 C34 Cl32 120.3(3) . . ?
C35 C34 Cl32 119.1(3) . . ?
C36 C35 C34 118.7(4) . . ?
C35 C36 C31 123.8(4) . . ?
C35 C36 Cl31 118.8(3) . . ?
C31 C36 Cl31 117.4(3) . . ?
N31 C37 C32 126.1(4) . . ?
N31 C38 C39 110.7(3) . . ?
C38 C39 C30 113.6(3) . . ?
O32 C30 C39 112.8(3) . . ?
C41 O41 Mg4 134.0(3) . . ?
C40 O42 Mg4 125.7(2) . . ?
C40 O42 Mg3 123.8(2) . . ?
Mg4 O42 Mg3 94.99(12) . . ?
C40 O42 Mg2 112.8(2) . . ?
Mg4 O42 Mg2 98.35(12) . . ?
Mg3 O42 Mg2 94.51(11) . . ?
C47 N41 C48 116.6(3) . . ?
C47 N41 Mg4 125.4(3) . . ?
C48 N41 Mg4 118.0(2) . . ?
O41 C41 C46 121.0(4) . . ?
O41 C41 C42 123.6(4) . . ?
C46 C41 C42 115.4(3) . . ?
C43 C42 C41 120.3(4) . . ?
C43 C42 C47 116.4(4) . . ?
C41 C42 C47 123.3(4) . . ?
C44 C43 C42 120.9(4) . . ?
C43 C44 C45 121.1(4) . . ?
C43 C44 Cl42 120.1(3) . . ?
C45 C44 Cl42 118.7(3) . . ?
C46 C45 C44 118.3(4) . . ?
C45 C46 C41 123.9(4) . . ?
C45 C46 Cl41 119.2(3) . . ?
C41 C46 Cl41 116.9(3) . . ?
N41 C47 C42 126.4(4) . . ?
N41 C48 C49 111.2(3) . . ?
C40 C49 C48 114.1(3) . . ?
O42 C40 C49 114.6(3) . . ?
C4_1 O1_1 C1_1 109.4(3) . . ?
C4_1 O1_1 Mg4 129.6(2) . . ?
C1_1 O1_1 Mg4 120.9(2) . . ?
O1_1 C1_1 C2_1 105.7(5) . . ?
O1_1 C1_1 C2'_1 104.9(12) . . ?
C1_1 C2_1 C3_1 102.6(6) . . ?
C2_1 C3_1 C4_1 101.9(6) . . ?
C1_1 C2'_1 C3'_1 102(2) . . ?
C4_1 C3'_1 C2'_1 101(2) . . ?
O1_1 C4_1 C3'_1 109.6(11) . . ?
O1_1 C4_1 C3_1 105.2(5) . . ?
C4_2 O1_2 C1_2 109.4(3) . . ?
C4_2 O1_2 Mg2 121.9(3) . . ?
C1_2 O1_2 Mg2 128.6(2) . . ?
O1_2 C1_2 C2'_2 107.2(8) . . ?
O1_2 C1_2 C2_2 103.8(6) . . ?
C3_2 C2_2 C1_2 102.2(9) . . ?
C4_2 C3_2 C2_2 102.9(9) . . ?
C1_2 C2'_2 C3'_2 99.8(17) . . ?
C4_2 C3'_2 C2'_2 101.5(15) . . ?
O1_2 C4_2 C3_2 107.5(6) . . ?
O1_2 C4_2 C3'_2 104.3(9) . . ?
C4_3 O1_3 C1_3 102.4(9) . . ?
O1_3 C1_3 C2_3 104.7(8) . . ?
C3_3 C2_3 C1_3 104.2(7) . . ?
C4_3 C3_3 C2_3 103.0(8) . . ?
O1_3 C4_3 C3_3 103.4(9) . . ?
C4'_3 O1'_3 C1'_3 106.2(12) . . ?
O1'_3 C1'_3 C2'_3 104.4(13) . . ?
C1'_3 C2'_3 C3'_3 105.7(10) . . ?
C2'_3 C3'_3 C4'_3 105.1(10) . . ?
O1'_3 C4'_3 C3'_3 104.0(10) . . ?
C1_4 O1_4 C4_4 106.7(7) . . ?
O1_4 C1_4 C2_4 102.5(6) . . ?
C1_4 C2_4 C3_4 104.8(6) . . ?
C4_4 C3_4 C2_4 103.2(5) . . ?
O1_4 C4_4 C3_4 104.9(6) . . ?
C1'_4 O1'_4 C4'_4 104.4(12) . . ?
O1'_4 C1'_4 C2'_4 104.0(11) . . ?
