#------------------------------------------------------------------------------
#$Date: 2020-02-04 08:40:16 +0200 (Tue, 04 Feb 2020) $
#$Revision: 247548 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/59/7125912.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7125912
loop_
_publ_author_name
'Shen, Lingyi'
'Zhao, Yanxia'
'Dai, Dihua'
'Yang, Ying-Wei'
'Wu, Biao'
'Yang, Xiao-Juan'
_publ_section_title
;
 Stabilization of Grignard reagents by a pillar[5]arene host - Schlenk
 equilibria and Grignard reactions.
;
_journal_issue                   9
_journal_name_full
'Chemical communications (Cambridge, England)'
_journal_page_first              1381
_journal_page_last               1384
_journal_paper_doi               10.1039/c9cc08728a
_journal_volume                  56
_journal_year                    2020
_chemical_formula_moiety
'C35.55 H75.03 Br0.06 Mg2 O2, C36 H76 Mg2 O2, 4(C45 H50 O10)'
_chemical_formula_sum            'C251.55 H351.03 Br0.06 Mg4 O44'
_chemical_formula_weight         4180.97
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_date             2019-07-23
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2019-07-23 deposited with the CCDC.	2020-01-07 downloaded from the CCDC.
;
_cell_angle_alpha                95.703(2)
_cell_angle_beta                 103.750(2)
_cell_angle_gamma                102.801(2)
_cell_formula_units_Z            1
_cell_length_a                   14.0100(7)
_cell_length_b                   17.8060(9)
_cell_length_c                   25.7096(13)
_cell_measurement_reflns_used    9639
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.83
_cell_measurement_theta_min      2.21
_cell_volume                     5996.2(5)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_temperature      150.01
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Venture photon II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0650
_diffrn_reflns_av_unetI/netI     0.0419
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       30
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            154912
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.058
_diffrn_reflns_theta_max         25.058
_diffrn_reflns_theta_min         1.652
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.097
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.4538
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1447 before and 0.0744 after correction.
The Ratio of minimum to maximum transmission is 0.6090.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.158
_exptl_crystal_density_meas      ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2262
_exptl_crystal_size_max          0.29
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.18
_exptl_transmission_factor_max   0.7452
_exptl_transmission_factor_min   0.4726
_refine_diff_density_max         0.794
_refine_diff_density_min         -0.585
_refine_diff_density_rms         0.058
_refine_ls_extinction_coef       0.0027(5)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2014/7 (Sheldrick 2014'
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1402
_refine_ls_number_reflns         21184
_refine_ls_number_restraints     929
_refine_ls_restrained_S_all      1.066
_refine_ls_R_factor_all          0.1076
_refine_ls_R_factor_gt           0.0772
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1150P)²+5.4936P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2101
_refine_ls_wR_factor_ref         0.2366
_reflns_Friedel_coverage         0.000
_reflns_number_gt                14721
_reflns_number_total             21184
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9cc08728a2.cif
_cod_data_source_block           6
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               7125912
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.983
_shelx_estimated_absorpt_t_min   0.972
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C10-C11 = C76-C77
 1.54 with sigma of 0.01
 C8-C10
 2.52 with sigma of 0.01
3. Rigid bond restraints
 C10, C11
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms restrained to be isotropic: with sigma of 0.01 and sigma
for terminal atoms of 0.02
5. Same fragment restrains
{C8, C9, C10, C11, C12, C13, C14, Mg1} sigma for 1-2: 0.02, 1-3: 0.04
as
{C1, C2, C3, C4, C5, C6, C7, Mg1}
6. Others
 Sof(C64)=Sof(H64A)=Sof(H64B)=Sof(C65)=Sof(H65A)=Sof(H65B)=Sof(C66)=Sof(H66A)=
 Sof(H66B)=Sof(C67)=Sof(H67A)=Sof(H67B)=Sof(C68)=Sof(H68A)=Sof(H68B)=Sof(C69)=
 Sof(H69A)=Sof(H69B)=Sof(C70)=Sof(H70A)=Sof(H70B)=Sof(H70C)=1-FVAR(1)
 Sof(Br1)=FVAR(1)
7.a Secondary CH2 refined with riding coordinates:
 C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B), C8(H8A,H8B),
 C9(H9A,H9B), C10(H10I,H10J), C11(H11I,H11J), C12(H12I,H12J), C13(H13A,H13B),
 C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C27(H27A,H27B),
  C36(H36A,H36B), C45(H45A,H45B), C54(H54A,H54B), C63(H63A,H63B), C65(H65A,
 H65B), C66(H66A,H66B), C67(H67A,H67B), C68(H68A,H68B), C69(H69A,H69B),
 C71(H71A,H71B), C72(H72A,H72B), C73(H73A,H73B), C74(H74A,H74B), C75(H75A,H75B),
  C76(H76A,H76B), C78(H78A,H78B), C79(H79A,H79B), C80(H80A,H80B), C81(H81A,
 H81B), C90(H90A,H90B), C99(H99A,H99B), C108(H10G,H10H), C117(H11G,H11H),
 C126(H12G,H12H)
7.b Aromatic/amide H refined with riding coordinates:
 C21(H21), C24(H24), C30(H30), C33(H33), C39(H39), C42(H42), C48(H48),
 C51(H51), C57(H57), C60(H60), C84(H84), C87(H87), C93(H93), C96(H96),
 C102(H102), C105(H105), C111(H111), C114(H114), C120(H120), C123(H123)
7.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C14(H14A,H14B,H14C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C43(H43A,H43B,H43C), C44(H44A,
 H44B,H44C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C), C61(H61A,H61B,H61C),
 C62(H62A,H62B,H62C), C70(H70A,H70B,H70C), C77(H77A,H77B,H77C), C88(H88A,H88B,
 H88C), C89(H89A,H89B,H89C), C97(H97A,H97B,H97C), C98(H98A,H98B,H98C),
 C106(H10A,H10B,H10C), C107(H10D,H10E,H10F), C115(H11A,H11B,H11C), C116(H11D,
 H11E,H11F), C124(H12A,H12B,H12C), C125(H12D,H12E,H12F)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Br1 Br 0.5672(11) 0.9824(9) 0.9739(6) 0.073(5) Uani 0.0323(17) 1 d . . P A 1
C1 C 0.4778(3) 0.0952(2) 0.52008(17) 0.0589(9) Uani 1 1 d D . . . .
C2 C 0.4246(3) 0.1131(2) 0.56390(15) 0.0555(9) Uani 1 1 d D . . . .
H2A H 0.3543 0.0796 0.5523 0.067 Uiso 1 1 calc R . . . .
H2B H 0.4597 0.0974 0.5977 0.067 Uiso 1 1 calc R . . . .
C3 C 0.4191(3) 0.1959(2) 0.57745(15) 0.0553(9) Uani 1 1 d D . . . .
H3A H 0.3906 0.2139 0.5432 0.066 Uiso 1 1 calc R . . . .
H3B H 0.4892 0.2289 0.5930 0.066 Uiso 1 1 calc R . . . .
C4 C 0.3572(3) 0.2098(2) 0.61629(16) 0.0602(9) Uani 1 1 d D . . . .
H4A H 0.2881 0.1750 0.6015 0.072 Uiso 1 1 calc R . . . .
H4B H 0.3876 0.1939 0.6510 0.072 Uiso 1 1 calc R . . . .
C5 C 0.3476(3) 0.2906(2) 0.62826(14) 0.0528(8) Uani 1 1 d D . . . .
H5A H 0.3193 0.3073 0.5935 0.063 Uiso 1 1 calc R . . . .
H5B H 0.4166 0.3252 0.6444 0.063 Uiso 1 1 calc R . . . .
C6 C 0.2834(3) 0.3029(2) 0.66540(17) 0.0666(10) Uani 1 1 d D . . . .
H6A H 0.3131 0.2883 0.7007 0.080 Uiso 1 1 calc R . . . .
H6B H 0.2150 0.2670 0.6501 0.080 Uiso 1 1 calc R . . . .
C7 C 0.2715(4) 0.3842(3) 0.6754(2) 0.0812(13) Uani 1 1 d D . . . .
H7A H 0.3386 0.4207 0.6902 0.122 Uiso 1 1 calc GR . . . .
H7B H 0.2308 0.3871 0.7014 0.122 Uiso 1 1 calc GR . . . .
H7C H 0.2373 0.3981 0.6412 0.122 Uiso 1 1 calc GR . . . .
Mg1 Mg 0.60230(8) 0.03303(7) 0.51259(5) 0.0528(3) Uani 1 1 d D . . . .
H1A H 0.544(4) 0.136(3) 0.532(2) 0.119(19) Uiso 1 1 d . . . . .
H1B H 0.437(4) 0.114(3) 0.487(2) 0.096(15) Uiso 1 1 d . . . . .
C8 C 0.7273(4) 0.0864(3) 0.4849(2) 0.118(2) Uani 1 1 d D . . B 1
H8A H 0.7678 0.1323 0.5125 0.141 Uiso 1 1 calc R . . B 1
H8B H 0.7703 0.0492 0.4845 0.141 Uiso 1 1 calc R . . B 1
C9 C 0.7103(7) 0.1130(4) 0.4316(3) 0.152(3) Uani 1 1 d D . . . .
H9A H 0.6566 0.0736 0.4037 0.183 Uiso 1 1 calc R . . B .
H9B H 0.7735 0.1233 0.4196 0.183 Uiso 1 1 calc R . . B .
C10 C 0.6776(7) 0.1870(5) 0.4417(3) 0.161(3) Uani 1 1 d D U . . .
H10I H 0.6036 0.1757 0.4378 0.193 Uiso 1 1 calc R . . . .
H10J H 0.7143 0.2165 0.4783 0.193 Uiso 1 1 calc R . . . .
C11 C 0.7051(9) 0.2306(6) 0.3992(4) 0.242(5) Uani 1 1 d D U . . .
H11I H 0.7025 0.2853 0.4084 0.291 Uiso 1 1 calc R . . . .
H11J H 0.7761 0.2311 0.3997 0.291 Uiso 1 1 calc R . . . .
C12 C 0.6455(7) 0.2020(6) 0.3483(4) 0.189(4) Uani 1 1 d D . . . .
H12I H 0.6697 0.1569 0.3362 0.227 Uiso 1 1 calc R . . . .
H12J H 0.6655 0.2423 0.3263 0.227 Uiso 1 1 calc R . . . .
C13 C 0.5414(8) 0.1778(7) 0.3301(5) 0.213(5) Uani 1 1 d D . . . .
H13A H 0.5114 0.2130 0.3497 0.256 Uiso 1 1 calc R . . . .
