# Electronic Supplementary Material (ESI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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. 
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#######################################################################

data_1
_database_code_depnum_ccdc_archive 'CCDC 1942603'
loop_
_audit_author_name
_audit_author_address
'Lingyi Shen'
;Northwest University
China
;
_audit_update_record             
;
2019-07-23 deposited with the CCDC.	2020-01-07 downloaded from the CCDC.
;
_audit_creation_date             2019-04-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C20.96 H40.21 Br0.76 Mg2 O2, C45 H50 O10'
_chemical_formula_sum            'C65.96 H95.17 Br0.76 Mg2 O12'
_chemical_formula_weight         1189.51
_chemical_melting_point          ?
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'
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'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'
'-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                   20.510(6)
_cell_length_b                   12.667(4)
_cell_length_c                   26.498(7)
_cell_angle_alpha                90
_cell_angle_beta                 108.671(4)
_cell_angle_gamma                90
_cell_volume                     6522(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4782
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      23.24
_cell_measurement_theta_min      2.20
_shelx_estimated_absorpt_T_max   0.896
_shelx_estimated_absorpt_T_min   0.873
_exptl_absorpt_coefficient_mu    0.560
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.4294
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1213 before and 0.0667 after correction.
The Ratio of minimum to maximum transmission is 0.5762.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.211
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2550
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.23
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   0.7452
_exptl_transmission_factor_min   0.4294
_diffrn_reflns_av_R_equivalents  0.0531
_diffrn_reflns_av_unetI/netI     0.0597
_diffrn_reflns_Laue_measured_fraction_full 0.979
_diffrn_reflns_Laue_measured_fraction_max 0.979
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            19965
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.979
_diffrn_reflns_theta_full        25.067
_diffrn_reflns_theta_max         25.067
_diffrn_reflns_theta_min         1.919
_diffrn_ambient_temperature      153.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.979
_diffrn_measured_fraction_theta_max 0.979
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3281
_reflns_number_total             5667
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.690
_refine_diff_density_min         -0.361
_refine_diff_density_rms         0.065
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     387
_refine_ls_number_reflns         5667
_refine_ls_number_restraints     66
_refine_ls_R_factor_all          0.1399
_refine_ls_R_factor_gt           0.0876
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1404P)²+15.3144P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2462
_refine_ls_wR_factor_ref         0.2869
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C1-C2 = C2-C3 = C3-C4
 1.54 with sigma of 0.01
 C5-C6 = C6-C7 = C7-C8
 1.54 with sigma of 0.01
 C5-C7
 2.52 with sigma of 0.04
3. Rigid bond restraints
 C5, C6
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C6, C7, C8
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C3, C4
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
C6 \\sim C7 \\sim C8: within 2A with sigma of 0.001 and sigma for terminal
atoms of 0.002
Uanis(O1B) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C12B) \\sim Ueq, Uanis(C7)
\\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C6) \\sim Ueq: with sigma of 0.01 and
sigma for terminal atoms of 0.02
Uanis(Br1) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C6) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C12A) = Uanis(C12B)
Uanis(C11) = Uanis(C12B)
Uanis(Br1) = Uanis(C5)
Uanis(C7) = Uanis(C8)
Uanis(O1A) = Uanis(O1B)
5. Others
 Sof(C5)=Sof(C6)=Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(C8)=Sof(H8A)=Sof(H8B)=Sof(H8C)=
 1-FVAR(1)
 Sof(Br1)=FVAR(1)
 Sof(H9BC)=Sof(H9BD)=Sof(O1A)=1-FVAR(2)
 Sof(H9AA)=Sof(H9AB)=Sof(O1B)=FVAR(2)
 Fixed Sof: H11A(0.5) H11B(0.5) H11C(0.5) H11D(0.5) C12A(0.5) H12A(0.5)
 H12B(0.5) C12B(0.5) H12C(0.5) H12D(0.5) H35A(0.5) H35B(0.5)
6.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C7(H7A,H7B), C9(H9AA,H9AB), C9(H9BC,
 H9BD), C10(H10A,H10B), C11(H11A,H11B), C11(H11C,H11D), C12A(H12A,H12B),
 C12B(H12C,H12D), C21(H21A,H21B), C30(H30A,H30B), C35(H35A,H35B)
6.b Aromatic/amide H refined with riding coordinates:
 C16(H16), C19(H19), C25(H25), C28(H28), C34(H34)
6.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C8(H8A,H8B,H8C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C),
 C22(H22A,H22B,H22C), C23(H23A,H23B,H23C), C31(H31A,H31B,H31C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.62199(11) 1.03306(14) 0.03144(7) 0.0852(8) Uani 0.379(3) 1 d . U . A 1
C1 C 0.5304(4) 0.7392(6) 0.0026(3) 0.106(2) Uani 1 1 d D . . . .
H1A H 0.4937 0.6952 0.0086 0.127 Uiso 1 1 calc R . . . .
H1B H 0.5215 0.7410 -0.0364 0.127 Uiso 1 1 calc R . . . .
C2 C 0.5978(4) 0.6799(5) 0.0268(3) 0.109(2) Uani 1 1 d D . . . .
H2A H 0.6067 0.6719 0.0656 0.130 Uiso 1 1 calc R . . . .
H2B H 0.6359 0.7216 0.0216 0.130 Uiso 1 1 calc R . . . .
C3 C 0.5963(5) 0.5698(6) 0.0015(4) 0.142(3) Uani 1 1 d D U . . .
H3A H 0.5535 0.5337 0.0014 0.171 Uiso 1 1 calc R . . . .
H3B H 0.5942 0.5794 -0.0360 0.171 Uiso 1 1 calc R . . . .
C4 C 0.6556(7) 0.4993(12) 0.0281(6) 0.247(8) Uani 1 1 d D U . . .
H4A H 0.6628 0.4499 0.0019 0.371 Uiso 1 1 calc GR . . . .
H4B H 0.6459 0.4598 0.0566 0.371 Uiso 1 1 calc GR . . . .
H4C H 0.6972 0.5420 0.0431 0.371 Uiso 1 1 calc GR . . . .
C5 C 0.5713(7) 1.0262(9) 0.0146(4) 0.0852(8) Uani 0.621(3) 1 d D U . A 2
C6 C 0.6177(6) 1.0317(12) 0.0714(4) 0.1227(12) Uani 0.621(3) 1 d D U . A 2
C7 C 0.6894(6) 1.0756(11) 0.0761(5) 0.1230(12) Uani 0.621(3) 1 d D U . A 2
H7A H 0.6827 1.1446 0.0575 0.148 Uiso 0.621(3) 1 calc R . . A 2
H7B H 0.7135 1.0898 0.1143 0.148 Uiso 0.621(3) 1 calc R . . A 2
C8 C 0.7371(7) 1.0109(11) 0.0553(5) 0.1230(12) Uani 0.621(3) 1 d D U . A 2
H8A H 0.7255 1.0219 0.0168 0.185 Uiso 0.621(3) 1 calc GR . . A 2
H8B H 0.7319 0.9359 0.0624 0.185 Uiso 0.621(3) 1 calc GR . . A 2
H8C H 0.7848 1.0328 0.0731 0.185 Uiso 0.621(3) 1 calc GR . . A 2
C9 C 0.5186(3) 0.8220(4) 0.1361(2) 0.0664(14) Uani 1 1 d . . . . .