C3'_4 C2'_4 C1'_4 102.2(9) . . ?
C4'_4 C3'_4 C2'_4 107.1(8) . . ?
O1'_4 C4'_4 C3'_4 102.6(10) . . ?
C1_5 O1_5 C4_5 108.1(5) . . ?
O1_5 C1_5 C2_5 107.2(5) . . ?
C1_5 C2_5 C3_5 104.4(5) . . ?
C4_5 C3_5 C2_5 103.4(6) . . ?
O1_5 C4_5 C3_5 109.1(5) . . ?
C4_6 O1_6 C1_6 109.2(5) . . ?
O1_6 C1_6 C2_6 108.1(5) . . ?
C1_6 C2_6 C3_6 103.1(6) . . ?
C4_6 C3_6 C2_6 106.7(6) . . ?
O1_6 C4_6 C3_6 108.7(6) . . ?

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
Mg1 O11 C11 C16 -162.1(3) . . . . ?
Mg1 O11 C11 C12 18.5(6) . . . . ?
O11 C11 C12 C13 179.5(4) . . . . ?
C16 C11 C12 C13 0.0(6) . . . . ?
O11 C11 C12 C17 0.7(6) . . . . ?
C16 C11 C12 C17 -178.8(4) . . . . ?
C11 C12 C13 C14 0.7(7) . . . . ?
C17 C12 C13 C14 179.6(4) . . . . ?
C12 C13 C14 C15 -1.1(7) . . . . ?
C12 C13 C14 Cl12 178.1(3) . . . . ?
C13 C14 C15 C16 0.7(7) . . . . ?
Cl12 C14 C15 C16 -178.5(3) . . . . ?
C14 C15 C16 C11 0.0(7) . . . . ?
C14 C15 C16 Cl11 179.6(3) . . . . ?
O11 C11 C16 C15 -179.9(4) . . . . ?
C12 C11 C16 C15 -0.4(6) . . . . ?
O11 C11 C16 Cl11 0.6(5) . . . . ?
C12 C11 C16 Cl11 -179.9(3) . . . . ?
C18 N11 C17 C12 179.2(4) . . . . ?
Mg1 N11 C17 C12 -4.1(6) . . . . ?
C13 C12 C17 N11 174.3(4) . . . . ?
C11 C12 C17 N11 -6.8(7) . . . . ?
C17 N11 C18 C19 -133.6(4) . . . . ?
Mg1 N11 C18 C19 49.5(4) . . . . ?
N11 C18 C19 C10 -79.4(4) . . . . ?
Mg1 O12 C10 C19 1.0(5) . . . . ?
Mg2 O12 C10 C19 128.0(3) . . . . ?
Mg4 O12 C10 C19 -118.5(3) . . . . ?
C18 C19 C10 O12 51.4(5) . . . . ?
Mg2 O21 C21 C22 4.0(6) . . . . ?
Mg2 O21 C21 C26 -175.6(3) . . . . ?
O21 C21 C22 C23 -179.7(4) . . . . ?
C26 C21 C22 C23 -0.1(6) . . . . ?
O21 C21 C22 C27 1.0(7) . . . . ?
C26 C21 C22 C27 -179.5(4) . . . . ?
C21 C22 C23 C24 -0.3(8) . . . . ?
C27 C22 C23 C24 179.1(5) . . . . ?
C22 C23 C24 C25 0.9(9) . . . . ?
C22 C23 C24 Cl22 179.9(4) . . . . ?
C23 C24 C25 C26 -1.0(9) . . . . ?
Cl22 C24 C25 C26 179.9(4) . . . . ?
C24 C25 C26 C21 0.6(8) . . . . ?
C24 C25 C26 Cl21 -178.8(4) . . . . ?
O21 C21 C26 C25 179.5(4) . . . . ?
C22 C21 C26 C25 -0.1(7) . . . . ?
O21 C21 C26 Cl21 -1.1(6) . . . . ?
C22 C21 C26 Cl21 179.3(3) . . . . ?
C28 N21 C27 C22 179.6(4) . . . . ?
Mg2 N21 C27 C22 0.3(6) . . . . ?
C23 C22 C27 N21 177.7(4) . . . . ?
C21 C22 C27 N21 -2.9(7) . . . . ?
C27 N21 C28 C29 -136.3(4) . . . . ?
Mg2 N21 C28 C29 43.1(4) . . . . ?
N21 C28 C29 C20 -80.7(4) . . . . ?
Mg3 O22 C20 C29 -111.9(3) . . . . ?
Mg2 O22 C20 C29 5.9(5) . . . . ?