H13B H 0.5182 0.1246 0.3382 0.256 Uiso 1 1 calc R . . . .
C14 C 0.5004(6) 0.1770(6) 0.2642(4) 0.203(5) Uani 1 1 d D . . . .
H14A H 0.5083 0.1299 0.2444 0.304 Uiso 1 1 calc GR . . . .
H14B H 0.5401 0.2232 0.2542 0.304 Uiso 1 1 calc GR . . . .
H14C H 0.4285 0.1775 0.2550 0.304 Uiso 1 1 calc GR . . . .
C15 C 0.6279(3) -0.0054(3) 0.63034(19) 0.0853(14) Uani 1 1 d . . . . .
H15A H 0.5652 -0.0463 0.6117 0.102 Uiso 1 1 calc R . . . .
H15B H 0.6113 0.0330 0.6551 0.102 Uiso 1 1 calc R . . . .
C16 C 0.7053(4) -0.0391(3) 0.6598(2) 0.1009(17) Uani 1 1 d . . . . .
H16A H 0.6989 -0.0921 0.6412 0.121 Uiso 1 1 calc R . . . .
H16B H 0.6991 -0.0426 0.6971 0.121 Uiso 1 1 calc R . . . .
C17 C 0.8054(3) 0.0146(3) 0.66110(19) 0.0806(13) Uani 1 1 d . . . . .
H17A H 0.8324 0.0525 0.6952 0.097 Uiso 1 1 calc R . . . .
H17B H 0.8560 -0.0152 0.6575 0.097 Uiso 1 1 calc R . . . .
C18 C 0.7804(3) 0.0549(2) 0.6135(2) 0.0715(12) Uani 1 1 d . . . . .
H18A H 0.8040 0.1122 0.6247 0.086 Uiso 1 1 calc R . . . .
H18B H 0.8141 0.0396 0.5858 0.086 Uiso 1 1 calc R . . . .
C19 C 0.0446(2) 0.10572(18) 0.62242(13) 0.0435(7) Uani 1 1 d . . . . .
C20 C 0.0394(2) 0.14852(18) 0.66951(12) 0.0414(7) Uani 1 1 d . . . . .
C21 C 0.0110(2) 0.21804(19) 0.66556(13) 0.0450(7) Uani 1 1 d . . . . .
H21 H 0.0059 0.2476 0.6972 0.054 Uiso 1 1 calc R . . . .
C22 C -0.0103(2) 0.2454(2) 0.61651(14) 0.0476(8) Uani 1 1 d . . . . .
C23 C -0.0040(2) 0.20262(19) 0.56949(13) 0.0455(8) Uani 1 1 d . . . . .
C24 C 0.0232(2) 0.13264(19) 0.57331(13) 0.0450(7) Uani 1 1 d . . . . .
H24 H 0.0272 0.1026 0.5416 0.054 Uiso 1 1 calc R . . . .
C25 C 0.0930(3) -0.0036(2) 0.58377(16) 0.0660(11) Uani 1 1 d . . . . .
H25A H 0.0317 -0.0209 0.5534 0.099 Uiso 1 1 calc GR . . . .
H25B H 0.1167 -0.0490 0.5946 0.099 Uiso 1 1 calc GR . . . .
H25C H 0.1462 0.0317 0.5727 0.099 Uiso 1 1 calc GR . . . .
C26 C -0.0386(5) 0.3588(3) 0.6540(2) 0.1063(18) Uani 1 1 d . . . . .
H26A H -0.0951 0.3338 0.6679 0.159 Uiso 1 1 calc GR . . . .
H26B H -0.0473 0.4095 0.6448 0.159 Uiso 1 1 calc GR . . . .
H26C H 0.0256 0.3666 0.6819 0.159 Uiso 1 1 calc GR . . . .
C27 C -0.0253(3) 0.2322(2) 0.51552(13) 0.0519(8) Uani 1 1 d . . . . .
H27A H -0.0511 0.1871 0.4857 0.062 Uiso 1 1 calc R . . . .
H27B H -0.0788 0.2607 0.5138 0.062 Uiso 1 1 calc R . . . .
C28 C 0.0686(2) 0.28564(19) 0.50753(12) 0.0443(7) Uani 1 1 d . . . . .
C29 C 0.1353(2) 0.25619(18) 0.48456(12) 0.0450(8) Uani 1 1 d . . . . .
C30 C 0.2216(3) 0.30669(19) 0.47821(12) 0.0454(8) Uani 1 1 d . . . . .
H30 H 0.2665 0.2858 0.4621 0.055 Uiso 1 1 calc R . . . .
C31 C 0.2439(3) 0.38655(19) 0.49471(12) 0.0460(8) Uani 1 1 d . . . . .
C32 C 0.1769(3) 0.41561(19) 0.51793(12) 0.0478(8) Uani 1 1 d . . . . .
C33 C 0.0903(3) 0.3658(2) 0.52366(12) 0.0477(8) Uani 1 1 d . . . . .
H33 H 0.0447 0.3869 0.5390 0.057 Uiso 1 1 calc R . . . .
C34 C 0.1815(3) 0.1426(2) 0.45161(17) 0.0640(10) Uani 1 1 d . . . . .
H34A H 0.1952 0.1636 0.4196 0.096 Uiso 1 1 calc GR . . . .
H34B H 0.1541 0.0859 0.4424 0.096 Uiso 1 1 calc GR . . . .
H34C H 0.2447 0.1547 0.4808 0.096 Uiso 1 1 calc GR . . . .
C35 C 0.1433(4) 0.5271(3) 0.5642(2) 0.0786(12) Uani 1 1 d . . . . .
H35A H 0.0729 0.5165 0.5422 0.118 Uiso 1 1 calc GR . . . .
H35B H 0.1717 0.5836 0.5748 0.118 Uiso 1 1 calc GR . . . .
H35C H 0.1452 0.5027 0.5968 0.118 Uiso 1 1 calc GR . . . .
C36 C 0.3408(3) 0.4394(2) 0.48914(13) 0.0535(9) Uani 1 1 d . . . . .
H36A H 0.3582 0.4174 0.4567 0.064 Uiso 1 1 calc R . . . .
H36B H 0.3296 0.4914 0.4838 0.064 Uiso 1 1 calc R . . . .
C37 C 0.4280(3) 0.44813(18) 0.53860(13) 0.0476(8) Uani 1 1 d . . . . .
C38 C 0.4981(3) 0.40373(18) 0.54032(14) 0.0514(9) Uani 1 1 d . . . . .
C39 C 0.5760(3) 0.41107(19) 0.58723(15) 0.0526(8) Uani 1 1 d . . . . .
H39 H 0.6237 0.3805 0.5874 0.063 Uiso 1 1 calc R . . . .
C40 C 0.5854(2) 0.46219(18) 0.63370(14) 0.0482(8) Uani 1 1 d . . . . .
C41 C 0.5147(2) 0.50648(18) 0.63160(13) 0.0472(8) Uani 1 1 d . . . . .
C42 C 0.4385(2) 0.49972(18) 0.58468(13) 0.0466(8) Uani 1 1 d . . . . .
H42 H 0.3921 0.5315 0.5841 0.056 Uiso 1 1 calc R . . . .
C43 C 0.5629(4) 0.3167(3) 0.49028(19) 0.0846(14) Uani 1 1 d . . . . .
H43A H 0.6260 0.3569 0.4948 0.127 Uiso 1 1 calc GR . . . .
H43B H 0.5453 0.2838 0.4547 0.127 Uiso 1 1 calc GR . . . .
H43C H 0.5725 0.2844 0.5189 0.127 Uiso 1 1 calc GR . . . .
C44 C 0.4464(4) 0.5946(3) 0.6782(2) 0.0978(18) Uani 1 1 d . . . . .
H44A H 0.4491 0.6329 0.6533 0.147 Uiso 1 1 calc GR . . . .
H44B H 0.4552 0.6212 0.7149 0.147 Uiso 1 1 calc GR . . . .
H44C H 0.3805 0.5560 0.6661 0.147 Uiso 1 1 calc GR . . . .
C45 C 0.6664(3) 0.4660(2) 0.68533(15) 0.0560(9) Uani 1 1 d . . . . .
H45A H 0.6886 0.5200 0.7055 0.067 Uiso 1 1 calc R . . . .
H45B H 0.7259 0.4528 0.6760 0.067 Uiso 1 1 calc R . . . .
C46 C 0.6280(2) 0.41028(19) 0.72135(14) 0.0511(8) Uani 1 1 d . . . . .
C47 C 0.6359(3) 0.3336(2) 0.71583(15) 0.0519(8) Uani 1 1 d . . . . .
C48 C 0.5975(3) 0.2829(2) 0.74757(15) 0.0549(9) Uani 1 1 d . . . . .
H48 H 0.6046 0.2309 0.7436 0.066 Uiso 1 1 calc R . . . .
C49 C 0.5487(3) 0.3060(2) 0.78525(14) 0.0514(8) Uani 1 1 d . . . . .
C50 C 0.5405(3) 0.3824(2) 0.79064(14) 0.0534(9) Uani 1 1 d . . . . .
C51 C 0.5805(3) 0.4335(2) 0.75926(14) 0.0524(8) Uani 1 1 d . . . . .
H51 H 0.5751 0.4859 0.7639 0.063 Uiso 1 1 calc R . . . .
C52 C 0.6874(4) 0.2337(3) 0.6674(2) 0.0809(13) Uani 1 1 d . . . . .
H52A H 0.7293 0.2210 0.7000 0.121 Uiso 1 1 calc GR . . . .
H52B H 0.7170 0.2258 0.6370 0.121 Uiso 1 1 calc GR . . . .
H52C H 0.6185 0.1998 0.6586 0.121 Uiso 1 1 calc GR . . . .
C53 C 0.4564(4) 0.4691(2) 0.8274(2) 0.0883(15) Uani 1 1 d . . . . .
H53A H 0.5131 0.5159 0.8360 0.132 Uiso 1 1 calc GR . . . .
H53B H 0.4164 0.4714 0.8537 0.132 Uiso 1 1 calc GR . . . .
H53C H 0.4132 0.4664 0.7908 0.132 Uiso 1 1 calc GR . . . .
C54 C 0.5042(3) 0.2492(2) 0.81856(14) 0.0561(9) Uani 1 1 d . . . . .
H54A H 0.5390 0.2064 0.8203 0.067 Uiso 1 1 calc R . . . .
H54B H 0.5174 0.2764 0.8560 0.067 Uiso 1 1 calc R . . . .
C55 C 0.3915(3) 0.21473(19) 0.79574(13) 0.0473(8) Uani 1 1 d . . . . .