H9AA H 0.4880 0.7596 0.1268 0.080 Uiso 0.562(10) 1 calc R . . B 1
H9AB H 0.5660 0.8003 0.1389 0.080 Uiso 0.562(10) 1 calc R . . B 1
H9BC H 0.5560 0.7693 0.1431 0.080 Uiso 0.438(10) 1 calc R . . B 2
H9BD H 0.4743 0.7871 0.1172 0.080 Uiso 0.438(10) 1 calc R . . B 2
C10 C 0.5165(5) 0.8702(6) 0.1862(3) 0.113(3) Uani 1 1 d . U . . .
H10A H 0.4868 0.8274 0.2013 0.136 Uiso 1 1 calc R . . . .
H10B H 0.5634 0.8715 0.2124 0.136 Uiso 1 1 calc R . . . .
C11 C 0.4906(4) 0.9738(4) 0.1769(3) 0.0877(17) Uani 1 1 d . . . . .
H11A H 0.5087 1.0198 0.2085 0.105 Uiso 0.5 1 calc R . . C 1
H11B H 0.4396 0.9758 0.1642 0.105 Uiso 0.5 1 calc R . . C 1
H11C H 0.5266 1.0245 0.1964 0.105 Uiso 0.5 1 calc R . . D 2
H11D H 0.4508 0.9815 0.1901 0.105 Uiso 0.5 1 calc R . . D 2
C12A C 0.5207(14) 1.0001(10) 0.1335(7) 0.147(9) Uani 0.5 1 d . . . A 1
H12A H 0.5716 1.0020 0.1471 0.176 Uiso 0.5 1 calc R . . A 1
H12B H 0.5030 1.0682 0.1161 0.176 Uiso 0.5 1 calc R . . A 1
C12B C 0.4688(9) 0.9973(13) 0.1192(7) 0.0877(17) Uani 0.5 1 d . U . A 2
H12C H 0.4775 1.0715 0.1114 0.105 Uiso 0.5 1 calc R . . A 2
H12D H 0.4203 0.9779 0.1004 0.105 Uiso 0.5 1 calc R . . A 2
C13 C 0.1134(3) 0.7590(6) 0.1495(2) 0.0847(18) Uani 1 1 d . . . . .
H13A H 0.1289 0.6889 0.1425 0.127 Uiso 1 1 calc GR . . . .
H13B H 0.1533 0.8013 0.1695 0.127 Uiso 1 1 calc GR . . . .
H13C H 0.0896 0.7939 0.1156 0.127 Uiso 1 1 calc GR . . . .
C14 C 0.1671(4) 0.6870(6) 0.4292(3) 0.116(3) Uani 1 1 d . . . . .
H14A H 0.1814 0.7597 0.4257 0.174 Uiso 1 1 calc GR . . . .
H14B H 0.1940 0.6590 0.4641 0.174 Uiso 1 1 calc GR . . . .
H14C H 0.1181 0.6861 0.4258 0.174 Uiso 1 1 calc GR . . . .
C15 C 0.1493(2) 0.6554(4) 0.3370(2) 0.0577(13) Uani 1 1 d . . . . .
C16 C 0.0925(2) 0.7218(3) 0.3204(2) 0.0598(14) Uani 1 1 d . . . . .
H16 H 0.0724 0.7471 0.3458 0.072 Uiso 1 1 calc R . . . .
C17 C 0.0648(2) 0.7519(3) 0.2679(2) 0.0562(13) Uani 1 1 d . . . . .
C18 C 0.0960(2) 0.7160(3) 0.2314(2) 0.0528(12) Uani 1 1 d . . . . .
C19 C 0.1520(2) 0.6490(3) 0.2479(2) 0.0527(12) Uani 1 1 d . . . . .
H19 H 0.1724 0.6244 0.2226 0.063 Uiso 1 1 calc R . . . .
C20 C 0.1790(2) 0.6170(3) 0.3001(2) 0.0518(12) Uani 1 1 d . . . . .
C21 C 0.2397(2) 0.5422(3) 0.3172(2) 0.0540(12) Uani 1 1 d . . . . .
H21A H 0.2667 0.5564 0.3549 0.065 Uiso 1 1 calc R . . . .
H21B H 0.2700 0.5554 0.2953 0.065 Uiso 1 1 calc R . . . .
C22 C 0.2280(3) 0.3687(4) 0.1797(2) 0.0691(15) Uani 1 1 d . . . . .
H22A H 0.2392 0.4170 0.1548 0.104 Uiso 1 1 calc GR . . . .
H22B H 0.1837 0.3346 0.1620 0.104 Uiso 1 1 calc GR . . . .
H22C H 0.2640 0.3147 0.1914 0.104 Uiso 1 1 calc GR . . . .
C23 C 0.1722(4) 0.2758(5) 0.4368(2) 0.093(2) Uani 1 1 d . . . . .
H23A H 0.1456 0.3415 0.4295 0.139 Uiso 1 1 calc GR . . . .
H23B H 0.2211 0.2921 0.4535 0.139 Uiso 1 1 calc GR . . . .
H23C H 0.1562 0.2315 0.4608 0.139 Uiso 1 1 calc GR . . . .
C24 C 0.1807(2) 0.2720(4) 0.34827(19) 0.0482(11) Uani 1 1 d . . . . .
C25 C 0.2022(2) 0.3761(4) 0.3527(2) 0.0516(11) Uani 1 1 d . . . . .
H25 H 0.2069 0.4135 0.3848 0.062 Uiso 1 1 calc R . . . .
C26 C 0.21724(19) 0.4270(3) 0.3114(2) 0.0468(11) Uani 1 1 d . . . . .
C27 C 0.21018(19) 0.3711(3) 0.2653(2) 0.0464(11) Uani 1 1 d . . . . .
C28 C 0.18950(19) 0.2659(3) 0.26059(18) 0.0440(10) Uani 1 1 d . . . . .
H28 H 0.1856 0.2283 0.2287 0.053 Uiso 1 1 calc R . . . .
C29 C 0.17449(19) 0.2154(3) 0.30198(19) 0.0459(11) Uani 1 1 d . . . . .
C30 C 0.1498(2) 0.1011(3) 0.2957(2) 0.0472(11) Uani 1 1 d . . . . .
H30A H 0.1714 0.0632 0.2724 0.057 Uiso 1 1 calc R . . . .
H30B H 0.1646 0.0662 0.3310 0.057 Uiso 1 1 calc R . . . .
C31 C 0.0552(4) 0.0358(5) 0.1351(3) 0.107(2) Uani 1 1 d . . . . .
H31A H 0.0252 0.0844 0.1092 0.161 Uiso 1 1 calc GR . . . .
H31B H 0.0286 -0.0261 0.1392 0.161 Uiso 1 1 calc GR . . . .