Mg1 O22 C20 C29 137.6(3) . . . . ?
Mg2 O22 C20 Mg3 117.7(3) . . . . ?
Mg1 O22 C20 Mg3 -110.5(3) . . . . ?
C28 C29 C20 O22 52.9(5) . . . . ?
C28 C29 C20 Mg3 5.9(4) . . . . ?
Mg3 O31 C31 C36 160.0(3) . . . . ?
Mg3 O31 C31 C32 -20.0(6) . . . . ?
O31 C31 C32 C33 179.9(4) . . . . ?
C36 C31 C32 C33 -0.1(6) . . . . ?
O31 C31 C32 C37 -0.4(7) . . . . ?
C36 C31 C32 C37 179.5(4) . . . . ?
C31 C32 C33 C34 -0.5(7) . . . . ?
C37 C32 C33 C34 179.8(4) . . . . ?
C32 C33 C34 C35 1.0(7) . . . . ?
C32 C33 C34 Cl32 -179.7(3) . . . . ?
C33 C34 C35 C36 -0.9(7) . . . . ?
Cl32 C34 C35 C36 179.8(3) . . . . ?
C34 C35 C36 C31 0.3(7) . . . . ?
C34 C35 C36 Cl31 -179.5(3) . . . . ?
O31 C31 C36 C35 -179.8(4) . . . . ?
C32 C31 C36 C35 0.2(6) . . . . ?
O31 C31 C36 Cl31 0.0(5) . . . . ?
C32 C31 C36 Cl31 180.0(3) . . . . ?
C38 N31 C37 C32 179.7(4) . . . . ?
Mg3 N31 C37 C32 1.5(6) . . . . ?
C33 C32 C37 N31 -171.7(4) . . . . ?
C31 C32 C37 N31 8.7(7) . . . . ?
C37 N31 C38 C39 129.8(4) . . . . ?
Mg3 N31 C38 C39 -51.9(4) . . . . ?
N31 C38 C39 C30 80.8(4) . . . . ?
Mg1 O32 C30 C39 115.5(3) . . . . ?
Mg3 O32 C30 C39 -3.4(5) . . . . ?
Mg4 O32 C30 C39 -132.4(3) . . . . ?
C38 C39 C30 O32 -50.0(5) . . . . ?
Mg4 O41 C41 C46 179.2(3) . . . . ?
Mg4 O41 C41 C42 -2.0(6) . . . . ?
O41 C41 C42 C43 179.0(4) . . . . ?
C46 C41 C42 C43 -2.1(6) . . . . ?
O41 C41 C42 C47 -2.5(7) . . . . ?
C46 C41 C42 C47 176.4(4) . . . . ?
C41 C42 C43 C44 1.2(7) . . . . ?
C47 C42 C43 C44 -177.4(4) . . . . ?
C42 C43 C44 C45 1.0(8) . . . . ?
C42 C43 C44 Cl42 -179.4(4) . . . . ?
C43 C44 C45 C46 -2.1(8) . . . . ?
Cl42 C44 C45 C46 178.3(4) . . . . ?
C44 C45 C46 C41 1.1(7) . . . . ?
C44 C45 C46 Cl41 -179.3(4) . . . . ?
O41 C41 C46 C45 179.9(4) . . . . ?
C42 C41 C46 C45 1.0(6) . . . . ?
O41 C41 C46 Cl41 0.3(5) . . . . ?
C42 C41 C46 Cl41 -178.6(3) . . . . ?
C48 N41 C47 C42 -178.0(4) . . . . ?
Mg4 N41 C47 C42 1.5(6) . . . . ?
C43 C42 C47 N41 -179.0(4) . . . . ?
C41 C42 C47 N41 2.4(7) . . . . ?
C47 N41 C48 C49 139.3(4) . . . . ?
Mg4 N41 C48 C49 -40.3(4) . . . . ?
N41 C48 C49 C40 79.9(4) . . . . ?
Mg4 O42 C40 C49 -5.4(5) . . . . ?
Mg3 O42 C40 C49 -133.0(3) . . . . ?
Mg2 O42 C40 C49 114.4(3) . . . . ?
C48 C49 C40 O42 -53.9(5) . . . . ?
C4_1 O1_1 C1_1 C2_1 -11.4(8) . . . . ?
Mg4 O1_1 C1_1 C2_1 171.7(6) . . . . ?
C4_1 O1_1 C1_1 C2'_1 14(2) . . . . ?
Mg4 O1_1 C1_1 C2'_1 -162(2) . . . . ?
O1_1 C1_1 C2_1 C3_1 31.5(12) . . . . ?