C56 C 0.3524(3) 0.14526(19) 0.75824(13) 0.0470(8) Uani 1 1 d . . . . .
C57 C 0.2500(3) 0.11502(18) 0.73758(13) 0.0450(7) Uani 1 1 d . . . . .
H57 H 0.2258 0.0671 0.7131 0.054 Uiso 1 1 calc R . . . .
C58 C 0.1807(3) 0.15259(17) 0.75146(12) 0.0420(7) Uani 1 1 d . . . . .
C59 C 0.2184(3) 0.22192(18) 0.78832(12) 0.0437(7) Uani 1 1 d . . . . .
C60 C 0.3218(3) 0.25141(19) 0.81046(12) 0.0470(8) Uani 1 1 d . . . . .
H60 H 0.3458 0.2979 0.8364 0.056 Uiso 1 1 calc R . . . .
C61 C 0.3888(3) 0.0434(2) 0.70390(17) 0.0669(11) Uani 1 1 d . . . . .
H61A H 0.3454 0.0024 0.7169 0.100 Uiso 1 1 calc GR . . . .
H61B H 0.4466 0.0254 0.6971 0.100 Uiso 1 1 calc GR . . . .
H61C H 0.3495 0.0553 0.6702 0.100 Uiso 1 1 calc GR . . . .
C62 C 0.1822(4) 0.3337(2) 0.8320(2) 0.0771(12) Uani 1 1 d . . . . .
H62A H 0.2249 0.3313 0.8677 0.116 Uiso 1 1 calc GR . . . .
H62B H 0.1241 0.3534 0.8365 0.116 Uiso 1 1 calc GR . . . .
H62C H 0.2221 0.3688 0.8135 0.116 Uiso 1 1 calc GR . . . .
C63 C 0.0679(2) 0.12189(19) 0.72394(12) 0.0449(7) Uani 1 1 d . . . . .
H63A H 0.0496 0.0641 0.7187 0.054 Uiso 1 1 calc R . . . .
H63B H 0.0287 0.1405 0.7476 0.054 Uiso 1 1 calc R . . . .
C64 C 0.4181(3) 0.9062(2) 0.96179(17) 0.0577(9) Uani 0.9677(17) 1 d . . P A 2
H64A H 0.440(3) 0.899(2) 0.9265(18) 0.075(13) Uiso 0.9677(17) 1 d . . P . .
H64B H 0.432(4) 0.866(3) 0.9820(19) 0.089(15) Uiso 0.9677(17) 1 d . . P . .
C65 C 0.3026(3) 0.8881(2) 0.94645(15) 0.0542(9) Uani 0.9677(17) 1 d . . P A 2
H65A H 0.2810 0.8938 0.9803 0.065 Uiso 0.9677(17) 1 calc R . P A 2
H65B H 0.2818 0.9283 0.9255 0.065 Uiso 0.9677(17) 1 calc R . P A 2
C66 C 0.2447(3) 0.8088(2) 0.91390(14) 0.0502(8) Uani 0.9677(17) 1 d . . P A 2
H66A H 0.2566 0.7686 0.9369 0.060 Uiso 0.9677(17) 1 calc R . P A 2
H66B H 0.2726 0.7996 0.8826 0.060 Uiso 0.9677(17) 1 calc R . P A 2
C67 C 0.1312(3) 0.7982(2) 0.89292(17) 0.0577(9) Uani 0.9677(17) 1 d . . P A 2
H67A H 0.1025 0.8038 0.9243 0.069 Uiso 0.9677(17) 1 calc R . P A 2
H67B H 0.1192 0.8405 0.8720 0.069 Uiso 0.9677(17) 1 calc R . P A 2
C68 C 0.0747(3) 0.7208(2) 0.85744(14) 0.0478(8) Uani 0.9677(17) 1 d . . P A 2
H68A H 0.1101 0.7113 0.8293 0.057 Uiso 0.9677(17) 1 calc R . P A 2
H68B H 0.0772 0.6789 0.8799 0.057 Uiso 0.9677(17) 1 calc R . P A 2
C69 C -0.0339(3) 0.7157(3) 0.83012(19) 0.0689(11) Uani 0.9677(17) 1 d . . P A 2
H69A H -0.0362 0.7573 0.8074 0.083 Uiso 0.9677(17) 1 calc R . P A 2
H69B H -0.0689 0.7259 0.8583 0.083 Uiso 0.9677(17) 1 calc R . P A 2
C70 C -0.0912(3) 0.6390(3) 0.79524(19) 0.0774(13) Uani 0.9677(17) 1 d . . P A 2
H70A H -0.0583 0.6286 0.7666 0.116 Uiso 0.9677(17) 1 calc GR . P A 2
H70B H -0.1612 0.6407 0.7788 0.116 Uiso 0.9677(17) 1 calc GR . P A 2
H70C H -0.0917 0.5974 0.8175 0.116 Uiso 0.9677(17) 1 calc GR . P A 2
C71 C 0.5489(4) 1.0617(3) 0.88742(19) 0.0780(12) Uani 1 1 d . . . . .
H71A H 0.4922 1.0642 0.8568 0.094 Uiso 1 1 calc R . . . .
H71B H 0.5940 1.1151 0.8991 0.094 Uiso 1 1 calc R . . . .
C72 C 0.6052(5) 1.0135(4) 0.8668(2) 0.1018(17) Uani 1 1 d . . . . .
H72A H 0.5610 0.9599 0.8549 0.122 Uiso 1 1 calc R . . . .
H72B H 0.6633 1.0115 0.8969 0.122 Uiso 1 1 calc R . . . .
C73 C 0.6470(4) 1.0393(3) 0.8188(2) 0.0894(14) Uani 1 1 d . . . . .
H73A H 0.6739 0.9974 0.8039 0.107 Uiso 1 1 calc R . . . .
H73B H 0.5905 1.0461 0.7897 0.107 Uiso 1 1 calc R . . . .
C74 C 0.7312(4) 1.1152(4) 0.8351(2) 0.1009(16) Uani 1 1 d . . . . .
H74A H 0.7002 1.1592 0.8406 0.121 Uiso 1 1 calc R . . . .
H74B H 0.7780 1.1135 0.8703 0.121 Uiso 1 1 calc R . . . .
C75 C 0.7905(5) 1.1305(3) 0.7955(3) 0.1079(18) Uani 1 1 d . . . . .
H75A H 0.7423 1.1188 0.7589 0.129 Uiso 1 1 calc R . . . .
H75B H 0.8335 1.0932 0.7967 0.129 Uiso 1 1 calc R . . . .
C76 C 0.8571(6) 1.2103(5) 0.8019(3) 0.145(3) Uani 1 1 d D . . . .
H76A H 0.8901 1.2126 0.7718 0.174 Uiso 1 1 calc R . . . .
H76B H 0.8143 1.2479 0.7986 0.174 Uiso 1 1 calc R . . . .
C77 C 0.9336(6) 1.2339(6) 0.8517(3) 0.184(4) Uani 1 1 d D . . . .
H77A H 0.9026 1.2260 0.8818 0.276 Uiso 1 1 calc GR . . . .
H77B H 0.9675 1.2893 0.8552 0.276 Uiso 1 1 calc GR . . . .
H77C H 0.9834 1.2029 0.8527 0.276 Uiso 1 1 calc GR . . . .
C78 C 0.3251(4) 1.0956(3) 0.99118(17) 0.0740(12) Uani 1 1 d . . . . .
H78A H 0.3654 1.0816 1.0242 0.089 Uiso 1 1 calc R . . C 2
H78B H 0.2536 1.0651 0.9834 0.089 Uiso 1 1 calc R . . C 2
C79 C 0.3321(4) 1.1803(3) 0.9980(2) 0.0858(14) Uani 1 1 d . . . . .
H79A H 0.4012 1.2108 1.0187 0.103 Uiso 1 1 calc R . . . .
H79B H 0.2822 1.1931 1.0167 0.103 Uiso 1 1 calc R . . . .
C80 C 0.3081(4) 1.1954(3) 0.9408(2) 0.0888(14) Uani 1 1 d . . . . .
H80A H 0.3398 1.2501 0.9387 0.107 Uiso 1 1 calc R . . . .
H80B H 0.2338 1.1843 0.9249 0.107 Uiso 1 1 calc R . . . .
C81 C 0.3529(4) 1.1399(3) 0.91284(17) 0.0714(11) Uani 1 1 d . . . . .
H81A H 0.3071 1.1159 0.8765 0.086 Uiso 1 1 calc R . . . .
H81B H 0.4194 1.1675 0.9084 0.086 Uiso 1 1 calc R . . . .
C82 C 0.1268(2) 0.62308(17) 0.98579(12) 0.0416(7) Uani 1 1 d . . . . .
C83 C 0.0849(2) 0.55241(17) 0.95030(12) 0.0395(7) Uani 1 1 d . . . . .
C84 C -0.0203(2) 0.52413(17) 0.93479(12) 0.0406(7) Uani 1 1 d . . . . .
H84 H -0.0500 0.4756 0.9113 0.049 Uiso 1 1 calc R . . . .
C85 C -0.0824(2) 0.56475(17) 0.95269(12) 0.0415(7) Uani 1 1 d . . . . .
C86 C -0.0407(3) 0.63511(17) 0.98788(12) 0.0416(7) Uani 1 1 d . . . . .
C87 C 0.0641(3) 0.66316(18) 1.00417(12) 0.0433(7) Uani 1 1 d . . . . .
H87 H 0.0936 0.7110 1.0285 0.052 Uiso 1 1 calc R . . . .
C88 C 0.2765(3) 0.7180(2) 1.03992(16) 0.0649(10) Uani 1 1 d . . . . .
H88A H 0.2521 0.7616 1.0261 0.097 Uiso 1 1 calc GR . . . .
H88B H 0.3507 0.7301 1.0472 0.097 Uiso 1 1 calc GR . . . .
H88C H 0.2574 0.7097 1.0736 0.097 Uiso 1 1 calc GR . . . .
C89 C -0.2316(3) 0.4724(2) 0.89711(15) 0.0621(10) Uani 1 1 d . . . . .
H89A H -0.2083 0.4822 0.8648 0.093 Uiso 1 1 calc GR . . . .
H89B H -0.3058 0.4624 0.8880 0.093 Uiso 1 1 calc GR . . . .
H89C H -0.2113 0.4268 0.9101 0.093 Uiso 1 1 calc GR . . . .
C90 C -0.1086(3) 0.68222(19) 1.00612(13) 0.0477(8) Uani 1 1 d . . . . .