H31C H 0.0931 0.0132 0.1226 0.161 Uiso 1 1 calc GR . . . .
C32 C 0.0728(2) 0.0936(3) 0.27203(19) 0.0417(10) Uani 1 1 d . . . . .
C33 C 0.0400(2) 0.0905(3) 0.21713(19) 0.0448(11) Uani 1 1 d . . . . .
C34 C -0.0309(2) 0.0924(3) 0.19577(18) 0.0424(10) Uani 1 1 d . . . . .
H34 H -0.0516 0.0928 0.1582 0.051 Uiso 1 1 calc R . . . .
C35 C 0.0000 0.8196(5) 0.2500 0.066(2) Uani 1 2 d S T P . .
H35A H 0.0016 0.8656 0.2202 0.080 Uiso 0.5 1 calc R . . . .
H35B H -0.0016 0.8656 0.2798 0.080 Uiso 0.5 1 calc R . . . .
Mg1 Mg 0.51547(19) 0.8943(2) 0.02583(10) 0.1257(11) Uani 1 1 d . . . . .
O1A O 0.5303(6) 0.9047(9) 0.1070(5) 0.0568(17) Uani 0.438(10) 1 d . . . A 2
O1B O 0.4940(5) 0.9067(7) 0.0962(3) 0.0568(17) Uani 0.562(10) 1 d . U . A 1
O2 O 0.06830(16) 0.7485(3) 0.17930(16) 0.0679(10) Uani 1 1 d . . . . .
O3 O 0.17817(19) 0.6240(3) 0.38881(16) 0.0745(11) Uani 1 1 d . . . . .
O4 O 0.22407(16) 0.4260(2) 0.22462(14) 0.0553(9) Uani 1 1 d . . . . .
O5 O 0.16278(17) 0.2201(3) 0.38747(13) 0.0647(9) Uani 1 1 d . . . . .
O6 O 0.08255(16) 0.0881(3) 0.18549(14) 0.0596(9) Uani 1 1 d . . . . .


_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 Mg1 2.770(4) . ?
Br1 Mg1 2.891(4) 5_675 ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.523(7) . ?
C1 Mg1 2.110(8) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.542(7) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.491(9) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.502(9) . ?
C5 Mg1 2.027(13) 5_675 ?
C5 Mg1 2.099(12) . ?
C6 C7 1.539(9) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.510(9) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9AA 0.9900 . ?
C9 H9AB 0.9900 . ?
C9 H9BC 0.9900 . ?
C9 H9BD 0.9900 . ?
C9 C10 1.475(8) . ?
C9 O1A 1.367(12) . ?
C9 O1B 1.477(10) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.408(8) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 H11C 0.9900 . ?
C11 H11D 0.9900 . ?
C11 C12A 1.505(17) . ?
C11 C12B 1.479(18) . ?
C12A H12A 0.9900 . ?
C12A H12B 0.9900 . ?
C12A O1B 1.528(17) . ?
C12B H12C 0.9900 . ?
C12B H12D 0.9900 . ?
C12B O1A 1.83(2) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C13 O2 1.402(6) . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C14 O3 1.411(7) . ?
C15 C16 1.389(7) . ?
C15 C20 1.394(6) . ?
C15 O3 1.370(6) . ?
C16 H16 0.9500 . ?
C16 C17 1.377(7) . ?
C17 C18 1.395(6) . ?
C17 C35 1.525(6) . ?
C18 C19 1.383(6) . ?
C18 O2 1.377(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.376(7) . ?
C20 C21 1.514(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C26 1.523(6) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C22 O4 1.417(6) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C23 O5 1.442(7) . ?
C24 C25 1.384(6) . ?
C24 C29 1.391(6) . ?
C24 O5 1.375(5) . ?
C25 H25 0.9500 . ?
C25 C26 1.388(6) . ?
C26 C27 1.379(6) . ?
C27 C28 1.393(6) . ?
C27 O4 1.386(5) . ?
C28 H28 0.9500 . ?
C28 C29 1.387(6) . ?
C29 C30 1.525(6) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C32 1.503(6) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C31 O6 1.434(8) . ?
C32 C33 1.394(6) . ?
C32 C34 1.392(6) 2 ?
C33 C34 1.382(6) . ?
C33 O6 1.391(5) . ?
C34 C32 1.392(6) 2 ?
C34 H34 0.9500 . ?
C35 C17 1.525(6) 2 ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
Mg1 Br1 2.891(4) 5_675 ?
Mg1 C5 2.027(13) 5_675 ?
Mg1 Mg1 2.981(5) 5_675 ?
Mg1 O1A 2.077(12) . ?
Mg1 O1B 2.054(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
Mg1 Br1 Mg1 63.50(9) . 5_675 ?
H1A C1 H1B 106.6 . . ?
C2 C1 H1A 106.8 . . ?
C2 C1 H1B 106.8 . . ?
C2 C1 Mg1 122.3(5) . . ?
Mg1 C1 H1A 106.8 . . ?
Mg1 C1 H1B 106.8 . . ?
C1 C2 H2A 109.2 . . ?
C1 C2 H2B 109.2 . . ?
C1 C2 C3 112.0(7) . . ?
H2A C2 H2B 107.9 . . ?
C3 C2 H2A 109.2 . . ?
C3 C2 H2B 109.2 . . ?
C2 C3 H3A 108.3 . . ?
C2 C3 H3B 108.3 . . ?
H3A C3 H3B 107.4 . . ?
C4 C3 C2 115.9(9) . . ?
C4 C3 H3A 108.3 . . ?
C4 C3 H3B 108.3 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 Mg1 132.4(9) . 5_675 ?
C6 C5 Mg1 95.5(7) . . ?
Mg1 C5 Mg1 92.5(5) 5_675 . ?
C5 C6 C7 112.4(10) . . ?
C6 C7 H7A 107.5 . . ?
C6 C7 H7B 107.5 . . ?
H7A C7 H7B 107.0 . . ?
C8 C7 C6 119.2(12) . . ?
C8 C7 H7A 107.5 . . ?
C8 C7 H7B 107.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
H9AA C9 H9AB 109.0 . . ?
H9BC C9 H9BD 108.9 . . ?
C10 C9 H9AA 110.9 . . ?
C10 C9 H9AB 110.9 . . ?
C10 C9 H9BC 110.8 . . ?
C10 C9 H9BD 110.8 . . ?
C10 C9 O1B 104.1(5) . . ?
O1A C9 H9BC 110.8 . . ?
O1A C9 H9BD 110.8 . . ?
O1A C9 C10 104.7(7) . . ?
O1B C9 H9AA 110.9 . . ?
O1B C9 H9AB 110.9 . . ?
C9 C10 H10A 109.6 . . ?
C9 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
C11 C10 C9 110.2(5) . . ?
C11 C10 H10A 109.6 . . ?
C11 C10 H10B 109.6 . . ?
C10 C11 H11A 112.4 . . ?
C10 C11 H11B 112.4 . . ?
C10 C11 H11C 109.7 . . ?