C1_1 C2_1 C3_1 C4_1 -38.7(13) . . . . ?
O1_1 C1_1 C2'_1 C3'_1 -31(5) . . . . ?
C1_1 C2'_1 C3'_1 C4_1 35(5) . . . . ?
C1_1 O1_1 C4_1 C3'_1 9(2) . . . . ?
Mg4 O1_1 C4_1 C3'_1 -174(2) . . . . ?
C1_1 O1_1 C4_1 C3_1 -13.5(6) . . . . ?
Mg4 O1_1 C4_1 C3_1 163.0(5) . . . . ?
C2'_1 C3'_1 C4_1 O1_1 -28(5) . . . . ?
C2_1 C3_1 C4_1 O1_1 32.4(10) . . . . ?
C4_2 O1_2 C1_2 C2'_2 -7.9(18) . . . . ?
Mg2 O1_2 C1_2 C2'_2 174.5(17) . . . . ?
C4_2 O1_2 C1_2 C2_2 15.3(7) . . . . ?
Mg2 O1_2 C1_2 C2_2 -162.3(6) . . . . ?
O1_2 C1_2 C2_2 C3_2 -32.3(16) . . . . ?
C1_2 C2_2 C3_2 C4_2 37(2) . . . . ?
O1_2 C1_2 C2'_2 C3'_2 31(3) . . . . ?
C1_2 C2'_2 C3'_2 C4_2 -41(3) . . . . ?
C1_2 O1_2 C4_2 C3_2 8.7(12) . . . . ?
Mg2 O1_2 C4_2 C3_2 -173.5(11) . . . . ?
C1_2 O1_2 C4_2 C3'_2 -18.9(13) . . . . ?
Mg2 O1_2 C4_2 C3'_2 159.0(12) . . . . ?
C2_2 C3_2 C4_2 O1_2 -29(2) . . . . ?
C2'_2 C3'_2 C4_2 O1_2 38(3) . . . . ?
C4_3 O1_3 C1_3 C2_3 32.2(19) . . . . ?
O1_3 C1_3 C2_3 C3_3 -5.4(19) . . . . ?
C1_3 C2_3 C3_3 C4_3 -22.1(17) . . . . ?
C1_3 O1_3 C4_3 C3_3 -47.0(16) . . . . ?
C2_3 C3_3 C4_3 O1_3 43.7(15) . . . . ?
C4'_3 O1'_3 C1'_3 C2'_3 -38(3) . . . . ?
O1'_3 C1'_3 C2'_3 C3'_3 24(4) . . . . ?
C1'_3 C2'_3 C3'_3 C4'_3 -2(4) . . . . ?
C1'_3 O1'_3 C4'_3 C3'_3 37(2) . . . . ?
C2'_3 C3'_3 C4'_3 O1'_3 -21(3) . . . . ?
C4_4 O1_4 C1_4 C2_4 40.3(11) . . . . ?
O1_4 C1_4 C2_4 C3_4 -41.7(9) . . . . ?
C1_4 C2_4 C3_4 C4_4 26.9(9) . . . . ?
C1_4 O1_4 C4_4 C3_4 -23.1(12) . . . . ?
C2_4 C3_4 C4_4 O1_4 -2.8(11) . . . . ?
C4'_4 O1'_4 C1'_4 C2'_4 -43(3) . . . . ?
O1'_4 C1'_4 C2'_4 C3'_4 26(3) . . . . ?
C1'_4 C2'_4 C3'_4 C4'_4 1(3) . . . . ?
C1'_4 O1'_4 C4'_4 C3'_4 43.3(18) . . . . ?
C2'_4 C3'_4 C4'_4 O1'_4 -26(2) . . . . ?
C4_5 O1_5 C1_5 C2_5 16.9(8) . . . . ?
O1_5 C1_5 C2_5 C3_5 -27.3(8) . . . . ?
C1_5 C2_5 C3_5 C4_5 26.4(8) . . . . ?
C1_5 O1_5 C4_5 C3_5 0.3(9) . . . . ?
C2_5 C3_5 C4_5 O1_5 -17.0(9) . . . . ?
C4_6 O1_6 C1_6 C2_6 -6.0(10) . . . . ?
O1_6 C1_6 C2_6 C3_6 16.2(9) . . . . ?
C1_6 C2_6 C3_6 C4_6 -20.4(10) . . . . ?
C1_6 O1_6 C4_6 C3_6 -7.4(11) . . . . ?
C2_6 C3_6 C4_6 O1_6 17.9(12) . . . . ?

_refine_diff_density_max         0.499
_refine_diff_density_min         -0.581
_refine_diff_density_rms         0.071