H90A H -0.1714 0.6463 1.0090 0.057 Uiso 1 1 calc R . . . .
H90B H -0.0730 0.7132 1.0424 0.057 Uiso 1 1 calc R . . . .
C91 C -0.1361(2) 0.73640(18) 0.96639(12) 0.0411(7) Uani 1 1 d . . . . .
C92 C -0.0791(2) 0.81280(18) 0.97351(12) 0.0430(7) Uani 1 1 d . . . . .
C93 C -0.1053(2) 0.86160(17) 0.93647(12) 0.0415(7) Uani 1 1 d . . . . .
H93 H -0.0666 0.9142 0.9426 0.050 Uiso 1 1 calc R . . . .
C94 C -0.1868(2) 0.83484(17) 0.89093(12) 0.0378(7) Uani 1 1 d . . . . .
C95 C -0.2416(2) 0.75742(18) 0.88292(13) 0.0430(7) Uani 1 1 d . . . . .
C96 C -0.2172(2) 0.70969(18) 0.92088(13) 0.0431(7) Uani 1 1 d . . . . .
H96 H -0.2572 0.6575 0.9154 0.052 Uiso 1 1 calc R . . . .
C97 C 0.0659(3) 0.9123(2) 1.02501(17) 0.0730(12) Uani 1 1 d . . . . .
H97A H 0.0908 0.9183 0.9927 0.110 Uiso 1 1 calc GR . . . .
H97B H 0.1237 0.9208 1.0570 0.110 Uiso 1 1 calc GR . . . .
H97C H 0.0267 0.9505 1.0296 0.110 Uiso 1 1 calc GR . . . .
C98 C -0.3588(4) 0.6514(2) 0.8197(2) 0.0852(14) Uani 1 1 d . . . . .
H98A H -0.3023 0.6271 0.8206 0.128 Uiso 1 1 calc GR . . . .
H98B H -0.4033 0.6409 0.7827 0.128 Uiso 1 1 calc GR . . . .
H98C H -0.3976 0.6297 0.8442 0.128 Uiso 1 1 calc GR . . . .
C99 C -0.2131(2) 0.88794(18) 0.85012(13) 0.0432(7) Uani 1 1 d . . . . .
H99A H -0.2874 0.8730 0.8335 0.052 Uiso 1 1 calc R . . . .
H99B H -0.1943 0.9424 0.8692 0.052 Uiso 1 1 calc R . . . .
C100 C -0.1592(2) 0.88390(17) 0.80583(12) 0.0396(7) Uani 1 1 d . . . . .
C101 C -0.0630(2) 0.93262(17) 0.81190(12) 0.0423(7) Uani 1 1 d . . . . .
C102 C -0.0123(3) 0.92584(18) 0.77235(13) 0.0448(7) Uani 1 1 d . . . . .
H102 H 0.0533 0.9594 0.7774 0.054 Uiso 1 1 calc R . . . .
C103 C -0.0550(2) 0.87125(18) 0.72553(12) 0.0415(7) Uani 1 1 d . . . . .
C104 C -0.1516(2) 0.82333(18) 0.71902(12) 0.0430(7) Uani 1 1 d . . . . .
C105 C -0.2024(2) 0.83029(18) 0.75832(12) 0.0426(7) Uani 1 1 d . . . . .
H105 H -0.2687 0.7976 0.7528 0.051 Uiso 1 1 calc R . . . .
C106 C 0.0726(3) 1.0371(3) 0.86663(18) 0.0780(13) Uani 1 1 d . . . . .
H10A H 0.1229 1.0069 0.8655 0.117 Uiso 1 1 calc GR . . . .
H10B H 0.0922 1.0713 0.9018 0.117 Uiso 1 1 calc GR . . . .
H10C H 0.0695 1.0689 0.8375 0.117 Uiso 1 1 calc GR . . . .
C107 C -0.2842(3) 0.7146(3) 0.66573(16) 0.0761(13) Uani 1 1 d . . . . .
H10D H -0.2770 0.6860 0.6965 0.114 Uiso 1 1 calc GR . . . .
H10E H -0.3005 0.6780 0.6319 0.114 Uiso 1 1 calc GR . . . .
H10F H -0.3389 0.7408 0.6650 0.114 Uiso 1 1 calc GR . . . .
C108 C 0.0050(3) 0.8614(2) 0.68445(13) 0.0488(8) Uani 1 1 d . . . . .
H10G H -0.0419 0.8471 0.6475 0.059 Uiso 1 1 calc R . . . .
H10H H 0.0541 0.9116 0.6860 0.059 Uiso 1 1 calc R . . . .
C109 C 0.0617(3) 0.79912(19) 0.69514(12) 0.0452(7) Uani 1 1 d . . . . .
C110 C 0.1569(3) 0.8162(2) 0.73258(13) 0.0484(8) Uani 1 1 d . . . . .
C111 C 0.2061(3) 0.7580(2) 0.74360(13) 0.0506(8) Uani 1 1 d . . . . .
H111 H 0.2707 0.7706 0.7693 0.061 Uiso 1 1 calc R . . . .
C112 C 0.1629(3) 0.6815(2) 0.71789(13) 0.0510(8) Uani 1 1 d . . . . .
C113 C 0.0677(3) 0.6642(2) 0.68069(12) 0.0509(8) Uani 1 1 d . . . . .
C114 C 0.0185(3) 0.7226(2) 0.66945(13) 0.0482(8) Uani 1 1 d . . . . .
H114 H -0.0460 0.7100 0.6436 0.058 Uiso 1 1 calc R . . . .
C115 C 0.2865(4) 0.9153(3) 0.79736(17) 0.0825(13) Uani 1 1 d . . . . .
H11A H 0.2762 0.8879 0.8276 0.124 Uiso 1 1 calc GR . . . .
H11B H 0.3045 0.9718 0.8096 0.124 Uiso 1 1 calc GR . . . .
H11C H 0.3415 0.9010 0.7845 0.124 Uiso 1 1 calc GR . . . .
C116 C -0.0683(4) 0.5695(3) 0.61804(19) 0.0876(15) Uani 1 1 d . . . . .
H11D H -0.1197 0.5807 0.6356 0.131 Uiso 1 1 calc GR . . . .
H11E H -0.0875 0.5142 0.6022 0.131 Uiso 1 1 calc GR . . . .
H11F H -0.0637 0.6015 0.5894 0.131 Uiso 1 1 calc GR . . . .
C117 C 0.2180(3) 0.6181(2) 0.73022(14) 0.0573(9) Uani 1 1 d . . . . .
H11G H 0.1920 0.5745 0.6993 0.069 Uiso 1 1 calc R . . . .
H11H H 0.2914 0.6393 0.7341 0.069 Uiso 1 1 calc R . . . .
C118 C 0.2047(3) 0.5870(2) 0.78152(13) 0.0479(8) Uani 1 1 d . . . . .
C119 C 0.2783(3) 0.6128(2) 0.83092(13) 0.0462(7) Uani 1 1 d . . . . .
C120 C 0.2608(2) 0.58564(19) 0.87760(12) 0.0439(7) Uani 1 1 d . . . . .
H120 H 0.3118 0.6035 0.9110 0.053 Uiso 1 1 calc R . . . .
C121 C 0.1709(2) 0.53330(17) 0.87642(12) 0.0410(7) Uani 1 1 d . . . . .
C122 C 0.0976(3) 0.50727(18) 0.82669(13) 0.0459(7) Uani 1 1 d . . . . .
C123 C 0.1157(3) 0.5334(2) 0.78033(13) 0.0513(8) Uani 1 1 d . . . . .
H123 H 0.0658 0.5141 0.7467 0.062 Uiso 1 1 calc R . . . .
C124 C 0.4401(3) 0.6956(3) 0.87974(17) 0.0692(11) Uani 1 1 d . . . . .
H12A H 0.4109 0.7231 0.9044 0.104 Uiso 1 1 calc GR . . . .
H12B H 0.4985 0.7319 0.8736 0.104 Uiso 1 1 calc GR . . . .
H12C H 0.4621 0.6525 0.8958 0.104 Uiso 1 1 calc GR . . . .
C125 C -0.0723(4) 0.4298(3) 0.78062(19) 0.0965(16) Uani 1 1 d . . . . .
H12D H -0.0948 0.4752 0.7690 0.145 Uiso 1 1 calc GR . . . .
H12E H -0.1286 0.3931 0.7884 0.145 Uiso 1 1 calc GR . . . .
H12F H -0.0503 0.4040 0.7517 0.145 Uiso 1 1 calc GR . . . .
C126 C 0.1508(3) 0.50798(18) 0.92826(13) 0.0453(7) Uani 1 1 d . . . . .
H12G H 0.1170 0.4515 0.9211 0.054 Uiso 1 1 calc R . . . .
H12H H 0.2164 0.5163 0.9559 0.054 Uiso 1 1 calc R . . . .
Mg2 Mg 0.48612(10) 1.03149(8) 0.95311(5) 0.0631(3) Uani 1 1 d . . . . .
O1 O 0.67283(18) 0.03187(19) 0.59185(12) 0.0774(9) Uani 1 1 d . . . . .
O2 O 0.0705(2) 0.03629(13) 0.62829(9) 0.0556(6) Uani 1 1 d . . . . .
O3 O -0.0373(2) 0.31409(16) 0.61043(11) 0.0677(7) Uani 1 1 d . . . . .
O4 O 0.11007(19) 0.17658(13) 0.46903(9) 0.0567(6) Uani 1 1 d . . . . .
O5 O 0.2015(2) 0.49618(14) 0.53354(10) 0.0630(7) Uani 1 1 d . . . . .
O6 O 0.4837(2) 0.35271(15) 0.49373(11) 0.0701(8) Uani 1 1 d . . . . .
O7 O 0.52481(19) 0.55655(14) 0.67840(10) 0.0599(6) Uani 1 1 d . . . . .
O8 O 0.6839(2) 0.31303(15) 0.67709(12) 0.0671(7) Uani 1 1 d . . . . .
O9 O 0.4942(2) 0.40336(16) 0.82970(11) 0.0683(7) Uani 1 1 d . . . . .
O10 O 0.42501(19) 0.11192(15) 0.74394(10) 0.0609(6) Uani 1 1 d . . . . .
O11 O 0.14664(19) 0.25780(14) 0.80053(10) 0.0592(6) Uani 1 1 d . . . . .
O12 O 0.3653(2) 1.08149(16) 0.94652(11) 0.0662(7) Uani 1 1 d . . . . .
O13 O 0.23184(17) 0.64857(13) 1.00032(9) 0.0521(6) Uani 1 1 d . . . . .