C10 C11 H11D 109.7 . . ?
C10 C11 C12A 96.7(9) . . ?
C10 C11 C12B 110.0(8) . . ?
H11A C11 H11B 110.0 . . ?
H11C C11 H11D 108.2 . . ?
C12A C11 H11A 112.4 . . ?
C12A C11 H11B 112.4 . . ?
C12B C11 H11C 109.7 . . ?
C12B C11 H11D 109.7 . . ?
C11 C12A H12A 111.8 . . ?
C11 C12A H12B 111.8 . . ?
C11 C12A O1B 100.0(11) . . ?
H12A C12A H12B 109.5 . . ?
O1B C12A H12A 111.8 . . ?
O1B C12A H12B 111.8 . . ?
C11 C12B H12C 113.1 . . ?
C11 C12B H12D 113.1 . . ?
C11 C12B O1A 93.2(9) . . ?
H12C C12B H12D 110.4 . . ?
O1A C12B H12C 113.1 . . ?
O1A C12B H12D 113.1 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
O2 C13 H13A 109.5 . . ?
O2 C13 H13B 109.5 . . ?
O2 C13 H13C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O3 C14 H14A 109.5 . . ?
O3 C14 H14B 109.5 . . ?
O3 C14 H14C 109.5 . . ?
C16 C15 C20 120.0(5) . . ?
O3 C15 C16 122.9(5) . . ?
O3 C15 C20 117.1(4) . . ?
C15 C16 H16 119.3 . . ?
C17 C16 C15 121.3(5) . . ?
C17 C16 H16 119.3 . . ?
C16 C17 C18 118.6(4) . . ?
C16 C17 C35 120.4(4) . . ?
C18 C17 C35 121.0(5) . . ?
C19 C18 C17 120.0(5) . . ?
O2 C18 C17 117.7(4) . . ?
O2 C18 C19 122.3(4) . . ?
C18 C19 H19 119.2 . . ?
C20 C19 C18 121.7(5) . . ?
C20 C19 H19 119.2 . . ?
C15 C20 C21 120.8(5) . . ?
C19 C20 C15 118.4(4) . . ?
C19 C20 C21 120.8(4) . . ?
C20 C21 H21A 109.2 . . ?
C20 C21 H21B 109.2 . . ?
C20 C21 C26 112.1(3) . . ?
H21A C21 H21B 107.9 . . ?
C26 C21 H21A 109.2 . . ?
C26 C21 H21B 109.2 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O4 C22 H22A 109.5 . . ?
O4 C22 H22B 109.5 . . ?
O4 C22 H22C 109.5 . . ?
H23A C23 H23B 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O5 C23 H23A 109.5 . . ?
O5 C23 H23B 109.5 . . ?
O5 C23 H23C 109.5 . . ?
C25 C24 C29 120.2(4) . . ?
O5 C24 C25 123.1(4) . . ?
O5 C24 C29 116.6(4) . . ?
C24 C25 H25 119.3 . . ?
C24 C25 C26 121.4(5) . . ?
C26 C25 H25 119.3 . . ?
C25 C26 C21 120.1(4) . . ?
C27 C26 C21 121.6(4) . . ?
C27 C26 C25 118.3(4) . . ?
C26 C27 C28 120.8(4) . . ?
C26 C27 O4 116.2(4) . . ?
O4 C27 C28 122.9(4) . . ?
C27 C28 H28 119.7 . . ?
C29 C28 C27 120.7(4) . . ?
C29 C28 H28 119.7 . . ?
C24 C29 C30 121.3(4) . . ?
C28 C29 C24 118.6(4) . . ?
C28 C29 C30 120.1(4) . . ?
C29 C30 H30A 109.2 . . ?
C29 C30 H30B 109.2 . . ?
H30A C30 H30B 107.9 . . ?
C32 C30 C29 111.9(3) . . ?
C32 C30 H30A 109.2 . . ?
C32 C30 H30B 109.2 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O6 C31 H31A 109.5 . . ?
O6 C31 H31B 109.5 . . ?
O6 C31 H31C 109.5 . . ?
C33 C32 C30 121.9(4) . . ?
C34 C32 C30 121.2(4) 2 . ?
C34 C32 C33 116.9(4) 2 . ?
C34 C33 C32 121.4(4) . . ?
C34 C33 O6 122.3(4) . . ?
O6 C33 C32 116.3(4) . . ?
C32 C34 H34 119.2 2 . ?
C33 C34 C32 121.7(4) . 2 ?
C33 C34 H34 119.2 . . ?
C17 C35 C17 111.5(5) . 2 ?
C17 C35 H35A 109.3 2 . ?
C17 C35 H35A 109.3 . . ?
C17 C35 H35B 109.3 2 . ?
C17 C35 H35B 109.3 . . ?
H35A C35 H35B 108.0 . . ?
Br1 Mg1 Br1 116.50(9) . 5_675 ?
Br1 Mg1 Mg1 56.27(12) 5_675 5_675 ?
Br1 Mg1 Mg1 60.22(11) . 5_675 ?
C1 Mg1 Br1 110.5(3) . 5_675 ?
C1 Mg1 Br1 114.9(3) . . ?
C1 Mg1 Mg1 137.0(2) . 5_675 ?
C5 Mg1 C1 119.5(4) 5_675 . ?
C5 Mg1 C1 124.2(4) . . ?
C5 Mg1 C5 87.5(5) 5_675 . ?
C5 Mg1 Mg1 42.8(4) . 5_675 ?
C5 Mg1 Mg1 44.7(3) 5_675 5_675 ?
C5 Mg1 O1A 109.2(5) 5_675 . ?
O1A Mg1 C1 112.0(4) . . ?
O1A Mg1 C5 101.0(4) . . ?
O1A Mg1 Mg1 111.0(3) . 5_675 ?
O1B Mg1 Br1 89.8(3) . 5_675 ?
O1B Mg1 Br1 107.3(3) . . ?
O1B Mg1 C1 115.4(3) . . ?
O1B Mg1 Mg1 105.8(3) . 5_675 ?
C9 O1A C12B 97.8(9) . . ?
C9 O1A Mg1 122.8(8) . . ?
C12B O1A Mg1 110.1(8) . . ?
C9 O1B C12A 97.4(9) . . ?
C9 O1B Mg1 118.2(6) . . ?
C12A O1B Mg1 120.7(8) . . ?
C18 O2 C13 117.3(4) . . ?
C15 O3 C14 118.3(5) . . ?
C27 O4 C22 118.4(3) . . ?
C24 O5 C23 117.4(4) . . ?
C33 O6 C31 115.9(4) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_8
_database_code_depnum_ccdc_archive 'CCDC 1942610'
loop_
_audit_author_name
_audit_author_address
'Lingyi Shen'
;Northwest University
China
;
_audit_update_record             
;
2019-07-23 deposited with the CCDC.	2020-01-07 downloaded from the CCDC.