O14 O -0.18738(17) 0.53850(13) 0.93829(9) 0.0508(6) Uani 1 1 d . . . . .
O15 O 0.0031(2) 0.83610(13) 1.01871(9) 0.0615(7) Uani 1 1 d . . . . .
O16 O -0.32037(18) 0.73281(14) 0.83639(10) 0.0618(7) Uani 1 1 d . . . . .
O17 O -0.02342(19) 0.98581(13) 0.85953(9) 0.0559(6) Uani 1 1 d . . . . .
O18 O -0.19204(19) 0.77076(14) 0.67119(9) 0.0560(6) Uani 1 1 d . . . . .
O19 O 0.19742(19) 0.89432(15) 0.75527(11) 0.0639(7) Uani 1 1 d . . . . .
O20 O 0.0264(2) 0.58699(15) 0.65674(10) 0.0643(7) Uani 1 1 d . . . . .
O21 O 0.36624(19) 0.66569(16) 0.82994(10) 0.0638(7) Uani 1 1 d . . . . .
O22 O 0.0099(2) 0.45431(14) 0.82808(10) 0.0628(7) Uani 1 1 d . . . . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'
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
C78 Br1 Br1 120.6(8) 2_677 2_677
Mg2 Br1 Br1 54.3(5) . 2_677
Mg2 Br1 Br1 36.5(4) 2_677 2_677
Mg2 Br1 C78 84.2(5) 2_677 2_677
Mg2 Br1 C78 174.4(8) . 2_677
Mg2 Br1 Mg2 90.8(5) . 2_677
C2 C1 Mg1 136.2(3) . .
C2 C1 Mg1 101.6(2) . 2_656
C2 C1 H1A 103(3) . .
C2 C1 H1B 102(3) . .
Mg1 C1 Mg1 73.40(13) 2_656 .
Mg1 C1 H1A 73(3) . .
Mg1 C1 H1A 146(3) 2_656 .
Mg1 C1 H1B 122(3) . .
Mg1 C1 H1B 93(3) 2_656 .
H1A C1 H1B 104(4) . .
C1 C2 H2A 107.9 . .
C1 C2 H2B 107.9 . .
H2A C2 H2B 107.2 . .
C3 C2 C1 117.8(3) . .
C3 C2 H2A 107.9 . .
C3 C2 H2B 107.9 . .
C2 C3 H3A 108.2 . .
C2 C3 H3B 108.2 . .
C2 C3 C4 116.3(3) . .
H3A C3 H3B 107.4 . .
C4 C3 H3A 108.2 . .
C4 C3 H3B 108.2 . .
C3 C4 H4A 108.1 . .
C3 C4 H4B 108.1 . .
H4A C4 H4B 107.3 . .
C5 C4 C3 116.8(3) . .
C5 C4 H4A 108.1 . .
C5 C4 H4B 108.1 . .
C4 C5 H5A 108.2 . .
C4 C5 H5B 108.2 . .
C4 C5 C6 116.2(3) . .
H5A C5 H5B 107.4 . .
C6 C5 H5A 108.2 . .
C6 C5 H5B 108.2 . .
C5 C6 H6A 108.4 . .
C5 C6 H6B 108.4 . .
C5 C6 C7 115.5(3) . .
H6A C6 H6B 107.5 . .
C7 C6 H6A 108.4 . .
C7 C6 H6B 108.4 . .
C6 C7 H7A 109.5 . .
C6 C7 H7B 109.5 . .
C6 C7 H7C 109.5 . .
H7A C7 H7B 109.5 . .
H7A C7 H7C 109.5 . .
H7B C7 H7C 109.5 . .
C1 Mg1 C1 106.60(13) 2_656 .
C1 Mg1 Mg1 53.06(11) . 2_656
C1 Mg1 Mg1 53.55(11) 2_656 2_656
C1 Mg1 H1A 25.6(15) . .
C1 Mg1 H1A 132.2(15) 2_656 .
Mg1 Mg1 H1A 78.7(15) 2_656 .
C8 Mg1 C1 121.2(2) . .
C8 Mg1 C1 119.0(2) . 2_656
C8 Mg1 Mg1 147.07(19) . 2_656
C8 Mg1 H1A 100.3(15) . .
O1 Mg1 C1 103.33(14) . 2_656
O1 Mg1 C1 102.64(15) . .
O1 Mg1 Mg1 112.08(10) . 2_656
O1 Mg1 H1A 94.0(14) . .
O1 Mg1 C8 100.84(19) . .
Mg1 C8 H8A 107.3 . .
Mg1 C8 H8B 107.3 . .
H8A C8 H8B 106.9 . .
C9 C8 Mg1 120.1(5) . .
C9 C8 H8A 107.3 . .
C9 C8 H8B 107.3 . .
C8 C9 H9A 111.0 . .
C8 C9 H9B 111.0 . .
C8 C9 C10 103.6(6) . .
H9A C9 H9B 109.0 . .
C10 C9 H9A 111.0 . .
C10 C9 H9B 111.0 . .
C9 C10 H10I 111.1 . .
C9 C10 H10J 111.1 . .
H10I C10 H10J 109.1 . .
C11 C10 C9 103.2(7) . .
C11 C10 H10I 111.1 . .
C11 C10 H10J 111.1 . .
C10 C11 H11I 108.5 . .
C10 C11 H11J 108.5 . .
H11I C11 H11J 107.5 . .
C12 C11 C10 115.2(9) . .
C12 C11 H11I 108.5 . .
C12 C11 H11J 108.5 . .
C11 C12 H12I 104.9 . .
C11 C12 H12J 104.9 . .
C11 C12 C13 129.4(10) . .
H12I C12 H12J 105.8 . .
C13 C12 H12I 104.9 . .
C13 C12 H12J 104.9 . .
C12 C13 H13A 109.2 . .
C12 C13 H13B 109.2 . .
C12 C13 C14 112.1(8) . .
H13A C13 H13B 107.9 . .
C14 C13 H13A 109.2 . .
C14 C13 H13B 109.2 . .
C13 C14 H14A 109.5 . .
C13 C14 H14B 109.5 . .
C13 C14 H14C 109.5 . .
H14A C14 H14B 109.5 . .
H14A C14 H14C 109.5 . .
H14B C14 H14C 109.5 . .
H15A C15 H15B 108.9 . .
C16 C15 H15A 110.9 . .
C16 C15 H15B 110.9 . .
O1 C15 H15A 110.9 . .
O1 C15 H15B 110.9 . .
O1 C15 C16 104.2(4) . .
C15 C16 H16A 110.6 . .
C15 C16 H16B 110.6 . .
C15 C16 C17 105.9(4) . .
H16A C16 H16B 108.7 . .
C17 C16 H16A 110.6 . .
C17 C16 H16B 110.6 . .
C16 C17 H17A 111.0 . .
C16 C17 H17B 111.0 . .
H17A C17 H17B 109.0 . .
C18 C17 C16 103.7(3) . .
C18 C17 H17A 111.0 . .
C18 C17 H17B 111.0 . .
C17 C18 H18A 110.3 . .
C17 C18 H18B 110.3 . .
H18A C18 H18B 108.5 . .
O1 C18 C17 107.2(3) . .
O1 C18 H18A 110.3 . .
O1 C18 H18B 110.3 . .
C24 C19 C20 120.6(3) . .
O2 C19 C20 115.7(3) . .
O2 C19 C24 123.6(3) . .
C19 C20 C63 121.1(3) . .
C21 C20 C19 118.1(3) . .
C21 C20 C63 120.7(3) . .
C20 C21 H21 119.2 . .
C22 C21 C20 121.6(3) . .
C22 C21 H21 119.2 . .
C21 C22 C23 120.2(3) . .
O3 C22 C21 124.0(3) . .
O3 C22 C23 115.9(3) . .
C22 C23 C27 121.0(3) . .
C24 C23 C22 118.3(3) . .
C24 C23 C27 120.7(3) . .
C19 C24 C23 121.3(3) . .
C19 C24 H24 119.3 . .
C23 C24 H24 119.3 . .
H25A C25 H25B 109.5 . .
H25A C25 H25C 109.5 . .
H25B C25 H25C 109.5 . .
O2 C25 H25A 109.5 . .
O2 C25 H25B 109.5 . .
O2 C25 H25C 109.5 . .
H26A C26 H26B 109.5 . .
H26A C26 H26C 109.5 . .
H26B C26 H26C 109.5 . .
O3 C26 H26A 109.5 . .
O3 C26 H26B 109.5 . .
O3 C26 H26C 109.5 . .
C23 C27 H27A 109.2 . .
C23 C27 H27B 109.2 . .
H27A C27 H27B 107.9 . .
C28 C27 C23 112.1(3) . .
C28 C27 H27A 109.2 . .
C28 C27 H27B 109.2 . .
C29 C28 C27 121.1(3) . .
C29 C28 C33 118.4(3) . .
C33 C28 C27 120.5(3) . .
C28 C29 C30 119.9(3) . .
O4 C29 C28 116.1(3) . .
O4 C29 C30 124.1(3) . .
C29 C30 H30 119.0 . .
C31 C30 C29 121.9(3) . .
C31 C30 H30 119.0 . .
C30 C31 C32 117.9(3) . .
C30 C31 C36 120.4(3) . .
C32 C31 C36 121.7(3) . .
C31 C32 O5 116.1(3) . .
C33 C32 C31 120.4(3) . .
C33 C32 O5 123.4(3) . .
C28 C33 H33 119.2 . .
C32 C33 C28 121.5(3) . .
C32 C33 H33 119.2 . .
H34A C34 H34B 109.5 . .
H34A C34 H34C 109.5 . .
H34B C34 H34C 109.5 . .
O4 C34 H34A 109.5 . .
O4 C34 H34B 109.5 . .
O4 C34 H34C 109.5 . .
H35A C35 H35B 109.5 . .
H35A C35 H35C 109.5 . .
H35B C35 H35C 109.5 . .
O5 C35 H35A 109.5 . .
O5 C35 H35B 109.5 . .
O5 C35 H35C 109.5 . .
C31 C36 H36A 109.3 . .
C31 C36 H36B 109.3 . .
H36A C36 H36B 108.0 . .
C37 C36 C31 111.4(2) . .
C37 C36 H36A 109.3 . .
C37 C36 H36B 109.3 . .
C38 C37 C36 121.9(3) . .
C42 C37 C36 120.4(3) . .
C42 C37 C38 117.7(3) . .
C37 C38 C39 120.7(3) . .
O6 C38 C37 115.5(3) . .
O6 C38 C39 123.8(4) . .
C38 C39 H39 119.3 . .
C40 C39 C38 121.3(3) . .
C40 C39 H39 119.3 . .
C39 C40 C41 117.6(3) . .
C39 C40 C45 120.8(3) . .
C41 C40 C45 121.6(3) . .
C42 C41 C40 120.8(3) . .
C42 C41 O7 122.6(3) . .
O7 C41 C40 116.7(3) . .
C37 C42 C41 121.9(3) . .
C37 C42 H42 119.1 . .
C41 C42 H42 119.1 . .
H43A C43 H43B 109.5 . .
H43A C43 H43C 109.5 . .
H43B C43 H43C 109.5 . .
O6 C43 H43A 109.5 . .
O6 C43 H43B 109.5 . .
O6 C43 H43C 109.5 . .
H44A C44 H44B 109.5 . .
H44A C44 H44C 109.5 . .
H44B C44 H44C 109.5 . .
O7 C44 H44A 109.5 . .
O7 C44 H44B 109.5 . .
O7 C44 H44C 109.5 . .
C40 C45 H45A 109.3 . .
C40 C45 H45B 109.3 . .
C40 C45 C46 111.8(3) . .
H45A C45 H45B 107.9 . .
C46 C45 H45A 109.3 . .
C46 C45 H45B 109.3 . .
C47 C46 C45 121.2(3) . .
C51 C46 C45 120.9(3) . .
C51 C46 C47 117.9(3) . .
C48 C47 C46 120.5(3) . .
C48 C47 O8 123.9(3) . .
O8 C47 C46 115.7(3) . .
C47 C48 H48 119.2 . .
C47 C48 C49 121.6(3) . .
C49 C48 H48 119.2 . .
C48 C49 C54 121.0(3) . .
C50 C49 C48 117.9(3) . .
C50 C49 C54 121.1(3) . .
C49 C50 C51 120.3(4) . .
O9 C50 C49 115.8(3) . .
O9 C50 C51 123.9(3) . .
C46 C51 C50 121.8(3) . .
C46 C51 H51 119.1 . .
C50 C51 H51 119.1 . .
H52A C52 H52B 109.5 . .
H52A C52 H52C 109.5 . .
H52B C52 H52C 109.5 . .
O8 C52 H52A 109.5 . .
O8 C52 H52B 109.5 . .
O8 C52 H52C 109.5 . .
H53A C53 H53B 109.5 . .
H53A C53 H53C 109.5 . .
H53B C53 H53C 109.5 . .
O9 C53 H53A 109.5 . .
O9 C53 H53B 109.5 . .
O9 C53 H53C 109.5 . .
C49 C54 H54A 109.0 . .
C49 C54 H54B 109.0 . .
H54A C54 H54B 107.8 . .
C55 C54 C49 113.0(3) . .
C55 C54 H54A 109.0 . .
C55 C54 H54B 109.0 . .
C56 C55 C54 121.7(3) . .
C60 C55 C54 121.1(3) . .
C60 C55 C56 117.2(3) . .
C57 C56 C55 121.0(3) . .
C57 C56 O10 124.0(3) . .
O10 C56 C55 115.0(3) . .
C56 C57 H57 119.2 . .
C56 C57 C58 121.6(3) . .
C58 C57 H57 119.2 . .
C57 C58 C59 117.9(3) . .
C57 C58 C63 120.6(3) . .
C59 C58 C63 121.4(3) . .
C60 C59 C58 120.6(3) . .
C60 C59 O11 123.5(3) . .
O11 C59 C58 115.9(3) . .
C55 C60 H60 119.2 . .
C59 C60 C55 121.6(3) . .
C59 C60 H60 119.2 . .
H61A C61 H61B 109.5 . .
H61A C61 H61C 109.5 . .
H61B C61 H61C 109.5 . .
O10 C61 H61A 109.5 . .
O10 C61 H61B 109.5 . .
O10 C61 H61C 109.5 . .
H62A C62 H62B 109.5 . .
H62A C62 H62C 109.5 . .
H62B C62 H62C 109.5 . .
O11 C62 H62A 109.5 . .
O11 C62 H62B 109.5 . .
O11 C62 H62C 109.5 . .
C20 C63 C58 111.5(2) . .
C20 C63 H63A 109.3 . .
C20 C63 H63B 109.3 . .
C58 C63 H63A 109.3 . .
C58 C63 H63B 109.3 . .
H63A C63 H63B 108.0 . .
H64A C64 H64B 109(4) . .
C65 C64 H64A 108(2) . .
C65 C64 H64B 103(3) . .
C65 C64 Mg2 110.6(3) . .
C65 C64 Mg2 121.3(3) . 2_677
Mg2 C64 H64A 78(2) . .
Mg2 C64 H64A 129(2) 2_677 .
Mg2 C64 H64B 74(3) 2_677 .
Mg2 C64 H64B 142(3) . .
Mg2 C64 Mg2 73.54(13) . 2_677
C64 C65 H65A 108.0 . .
C64 C65 H65B 108.0 . .
H65A C65 H65B 107.3 . .
C66 C65 C64 117.2(3) . .
C66 C65 H65A 108.0 . .
C66 C65 H65B 108.0 . .
C65 C66 H66A 108.5 . .
C65 C66 H66B 108.5 . .
C65 C66 C67 114.9(3) . .
H66A C66 H66B 107.5 . .
C67 C66 H66A 108.5 . .
C67 C66 H66B 108.5 . .
C66 C67 H67A 108.6 . .
C66 C67 H67B 108.6 . .
H67A C67 H67B 107.6 . .
C68 C67 C66 114.7(3) . .
C68 C67 H67A 108.6 . .
C68 C67 H67B 108.6 . .
C67 C68 H68A 108.7 . .
C67 C68 H68B 108.7 . .
H68A C68 H68B 107.6 . .
C69 C68 C67 114.2(3) . .
C69 C68 H68A 108.7 . .
C69 C68 H68B 108.7 . .
C68 C69 H69A 108.6 . .
C68 C69 H69B 108.6 . .
C68 C69 C70 114.8(4) . .
H69A C69 H69B 107.6 . .
C70 C69 H69A 108.6 . .
C70 C69 H69B 108.6 . .
C69 C70 H70A 109.5 . .
C69 C70 H70B 109.5 . .
C69 C70 H70C 109.5 . .
H70A C70 H70B 109.5 . .
H70A C70 H70C 109.5 . .
H70B C70 H70C 109.5 . .
H71A C71 H71B 107.0 . .
C72 C71 H71A 107.4 . .
C72 C71 H71B 107.4 . .
C72 C71 Mg2 119.6(3) . .
Mg2 C71 H71A 107.4 . .
Mg2 C71 H71B 107.4 . .
C71 C72 H72A 108.3 . .
C71 C72 H72B 108.3 . .
C71 C72 C73 116.1(5) . .
H72A C72 H72B 107.4 . .
C73 C72 H72A 108.3 . .
C73 C72 H72B 108.3 . .
C72 C73 H73A 109.0 . .
C72 C73 H73B 109.0 . .
H73A C73 H73B 107.8 . .
C74 C73 C72 113.0(5) . .
C74 C73 H73A 109.0 . .
C74 C73 H73B 109.0 . .
C73 C74 H74A 108.7 . .
C73 C74 H74B 108.7 . .
H74A C74 H74B 107.6 . .
C75 C74 C73 114.4(5) . .
C75 C74 H74A 108.7 . .
C75 C74 H74B 108.7 . .
C74 C75 H75A 107.9 . .
C74 C75 H75B 107.9 . .
C74 C75 C76 117.6(6) . .
H75A C75 H75B 107.2 . .
C76 C75 H75A 107.9 . .
C76 C75 H75B 107.9 . .
C75 C76 H76A 108.7 . .
C75 C76 H76B 108.7 . .
H76A C76 H76B 107.6 . .
C77 C76 C75 114.4(7) . .
C77 C76 H76A 108.7 . .
C77 C76 H76B 108.7 . .
C76 C77 H77A 109.5 . .
C76 C77 H77B 109.5 . .
C76 C77 H77C 109.5 . .
H77A C77 H77B 109.5 . .
H77A C77 H77C 109.5 . .
H77B C77 H77C 109.5 . .
H78A C78 H78B 108.9 . .
C79 C78 Br1 134.9(5) . 2_677
C79 C78 H78A 110.8 . .
C79 C78 H78B 110.8 . .
O12 C78 Br1 80.0(4) . 2_677
O12 C78 H78A 110.8 . .
O12 C78 H78B 110.8 . .
O12 C78 C79 104.6(3) . .
C78 C79 H79A 111.2 . .
C78 C79 H79B 111.2 . .
C78 C79 C80 102.7(4) . .
H79A C79 H79B 109.1 . .
C80 C79 H79A 111.2 . .
C80 C79 H79B 111.2 . .
C79 C80 H80A 111.1 . .
C79 C80 H80B 111.1 . .
C79 C80 C81 103.1(4) . .
H80A C80 H80B 109.1 . .
C81 C80 H80A 111.1 . .
C81 C80 H80B 111.1 . .
C80 C81 H81A 110.4 . .
C80 C81 H81B 110.4 . .
H81A C81 H81B 108.6 . .
O12 C81 C80 106.5(3) . .
O12 C81 H81A 110.4 . .
O12 C81 H81B 110.4 . .
C87 C82 C83 120.0(3) . .
C87 C82 O13 124.0(3) . .
O13 C82 C83 116.0(3) . .
C82 C83 C126 121.5(3) . .
C84 C83 C82 118.1(3) . .
C84 C83 C126 120.4(3) . .
C83 C84 H84 119.2 . .
C85 C84 C83 121.6(3) . .
C85 C84 H84 119.2 . .
C84 C85 C86 120.3(3) . .
C84 C85 O14 123.4(3) . .
O14 C85 C86 116.4(3) . .
C85 C86 C90 120.8(3) . .
C87 C86 C85 118.5(3) . .
C87 C86 C90 120.7(3) . .
C82 C87 C86 121.5(3) . .
C82 C87 H87 119.3 . .
C86 C87 H87 119.3 . .
H88A C88 H88B 109.5 . .
H88A C88 H88C 109.5 . .
H88B C88 H88C 109.5 . .
O13 C88 H88A 109.5 . .
O13 C88 H88B 109.5 . .
O13 C88 H88C 109.5 . .
H89A C89 H89B 109.5 . .
H89A C89 H89C 109.5 . .
H89B C89 H89C 109.5 . .
O14 C89 H89A 109.5 . .
O14 C89 H89B 109.5 . .
O14 C89 H89C 109.5 . .
C86 C90 H90A 109.5 . .