;
_audit_creation_date             2019-07-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'2(C15 H22 O), C15 H18 O, 2(C45 H50 O10), C45 H30.87 O10, C6 H6'
_chemical_formula_sum            'C186 H228 O33'
_chemical_formula_weight         2991.67
_chemical_melting_point          ?
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
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'
'-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                   40.636(4)
_cell_length_b                   12.2639(10)
_cell_length_c                   36.165(3)
_cell_angle_alpha                90
_cell_angle_beta                 113.845(3)
_cell_angle_gamma                90
_cell_volume                     16485(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9972
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.99
_cell_measurement_theta_min      2.34
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.967
_exptl_absorpt_coefficient_mu    0.081
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6889
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1504 before and 0.0662 after correction.
The Ratio of minimum to maximum transmission is 0.9244.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.205
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             6432
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.11
_exptl_transmission_factor_max   0.7452
_exptl_transmission_factor_min   0.6889
_diffrn_reflns_av_R_equivalents  0.0740
_diffrn_reflns_av_unetI/netI     0.0567
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       48
_diffrn_reflns_limit_h_min       -48
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       43
_diffrn_reflns_limit_l_min       -42
_diffrn_reflns_number            77612
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        25.024
_diffrn_reflns_theta_max         25.024
_diffrn_reflns_theta_min         2.337
_diffrn_ambient_temperature      149.98
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.995
_diffrn_measured_fraction_theta_max 0.995
_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_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8358
_reflns_number_total             14504
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_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)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         0.647
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.076
_refine_ls_extinction_coef       0.0012(3)
_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   1.130
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1167
_refine_ls_number_reflns         14504
_refine_ls_number_restraints     103
_refine_ls_R_factor_all          0.1722
_refine_ls_R_factor_gt           0.1147
_refine_ls_restrained_S_all      1.139
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.2000P)²+20.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3159
_refine_ls_wR_factor_ref         0.3730
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All O(H,H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 C14-C15 = C1-C7 = C7-C8
 1.54 with sigma of 0.01
 C22-O2 = C7-O1A = C7-O1B
 1.42 with sigma of 0.02
 C109-C110 = C111-C112
 1.39 with sigma of 0.01
 C13-C15
 2.52 with sigma of 0.01
3. Rigid bond restraints
 C7, C7, C14, C15, C18, C19, O1A, O1B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
4. Uiso/Uaniso restraints and constraints
Uanis(C22) \\sim Ueq, Uanis(C8) \\sim Ueq, Uanis(C9) \\sim Ueq, Uanis(C7) \\sim
Ueq, Uanis(C1) \\sim Ueq, Uanis(C10) \\sim Ueq, Uanis(C15) \\sim Ueq,
Uanis(C17) \\sim Ueq, Uanis(C19) \\sim Ueq, Uanis(C16) \\sim Ueq, Uanis(C21)
\\sim Ueq, Uanis(C22) \\sim Ueq, Uanis(O1A) \\sim Ueq, Uanis(O2) \\sim Ueq,
Uanis(C11) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C18) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(O1A) = Uanis(O1B)
5. Others
 Sof(C80)=Sof(C82)=Sof(H82A)=Sof(H82B)=Sof(H82C)=Sof(C93)=Sof(C98)=1-FVAR(1)
 Sof(C79)=Sof(H79A)=Sof(H79B)=Sof(H79C)=Sof(C81)=Sof(H81A)=Sof(H81B)=Sof(H81C)=
 Sof(C92)=Sof(H92A)=Sof(H92B)=Sof(H92C)=Sof(C97)=Sof(H97A)=Sof(H97B)=Sof(H97C)=
 FVAR(1)
 Fixed Sof: C17(0.75) H17(0.75) C18(0.75) H18(0.75) C19(0.5) H19(0.5)
 C20(0.75) H20(0.75) C21(0.75) H21(0.75) C70(0.5) C71(0.5) C72(0.75) C73(0.5)
 C74(0.5) C75(0.75) C76(0.5) C77(0.75) C78(0.5) C83(0.5) C84(0.75) C85(0.5)
 C86(0.5) C87(0.75) C88(0.5) C89(0.5) C90(0.75) C91(0.5) C94(0.5) C95(0.75)
 C96(0.5) C99(0.5) C100(0.75) C101(0.5) C102(0.5) C104(0.5) C105(0.75)
 C106(0.5) C107(0.5) C108(0.75) O1A(0.5) O1B(0.5) O2(0.5) H2A(0.5)
6.a Ternary CH refined with riding coordinates:
 C22(H22)
6.b Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C9(H9A,H9B), C10(H10D,H10E), C11(H11A,H11B), C12(H12A,H12B),
 C13(H13A,H13B), C14(H14A,H14B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B),
  C34(H34A,H34B), C43(H43A,H43B), C52(H52A,H52B), C61(H61A,H61B)
6.c Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C17(H17), C18(H18), C19(H19),
 C20(H20), C21(H21), C28(H28), C31(H31), C37(H37), C40(H40), C46(H46), C49(H49),
  C55(H55), C58(H58), C64(H64), C67(H67), C109(H109), C110(H110), C111(H111),
 C112(H112)
6.d Fitted hexagon refined as free rotating group:
 C1(C2,C3,C4,C5,C6), C16(C17,C18,C19,C20,C21)
6.e Tetrahedral OH refined with riding coordinates:
 O2(H2A)
6.f Idealised Me refined as rotating group:
 C15(H15A,H15B,H15C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C41(H41A,H41B,
 H41C), C42(H42A,H42B,H42C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C59(H59A,
 H59B,H59C), C60(H60A,H60B,H60C), C68(H68A,H68B,H68C), C69(H69A,H69B,H69C),
 C79(H79A,H79B,H79C), C81(H81A,H81B,H81C), C82(H82A,H82B,H82C), C92(H92A,H92B,
 H92C), C97(H97A,H97B,H97C), C103(H10A,H10B,H10C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
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
C1 C 0.3230(2) 0.6890(6) 0.9280(2) 0.205(5) Uani 1 1 d D U . . .
C2 C 0.3065(2) 0.6289(7) 0.94827(18) 0.168(4) Uani 1 1 d G . . . .
H2 H 0.3038 0.6592 0.9711 0.202 Uiso 1 1 calc R . . . .
C3 C 0.29379(16) 0.5245(7) 0.9352(2) 0.147(3) Uani 1 1 d G . . . .
H3 H 0.2825 0.4834 0.9491 0.176 Uiso 1 1 calc R . . . .
C4 C 0.29764(15) 0.4802(5) 0.9018(2) 0.130(3) Uani 1 1 d G . . . .
H4 H 0.2890 0.4088 0.8928 0.157 Uiso 1 1 calc R . . . .
C5 C 0.31415(16) 0.5403(6) 0.88145(15) 0.131(3) Uani 1 1 d G . . . .
H5 H 0.3168 0.5100 0.8586 0.157 Uiso 1 1 calc R . . . .
C6 C 0.3268(2) 0.6447(7) 0.8945(2) 0.274(11) Uani 1 1 d G . . . .
H6 H 0.3381 0.6858 0.8807 0.329 Uiso 1 1 calc R . . . .