C86 C90 H90B 109.5 . .
H90A C90 H90B 108.0 . .
C91 C90 C86 110.9(2) . .
C91 C90 H90A 109.5 . .
C91 C90 H90B 109.5 . .
C92 C91 C90 121.4(3) . .
C96 C91 C90 120.4(3) . .
C96 C91 C92 118.2(3) . .
C91 C92 C93 120.6(3) . .
O15 C92 C91 116.1(3) . .
O15 C92 C93 123.4(3) . .
C92 C93 H93 119.4 . .
C94 C93 C92 121.2(3) . .
C94 C93 H93 119.4 . .
C93 C94 C95 118.1(3) . .
C93 C94 C99 120.7(3) . .
C95 C94 C99 121.1(3) . .
C96 C95 C94 120.5(3) . .
O16 C95 C94 116.1(3) . .
O16 C95 C96 123.4(3) . .
C91 C96 C95 121.4(3) . .
C91 C96 H96 119.3 . .
C95 C96 H96 119.3 . .
H97A C97 H97B 109.5 . .
H97A C97 H97C 109.5 . .
H97B C97 H97C 109.5 . .
O15 C97 H97A 109.5 . .
O15 C97 H97B 109.5 . .
O15 C97 H97C 109.5 . .
H98A C98 H98B 109.5 . .
H98A C98 H98C 109.5 . .
H98B C98 H98C 109.5 . .
O16 C98 H98A 109.5 . .
O16 C98 H98B 109.5 . .
O16 C98 H98C 109.5 . .
C94 C99 H99A 109.1 . .
C94 C99 H99B 109.1 . .
H99A C99 H99B 107.9 . .
C100 C99 C94 112.4(2) . .
C100 C99 H99A 109.1 . .
C100 C99 H99B 109.1 . .
C101 C100 C99 121.1(3) . .
C105 C100 C99 121.3(3) . .
C105 C100 C101 117.6(3) . .
C102 C101 C100 120.6(3) . .
C102 C101 O17 123.7(3) . .
O17 C101 C100 115.7(3) . .
C101 C102 H102 119.3 . .
C101 C102 C103 121.5(3) . .
C103 C102 H102 119.3 . .
C102 C103 C104 118.0(3) . .
C102 C103 C108 120.4(3) . .
C104 C103 C108 121.5(3) . .
C105 C104 C103 120.6(3) . .
C105 C104 O18 123.4(3) . .
O18 C104 C103 116.1(3) . .
C100 C105 H105 119.2 . .
C104 C105 C100 121.7(3) . .
C104 C105 H105 119.2 . .
H10A C106 H10B 109.5 . .
H10A C106 H10C 109.5 . .
H10B C106 H10C 109.5 . .
O17 C106 H10A 109.5 . .
O17 C106 H10B 109.5 . .
O17 C106 H10C 109.5 . .
H10D C107 H10E 109.5 . .
H10D C107 H10F 109.5 . .
H10E C107 H10F 109.5 . .
O18 C107 H10D 109.5 . .
O18 C107 H10E 109.5 . .
O18 C107 H10F 109.5 . .
C103 C108 H10G 109.3 . .
C103 C108 H10H 109.3 . .
H10G C108 H10H 108.0 . .
C109 C108 C103 111.5(2) . .
C109 C108 H10G 109.3 . .
C109 C108 H10H 109.3 . .
C110 C109 C108 121.1(3) . .
C114 C109 C108 120.7(3) . .
C114 C109 C110 118.2(3) . .
C111 C110 C109 120.4(3) . .
C111 C110 O19 124.3(3) . .
O19 C110 C109 115.3(3) . .
C110 C111 H111 119.3 . .
C110 C111 C112 121.3(3) . .
C112 C111 H111 119.3 . .
C111 C112 C113 118.3(3) . .
C111 C112 C117 120.8(3) . .
C113 C112 C117 120.9(3) . .
C114 C113 C112 120.4(3) . .
O20 C113 C112 116.5(3) . .
O20 C113 C114 123.1(3) . .
C109 C114 H114 119.4 . .
C113 C114 C109 121.3(3) . .
C113 C114 H114 119.4 . .
H11A C115 H11B 109.5 . .
H11A C115 H11C 109.5 . .
H11B C115 H11C 109.5 . .
O19 C115 H11A 109.5 . .
O19 C115 H11B 109.5 . .
O19 C115 H11C 109.5 . .
H11D C116 H11E 109.5 . .
H11D C116 H11F 109.5 . .
H11E C116 H11F 109.5 . .
O20 C116 H11D 109.5 . .
O20 C116 H11E 109.5 . .
O20 C116 H11F 109.5 . .
C112 C117 H11G 109.1 . .
C112 C117 H11H 109.1 . .
H11G C117 H11H 107.8 . .
C118 C117 C112 112.5(3) . .
C118 C117 H11G 109.1 . .
C118 C117 H11H 109.1 . .
C119 C118 C117 122.0(3) . .
C123 C118 C117 119.7(3) . .
C123 C118 C119 118.2(3) . .
C120 C119 C118 120.1(3) . .
O21 C119 C118 116.1(3) . .
O21 C119 C120 123.8(3) . .
C119 C120 H120 119.3 . .
C121 C120 C119 121.5(3) . .
C121 C120 H120 119.3 . .
C120 C121 C122 118.2(3) . .
C120 C121 C126 120.7(3) . .
C122 C121 C126 121.1(3) . .
C123 C122 C121 120.2(3) . .
C123 C122 O22 124.4(3) . .
O22 C122 C121 115.4(3) . .
C118 C123 H123 119.1 . .
C122 C123 C118 121.8(3) . .
C122 C123 H123 119.1 . .
H12A C124 H12B 109.5 . .
H12A C124 H12C 109.5 . .
H12B C124 H12C 109.5 . .
O21 C124 H12A 109.5 . .
O21 C124 H12B 109.5 . .
O21 C124 H12C 109.5 . .
H12D C125 H12E 109.5 . .
H12D C125 H12F 109.5 . .
H12E C125 H12F 109.5 . .
O22 C125 H12D 109.5 . .
O22 C125 H12E 109.5 . .
O22 C125 H12F 109.5 . .
C83 C126 C121 112.2(2) . .
C83 C126 H12G 109.2 . .
C83 C126 H12H 109.2 . .
C121 C126 H12G 109.2 . .
C121 C126 H12H 109.2 . .
H12G C126 H12H 107.9 . .
Br1 Mg2 Br1 89.2(5) . 2_677
Br1 Mg2 H64A 61.2(12) . .
Br1 Mg2 H64A 90.7(12) 2_677 .
Br1 Mg2 C71 92.8(5) . .
Br1 Mg2 Mg2 53.3(4) . 2_677
Br1 Mg2 Mg2 35.9(4) 2_677 2_677
Br1 Mg2 O12 161.7(5) . .
C64 Mg2 C64 106.46(13) . 2_677
C64 Mg2 H64A 124.4(11) 2_677 .
C64 Mg2 H64A 26.1(11) . .
C64 Mg2 Mg2 53.55(12) . 2_677
C64 Mg2 Mg2 52.91(12) 2_677 2_677
C71 Mg2 Br1 171.9(4) . 2_677
C71 Mg2 C64 115.79(19) . 2_677
C71 Mg2 C64 123.32(18) . .
C71 Mg2 H64A 97.2(12) . .
C71 Mg2 Mg2 145.27(15) . 2_677
Mg2 Mg2 H64A 74.1(11) 2_677 .
O12 Mg2 Br1 72.8(4) . 2_677
O12 Mg2 C64 99.02(14) . 2_677
O12 Mg2 C64 103.13(14) . .
O12 Mg2 H64A 114.3(11) . .
O12 Mg2 C71 105.51(15) . .
O12 Mg2 Mg2 108.69(11) . 2_677
C15 O1 Mg1 126.8(2) . .
C18 O1 Mg1 123.0(3) . .
C18 O1 C15 109.0(3) . .
C19 O2 C25 118.0(3) . .
C26 O3 C22 118.3(3) . .
C29 O4 C34 118.3(3) . .
C32 O5 C35 117.8(3) . .
C38 O6 C43 117.1(4) . .
C41 O7 C44 116.5(3) . .
C47 O8 C52 117.5(3) . .
C50 O9 C53 119.1(3) . .
C56 O10 C61 116.9(3) . .
C59 O11 C62 117.6(3) . .
C78 O12 C81 109.0(3) . .
C78 O12 Mg2 121.6(2) . .
C81 O12 Mg2 121.2(2) . .
C82 O13 C88 116.7(3) . .
C85 O14 C89 116.9(3) . .
C92 O15 C97 117.0(3) . .
C95 O16 C98 116.9(3) . .
C101 O17 C106 117.4(3) . .
C104 O18 C107 117.9(3) . .
C110 O19 C115 119.0(3) . .
C113 O20 C116 116.8(3) . .
C119 O21 C124 117.4(3) . .
C122 O22 C125 119.5(3) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Br1 Br1 2.70(2) 2_677
Br1 C78 2.355(15) 2_677
Br1 Mg2 2.196(13) 2_677
Br1 Mg2 1.607(14) .
C1 C2 1.536(5) .
C1 Mg1 2.297(4) .
C1 Mg1 2.283(4) 2_656
C1 H1A 1.00(6) .
C1 H1B 1.03(5) .
C2 H2A 0.9900 .
C2 H2B 0.9900 .
C2 C3 1.504(5) .
C3 H3A 0.9900 .
C3 H3B 0.9900 .
C3 C4 1.506(5) .
C4 H4A 0.9900 .
C4 H4B 0.9900 .
C4 C5 1.483(5) .
C5 H5A 0.9900 .
C5 H5B 0.9900 .
C5 C6 1.492(5) .
C6 H6A 0.9900 .
C6 H6B 0.9900 .
C6 C7 1.498(6) .
C7 H7A 0.9800 .
C7 H7B 0.9800 .
C7 H7C 0.9800 .
Mg1 C1 2.283(4) 2_656
Mg1 Mg1 2.737(2) 2_656
Mg1 H1A 2.22(5) .
Mg1 C8 2.113(5) .
Mg1 O1 2.047(3) .
C8 H8A 0.9900 .
C8 H8B 0.9900 .
C8 C9 1.478(8) .
C9 H9A 0.9900 .
C9 H9B 0.9900 .
C9 C10 1.508(9) .
C10 H10I 0.9900 .
C10 H10J 0.9900 .
C10 C11 1.477(7) .
C11 H11I 0.9900 .
C11 H11J 0.9900 .
C11 C12 1.351(9) .
C12 H12I 0.9900 .