C7 C 0.3238(8) 0.8038(16) 0.9470(10) 0.426(11) Uani 1 1 d D U . . .
C8 C 0.2910(6) 0.8819(18) 0.9364(6) 0.290(9) Uani 1 1 d D U . . .
H8A H 0.2787 0.8640 0.9543 0.348 Uiso 1 1 calc R . . A .
H8B H 0.3003 0.9572 0.9428 0.348 Uiso 1 1 calc R . . A .
C9 C 0.2635(3) 0.8805(10) 0.8937(4) 0.159(4) Uani 1 1 d . U . B 4
H9A H 0.2759 0.8960 0.8758 0.191 Uiso 1 1 calc R . . B 4
H9B H 0.2537 0.8055 0.8876 0.191 Uiso 1 1 calc R . . B 4
C10 C 0.2350(5) 0.9506(13) 0.8836(5) 0.232(6) Uani 1 1 d . U . B 4
H10D H 0.2445 1.0249 0.8836 0.278 Uiso 1 1 calc R . . B 4
H10E H 0.2268 0.9482 0.9060 0.278 Uiso 1 1 calc R . . B 4
C11 C 0.2033(3) 0.9389(9) 0.8464(3) 0.143(3) Uani 1 1 d . U . B 4
H11A H 0.2123 0.9424 0.8247 0.172 Uiso 1 1 calc R . . B 4
H11B H 0.1953 0.8627 0.8465 0.172 Uiso 1 1 calc R . . B 4
C12 C 0.1712(4) 1.0013(8) 0.8316(5) 0.172(4) Uani 1 1 d . . . B 4
H12A H 0.1653 1.0108 0.8554 0.206 Uiso 1 1 calc R . . B 4
H12B H 0.1788 1.0742 0.8263 0.206 Uiso 1 1 calc R . . B 4
C13 C 0.1391(4) 0.9848(9) 0.8006(3) 0.160(4) Uani 1 1 d D . . B 4
H13A H 0.1444 0.9660 0.7769 0.192 Uiso 1 1 calc R . . B 4
H13B H 0.1289 0.9182 0.8073 0.192 Uiso 1 1 calc R . . B 4
C14 C 0.1124(5) 1.0581(9) 0.7875(5) 0.213(6) Uani 1 1 d D U . B 4
H14A H 0.1214 1.1190 0.7762 0.255 Uiso 1 1 calc R . . B 4
H14B H 0.1104 1.0869 0.8121 0.255 Uiso 1 1 calc R . . B 4
C15 C 0.0743(4) 1.0385(19) 0.7576(6) 0.341(12) Uani 1 1 d D U . B 4
H15A H 0.0742 1.0203 0.7312 0.512 Uiso 1 1 calc GR . . B 4
H15B H 0.0600 1.1044 0.7552 0.512 Uiso 1 1 calc GR . . B 4
H15C H 0.0639 0.9779 0.7670 0.512 Uiso 1 1 calc GR . . B 4
C16 C 0.3903(2) 0.0318(9) 1.0020(3) 0.152(3) Uani 1 1 d . U . C 4
C17 C 0.3765(3) 0.1308(9) 0.9834(3) 0.230(8) Uani 0.75 1 d G U . C 4
H17 H 0.3851 0.1617 0.9649 0.276 Uiso 0.75 1 calc R . . C 4
C18 C 0.3503(3) 0.1845(8) 0.9919(4) 0.212(7) Uani 0.75 1 d G U . C 4
H18 H 0.3409 0.2521 0.9792 0.254 Uiso 0.75 1 calc R . . C 4
C19 C 0.3378(2) 0.1393(10) 1.0190(4) 0.136(4) Uani 0.5 1 d G U . C 4
H19 H 0.3198 0.1760 1.0248 0.163 Uiso 0.5 1 calc R . . C 4
C20 C 0.3515(3) 0.0404(11) 1.0376(3) 0.197(8) Uani 0.75 1 d G . . C 4
H20 H 0.3429 0.0095 1.0562 0.237 Uiso 0.75 1 calc R . . C 4
C21 C 0.3777(3) -0.0133(8) 1.0291(3) 0.235(8) Uani 0.75 1 d G U . C 4
H21 H 0.3871 -0.0810 1.0418 0.282 Uiso 0.75 1 calc R . . C 4
C22 C 0.4185(3) -0.0118(11) 0.9892(4) 0.172(4) Uani 1 1 d D U . C 4
H22 H 0.4091 0.0009 0.9594 0.206 Uiso 1 1 calc R . . C 4
C23 C 0.45547(17) 0.0266(5) 1.00572(19) 0.0874(17) Uani 1 1 d . . . C 4
H23A H 0.4649 0.0170 1.0354 0.105 Uiso 1 1 calc R . . C 4
H23B H 0.4546 0.1061 1.0007 0.105 Uiso 1 1 calc R . . C 4
C24 C 0.48251(16) -0.0189(6) 0.9927(2) 0.104(2) Uani 1 1 d . . . C 4
H24A H 0.4838 -0.0980 0.9985 0.125 Uiso 1 1 calc R . . C 4
H24B H 0.4726 -0.0114 0.9629 0.125 Uiso 1 1 calc R . . C 4
C25 C 0.19361(19) 1.2126(3) 0.72496(19) 0.091(2) Uani 1 1 d . . . D 4
H25A H 0.1761 1.2570 0.7028 0.109 Uiso 1 1 calc R . . D 4
H25B H 0.2175 1.2212 0.7241 0.109 Uiso 1 1 calc R . . D 4
C26 C 0.18257(19) 1.0942(4) 0.71843(17) 0.0721(16) Uani 1 1 d . . . D 4
C27 C 0.20785(16) 1.0111(4) 0.73420(18) 0.0706(15) Uani 1 1 d . . . D 4
C28 C 0.19737(15) 0.9029(3) 0.72866(15) 0.0607(13) Uani 1 1 d . . . D 4
H28 H 0.2150 0.8476 0.7395 0.073 Uiso 1 1 calc R . . D 4
C29 C 0.16158(16) 0.8734(3) 0.70752(14) 0.0608(13) Uani 1 1 d . . . D 4
C30 C 0.13592(17) 0.9569(4) 0.69134(15) 0.0680(14) Uani 1 1 d . . . D 4
C31 C 0.14692(19) 1.0643(4) 0.69701(16) 0.0746(17) Uani 1 1 d . . . D 4
H31 H 0.1294 1.1199 0.6858 0.090 Uiso 1 1 calc R . . D 4
C32 C 0.27019(19) 0.9672(5) 0.7676(3) 0.117(3) Uani 1 1 d . . . E 4
H32A H 0.2703 0.9276 0.7441 0.175 Uiso 1 1 calc GR . . E 4
H32B H 0.2660 0.9159 0.7860 0.175 Uiso 1 1 calc GR . . E 4
H32C H 0.2935 1.0033 0.7816 0.175 Uiso 1 1 calc GR . . E 4
C33 C 0.0750(2) 1.0028(5) 0.6482(2) 0.117(3) Uani 1 1 d . . . F 4
H33A H 0.0836 1.0432 0.6306 0.175 Uiso 1 1 calc GR . . F 4
H33B H 0.0710 1.0535 0.6670 0.175 Uiso 1 1 calc GR . . F 4
H33C H 0.0523 0.9664 0.6318 0.175 Uiso 1 1 calc GR . . F 4
C34 C 0.15041(14) 0.7550(3) 0.70327(13) 0.0588(12) Uani 1 1 d . . . D 4
H34A H 0.1710 0.7091 0.7048 0.071 Uiso 1 1 calc R . . D 4
H34B H 0.1306 0.7435 0.6764 0.071 Uiso 1 1 calc R . . D 4
C35 C 0.13802(13) 0.7192(3) 0.73587(12) 0.0513(11) Uani 1 1 d . . . D 4
C36 C 0.16260(12) 0.6786(3) 0.77260(13) 0.0507(10) Uani 1 1 d . . . D 4
C37 C 0.15111(12) 0.6508(3) 0.80282(13) 0.0516(11) Uani 1 1 d . . . D 4
H37 H 0.1680 0.6220 0.8276 0.062 Uiso 1 1 calc R . . D 4
C38 C 0.11510(12) 0.6644(3) 0.79736(13) 0.0507(10) Uani 1 1 d . . . D 4
C39 C 0.09089(13) 0.7050(3) 0.76029(13) 0.0553(11) Uani 1 1 d . . . D 4
C40 C 0.10229(13) 0.7303(3) 0.73004(13) 0.0535(11) Uani 1 1 d . . . D 4
H40 H 0.0853 0.7558 0.7047 0.064 Uiso 1 1 calc R . . D 4
C41 C 0.22298(13) 0.6197(4) 0.81311(15) 0.0699(13) Uani 1 1 d . . . G 4
H41A H 0.2468 0.6193 0.8124 0.105 Uiso 1 1 calc GR . . G 4
H41B H 0.2156 0.5446 0.8151 0.105 Uiso 1 1 calc GR . . G 4
H41C H 0.2239 0.6614 0.8366 0.105 Uiso 1 1 calc GR . . G 4
C42 C 0.02983(15) 0.7494(6) 0.71766(17) 0.0895(18) Uani 1 1 d . . . H 4
H42A H 0.0307 0.6991 0.6970 0.134 Uiso 1 1 calc GR . . H 4
H42B H 0.0353 0.8235 0.7116 0.134 Uiso 1 1 calc GR . . H 4
H42C H 0.0057 0.7480 0.7177 0.134 Uiso 1 1 calc GR . . H 4
C43 C 0.10396(13) 0.6399(3) 0.83172(13) 0.0530(11) Uani 1 1 d . . . D 4
H43A H 0.1170 0.5745 0.8465 0.064 Uiso 1 1 calc R . . D 4
H43B H 0.0779 0.6233 0.8205 0.064 Uiso 1 1 calc R . . D 4
C44 C 0.11171(12) 0.7351(3) 0.86128(12) 0.0489(10) Uani 1 1 d . . . D 4
C45 C 0.14448(12) 0.7450(3) 0.89352(12) 0.0504(10) Uani 1 1 d . . . D 4
C46 C 0.15192(12) 0.8347(3) 0.91933(13) 0.0532(11) Uani 1 1 d . . . D 4
H46 H 0.1747 0.8400 0.9414 0.064 Uiso 1 1 calc R . . D 4
C47 C 0.12628(11) 0.9174(3) 0.91328(12) 0.0469(10) Uani 1 1 d . . . D 4
C48 C 0.09302(11) 0.9043(3) 0.88143(13) 0.0506(10) Uani 1 1 d . . . D 4
C49 C 0.08604(12) 0.8149(3) 0.85557(14) 0.0540(11) Uani 1 1 d . . . D 4
H49 H 0.0632 0.8087 0.8336 0.065 Uiso 1 1 calc R . . D 4
C50 C 0.20443(19) 0.6767(6) 0.9300(2) 0.119(3) Uani 1 1 d . . . I 4
H50A H 0.2152 0.7441 0.9255 0.178 Uiso 1 1 calc GR . . I 4
H50B H 0.2194 0.6144 0.9297 0.178 Uiso 1 1 calc GR . . I 4
H50C H 0.2027 0.6802 0.9562 0.178 Uiso 1 1 calc GR . . I 4
C51 C 0.03194(15) 0.9661(6) 0.8503(2) 0.110(2) Uani 1 1 d . . . J 4
H51A H 0.0306 0.9558 0.8228 0.165 Uiso 1 1 calc GR . . J 4
H51B H 0.0170 1.0284 0.8507 0.165 Uiso 1 1 calc GR . . J 4
H51C H 0.0232 0.9002 0.8588 0.165 Uiso 1 1 calc GR . . J 4
C52 C 0.13508(12) 1.0150(3) 0.94092(13) 0.0509(10) Uani 1 1 d . . . D 4
H52A H 0.1519 0.9926 0.9684 0.061 Uiso 1 1 calc R . . D 4
H52B H 0.1128 1.0415 0.9427 0.061 Uiso 1 1 calc R . . D 4
C53 C 0.15177(11) 1.1070(3) 0.92655(12) 0.0490(10) Uani 1 1 d . . . D 4
C54 C 0.18891(12) 1.1192(3) 0.94038(13) 0.0528(10) Uani 1 1 d . . . D 4
C55 C 0.20355(12) 1.2027(3) 0.92590(13) 0.0533(11) Uani 1 1 d . . . D 4
H55 H 0.2290 1.2087 0.9356 0.064 Uiso 1 1 calc R . . D 4
C56 C 0.18204(11) 1.2774(3) 0.89768(13) 0.0489(10) Uani 1 1 d . . . D 4
C57 C 0.14434(11) 1.2664(3) 0.88423(13) 0.0497(10) Uani 1 1 d . . . D 4
C58 C 0.12996(11) 1.1819(3) 0.89859(13) 0.0493(10) Uani 1 1 d . . . D 4
H58 H 0.1046 1.1753 0.8890 0.059 Uiso 1 1 calc R . . D 4
C59 C 0.24760(15) 1.0635(6) 0.98775(19) 0.099(2) Uani 1 1 d . . . K 4
H59A H 0.2583 1.0563 0.9680 0.149 Uiso 1 1 calc GR . . K 4
H59B H 0.2587 1.0106 1.0096 0.149 Uiso 1 1 calc GR . . K 4
H59C H 0.2517 1.1375 0.9989 0.149 Uiso 1 1 calc GR . . K 4
C60 C 0.08622(13) 1.3358(4) 0.84275(18) 0.0772(15) Uani 1 1 d . . . L 4
H60A H 0.0751 1.3919 0.8222 0.116 Uiso 1 1 calc GR . . L 4
H60B H 0.0788 1.3463 0.8651 0.116 Uiso 1 1 calc GR . . L 4
H60C H 0.0786 1.2635 0.8308 0.116 Uiso 1 1 calc GR . . L 4