C12 H12J 0.9900 .
C12 C13 1.375(10) .
C13 H13A 0.9900 .
C13 H13B 0.9900 .
C13 C14 1.651(11) .
C14 H14A 0.9800 .
C14 H14B 0.9800 .
C14 H14C 0.9800 .
C15 H15A 0.9900 .
C15 H15B 0.9900 .
C15 C16 1.448(7) .
C15 O1 1.434(5) .
C16 H16A 0.9900 .
C16 H16B 0.9900 .
C16 C17 1.503(7) .
C17 H17A 0.9900 .
C17 H17B 0.9900 .
C17 C18 1.489(6) .
C18 H18A 0.9900 .
C18 H18B 0.9900 .
C18 O1 1.426(4) .
C19 C20 1.391(4) .
C19 C24 1.385(4) .
C19 O2 1.376(4) .
C20 C21 1.388(5) .
C20 C63 1.514(4) .
C21 H21 0.9500 .
C21 C22 1.387(5) .
C22 C23 1.395(5) .
C22 O3 1.371(4) .
C23 C24 1.387(5) .
C23 C27 1.520(4) .
C24 H24 0.9500 .
C25 H25A 0.9800 .
C25 H25B 0.9800 .
C25 H25C 0.9800 .
C25 O2 1.422(4) .
C26 H26A 0.9800 .
C26 H26B 0.9800 .
C26 H26C 0.9800 .
C26 O3 1.315(6) .
C27 H27A 0.9900 .
C27 H27B 0.9900 .
C27 C28 1.514(4) .
C28 C29 1.383(5) .
C28 C33 1.390(5) .
C29 C30 1.392(4) .
C29 O4 1.376(4) .
C30 H30 0.9500 .
C30 C31 1.386(5) .
C31 C32 1.388(5) .
C31 C36 1.517(4) .
C32 C33 1.383(5) .
C32 O5 1.392(4) .
C33 H33 0.9500 .
C34 H34A 0.9800 .
C34 H34B 0.9800 .
C34 H34C 0.9800 .
C34 O4 1.413(5) .
C35 H35A 0.9800 .
C35 H35B 0.9800 .
C35 H35C 0.9800 .
C35 O5 1.417(5) .
C36 H36A 0.9900 .
C36 H36B 0.9900 .
C36 C37 1.507(5) .
C37 C38 1.386(5) .
C37 C42 1.382(5) .
C38 C39 1.394(5) .
C38 O6 1.374(4) .
C39 H39 0.9500 .
C39 C40 1.389(5) .
C40 C41 1.392(5) .
C40 C45 1.511(5) .
C41 C42 1.382(5) .
C41 O7 1.383(4) .
C42 H42 0.9500 .
C43 H43A 0.9800 .
C43 H43B 0.9800 .
C43 H43C 0.9800 .
C43 O6 1.416(5) .
C44 H44A 0.9800 .
C44 H44B 0.9800 .
C44 H44C 0.9800 .
C44 O7 1.411(5) .
C45 H45A 0.9900 .
C45 H45B 0.9900 .
C45 C46 1.522(5) .
C46 C47 1.391(5) .
C46 C51 1.383(5) .
C47 C48 1.382(5) .
C47 O8 1.390(4) .
C48 H48 0.9500 .
C48 C49 1.392(5) .
C49 C50 1.386(5) .
C49 C54 1.514(5) .
C50 C51 1.388(5) .
C50 O9 1.382(4) .
C51 H51 0.9500 .
C52 H52A 0.9800 .
C52 H52B 0.9800 .
C52 H52C 0.9800 .
C52 O8 1.423(5) .
C53 H53A 0.9800 .
C53 H53B 0.9800 .
C53 H53C 0.9800 .
C53 O9 1.388(5) .
C54 H54A 0.9900 .
C54 H54B 0.9900 .
C54 C55 1.508(5) .
C55 C56 1.404(5) .
C55 C60 1.390(5) .
C56 C57 1.367(5) .
C56 O10 1.387(4) .
C57 H57 0.9500 .
C57 C58 1.388(5) .
C58 C59 1.393(4) .
C58 C63 1.518(5) .
C59 C60 1.382(5) .
C59 O11 1.383(4) .
C60 H60 0.9500 .
C61 H61A 0.9800 .
C61 H61B 0.9800 .
C61 H61C 0.9800 .
C61 O10 1.426(5) .
C62 H62A 0.9800 .
C62 H62B 0.9800 .
C62 H62C 0.9800 .
C62 O11 1.423(4) .
C63 H63A 0.9900 .
C63 H63B 0.9900 .
C64 H64A 1.03(4) .
C64 H64B 0.95(5) .
C64 C65 1.523(5) .
C64 Mg2 2.298(4) 2_677
C64 Mg2 2.279(4) .
C65 H65A 0.9900 .
C65 H65B 0.9900 .
C65 C66 1.513(5) .
C66 H66A 0.9900 .
C66 H66B 0.9900 .
C66 C67 1.514(5) .
C67 H67A 0.9900 .
C67 H67B 0.9900 .
C67 C68 1.510(5) .
C68 H68A 0.9900 .
C68 H68B 0.9900 .
C68 C69 1.494(5) .
C69 H69A 0.9900 .
C69 H69B 0.9900 .
C69 C70 1.498(6) .
C70 H70A 0.9800 .
C70 H70B 0.9800 .
C70 H70C 0.9800 .
C71 H71A 0.9900 .
C71 H71B 0.9900 .
C71 C72 1.431(7) .
C71 Mg2 2.143(5) .
C72 H72A 0.9900 .
C72 H72B 0.9900 .
C72 C73 1.553(7) .
C73 H73A 0.9900 .
C73 H73B 0.9900 .
C73 C74 1.529(8) .
C74 H74A 0.9900 .
C74 H74B 0.9900 .
C74 C75 1.470(7) .
C75 H75A 0.9900 .
C75 H75B 0.9900 .
C75 C76 1.487(9) .
C76 H76A 0.9900 .
C76 H76B 0.9900 .
C76 C77 1.417(7) .
C77 H77A 0.9800 .
C77 H77B 0.9800 .
C77 H77C 0.9800 .
C78 Br1 2.355(15) 2_677
C78 H78A 0.9900 .
C78 H78B 0.9900 .
C78 C79 1.479(6) .
C78 O12 1.418(5) .
C79 H79A 0.9900 .
C79 H79B 0.9900 .
C79 C80 1.493(7) .
C80 H80A 0.9900 .
C80 H80B 0.9900 .
C80 C81 1.496(6) .
C81 H81A 0.9900 .
C81 H81B 0.9900 .
C81 O12 1.432(5) .
C82 C83 1.397(4) .
C82 C87 1.382(4) .
C82 O13 1.386(4) .
C83 C84 1.391(4) .
C83 C126 1.512(4) .
C84 H84 0.9500 .
C84 C85 1.377(4) .
C85 C86 1.389(4) .
C85 O14 1.386(4) .
C86 C87 1.387(5) .
C86 C90 1.522(4) .
C87 H87 0.9500 .
C88 H88A 0.9800 .
C88 H88B 0.9800 .
C88 H88C 0.9800 .
C88 O13 1.436(4) .
C89 H89A 0.9800 .
C89 H89B 0.9800 .
C89 H89C 0.9800 .
C89 O14 1.417(4) .
C90 H90A 0.9900 .
C90 H90B 0.9900 .
C90 C91 1.515(4) .
C91 C92 1.386(4) .
C91 C96 1.380(4) .
C92 C93 1.392(4) .
C92 O15 1.380(4) .
C93 H93 0.9500 .
C93 C94 1.383(4) .
C94 C95 1.390(4) .
C94 C99 1.516(4) .
C95 C96 1.388(4) .
C95 O16 1.377(4) .
C96 H96 0.9500 .
C97 H97A 0.9800 .
C97 H97B 0.9800 .
C97 H97C 0.9800 .
C97 O15 1.414(4) .
C98 H98A 0.9800 .
C98 H98B 0.9800 .
C98 H98C 0.9800 .
C98 O16 1.413(5) .
C99 H99A 0.9900 .
C99 H99B 0.9900 .
C99 C100 1.513(4) .
C100 C101 1.396(4) .
C100 C105 1.389(4) .
C101 C102 1.382(5) .
C101 O17 1.385(4) .
C102 H102 0.9500 .
C102 C103 1.385(4) .
C103 C104 1.392(4) .
C103 C108 1.518(4) .
C104 C105 1.378(4) .
C104 O18 1.384(4) .
C105 H105 0.9500 .
C106 H10A 0.9800 .
C106 H10B 0.9800 .
C106 H10C 0.9800 .
C106 O17 1.408(5) .
C107 H10D 0.9800 .
C107 H10E 0.9800 .
C107 H10F 0.9800 .
C107 O18 1.414(4) .
C108 H10G 0.9900 .
C108 H10H 0.9900 .
C108 C109 1.511(5) .
C109 C110 1.397(5) .
C109 C114 1.387(5) .
C110 C111 1.382(5) .
C110 O19 1.388(4) .
C111 H111 0.9500 .
C111 C112 1.387(5) .
C112 C113 1.394(5) .
C112 C117 1.522(5) .
C113 C114 1.386(5) .
C113 O20 1.384(4) .
C114 H114 0.9500 .
C115 H11A 0.9800 .
C115 H11B 0.9800 .
C115 H11C 0.9800 .
C115 O19 1.393(5) .
C116 H11D 0.9800 .
C116 H11E 0.9800 .
C116 H11F 0.9800 .
C116 O20 1.405(5) .
C117 H11G 0.9900 .
C117 H11H 0.9900 .
C117 C118 1.515(5) .
C118 C119 1.392(5) .
C118 C123 1.384(5) .
C119 C120 1.391(4) .
C119 O21 1.383(4) .
C120 H120 0.9500 .
C120 C121 1.382(5) .
C121 C122 1.397(4) .
C121 C126 1.517(4) .
C122 C123 1.380(5) .
C122 O22 1.384(4) .
C123 H123 0.9500 .
C124 H12A 0.9800 .
C124 H12B 0.9800 .
C124 H12C 0.9800 .
C124 O21 1.408(5) .
C125 H12D 0.9800 .
C125 H12E 0.9800 .
C125 H12F 0.9800 .
C125 O22 1.417(5) .
C126 H12G 0.9900 .
C126 H12H 0.9900 .
Mg2 Br1 2.196(13) 2_677
Mg2 C64 2.298(4) 2_677
Mg2 H64A 2.30(4) .
Mg2 Mg2 2.740(3) 2_677
Mg2 O12 2.061(3) .