C61 C 0.19790(12) 1.3635(3) 0.88027(14) 0.0558(11) Uani 1 1 d . . . D 4
H61A H 0.2229 1.3788 0.8995 0.067 Uiso 1 1 calc R . . D 4
H61B H 0.1839 1.4317 0.8765 0.067 Uiso 1 1 calc R . . D 4
C62 C 0.19782(12) 1.3285(3) 0.84035(15) 0.0529(11) Uani 1 1 d . . . D 4
C63 C 0.22639(14) 1.2691(4) 0.83795(19) 0.0705(14) Uani 1 1 d . . . D 4
C64 C 0.22519(19) 1.2346(4) 0.8012(2) 0.0837(19) Uani 1 1 d . . . D 4
H64 H 0.2452 1.1964 0.8003 0.100 Uiso 1 1 calc R . . D 4
C65 C 0.19532(17) 1.2544(3) 0.7656(2) 0.0731(16) Uani 1 1 d . . . D 4
C66 C 0.16654(14) 1.3135(3) 0.76733(16) 0.0614(13) Uani 1 1 d . . . D 4
C67 C 0.16854(13) 1.3507(3) 0.80465(15) 0.0557(11) Uani 1 1 d . . . D 4
H67 H 0.1492 1.3926 0.8056 0.067 Uiso 1 1 calc R . . D 4
C68 C 0.2865(2) 1.1968(8) 0.8723(3) 0.143(3) Uani 1 1 d . . . M 4
H68A H 0.2950 1.2408 0.8553 0.215 Uiso 1 1 calc GR . . M 4
H68B H 0.2803 1.1235 0.8607 0.215 Uiso 1 1 calc GR . . M 4
H68C H 0.3056 1.1917 0.8996 0.215 Uiso 1 1 calc GR . . M 4
C69 C 0.10838(16) 1.3888(8) 0.73391(19) 0.123(3) Uani 1 1 d . . . N 4
H69A H 0.0876 1.3847 0.7078 0.185 Uiso 1 1 calc GR . . N 4
H69B H 0.1153 1.4652 0.7405 0.185 Uiso 1 1 calc GR . . N 4
H69C H 0.1021 1.3566 0.7550 0.185 Uiso 1 1 calc GR . . N 4
C70 C 0.5850(3) 0.9685(8) 0.6211(3) 0.073(3) Uani 0.5 1 d . . . O 4
C71 C 0.5835(3) 0.8721(8) 0.6129(3) 0.064(2) Uani 0.5 1 d . . . O 4
C72 C 0.5625(3) 0.7796(8) 0.6238(3) 0.121(3) Uani 0.75 1 d . . . O 4
C73 C 0.5285(3) 0.8536(8) 0.6191(3) 0.064(3) Uani 0.5 1 d . . . O 4
C74 C 0.5275(4) 0.9495(8) 0.6211(3) 0.074(3) Uani 0.5 1 d . . . O 4
C75 C 0.55883(15) 0.9073(4) 0.62448(14) 0.0370(11) Uani 0.75 1 d . . . O 4
C76 C 0.5752(3) 0.7733(9) 0.5889(3) 0.070(3) Uani 0.5 1 d . . . O 4
C77 C 0.54441(14) 0.7231(4) 0.58098(14) 0.0357(11) Uani 0.75 1 d . . . O 4
C78 C 0.5205(3) 0.7543(6) 0.5958(3) 0.056(2) Uani 0.5 1 d . . . O 4
C79 C 0.6478(4) 0.9838(13) 0.6367(7) 0.143(8) Uani 0.493(12) 1 d . . . O 1
H79A H 0.6673 0.9371 0.6365 0.214 Uiso 0.493(12) 1 calc GR . . O 1
H79B H 0.6530 1.0066 0.6645 0.214 Uiso 0.493(12) 1 calc GR . . O 1
H79C H 0.6458 1.0484 0.6199 0.214 Uiso 0.493(12) 1 calc GR . . O 1
C80 C 0.6436(4) 0.880(2) 0.6188(9) 0.204(13) Uani 0.507(12) 1 d . . . O 2
C81 C 0.4632(4) 0.7383(13) 0.5999(5) 0.090(4) Uani 0.493(12) 1 d . . . O 1
H81A H 0.4724 0.7346 0.6294 0.135 Uiso 0.493(12) 1 calc GR . . O 1
H81B H 0.4423 0.6901 0.5879 0.135 Uiso 0.493(12) 1 calc GR . . O 1
H81C H 0.4560 0.8134 0.5910 0.135 Uiso 0.493(12) 1 calc GR . . O 1
C82 C 0.4532(4) 0.6925(18) 0.5724(6) 0.130(7) Uani 0.507(12) 1 d . . . O 2
H82A H 0.4438 0.7266 0.5906 0.195 Uiso 0.507(12) 1 calc GR . . O 2
H82B H 0.4475 0.6145 0.5699 0.195 Uiso 0.507(12) 1 calc GR . . O 2
H82C H 0.4422 0.7268 0.5457 0.195 Uiso 0.507(12) 1 calc GR . . O 2
C83 C 0.5089(3) 0.7017(7) 0.5639(3) 0.064(3) Uani 0.5 1 d . . . O .
C84 C 0.5356(3) 0.6162(7) 0.5545(3) 0.106(3) Uani 0.75 1 d . . . O .
C85 C 0.5648(3) 0.7139(10) 0.5594(4) 0.083(3) Uani 0.5 1 d . . . . .
C86 C 0.5474(4) 0.6726(8) 0.5191(4) 0.078(3) Uani 0.5 1 d . . . O .
C87 C 0.51325(17) 0.6469(4) 0.50639(18) 0.0408(12) Uani 0.75 1 d . . . . .
C88 C 0.4943(3) 0.6658(8) 0.5245(4) 0.067(3) Uani 0.5 1 d . . . O .
C89 C 0.4783(4) 0.6516(7) 0.4945(4) 0.066(3) Uani 0.5 1 d . . . O .
C90 C 0.4959(4) 0.6123(8) 0.4586(3) 0.139(4) Uani 0.75 1 d . . . O .
C91 C 0.5313(3) 0.6673(8) 0.4868(4) 0.069(3) Uani 0.5 1 d . . . O .
C92 C 0.5990(5) 0.625(3) 0.5088(9) 0.247(19) Uani 0.493(12) 1 d . . . O 1
H92A H 0.6050 0.6249 0.4851 0.371 Uiso 0.493(12) 1 calc GR . . O 1
H92B H 0.6005 0.5507 0.5192 0.371 Uiso 0.493(12) 1 calc GR . . O 1
H92C H 0.6161 0.6718 0.5299 0.371 Uiso 0.493(12) 1 calc GR . . O 1
C93 C 0.5846(4) 0.652(2) 0.4729(5) 0.141(8) Uani 0.507(12) 1 d . . . O 2
C94 C 0.5107(4) 0.6987(7) 0.4441(3) 0.066(3) Uani 0.5 1 d . . . . .
C95 C 0.47702(17) 0.7080(4) 0.42977(15) 0.0395(12) Uani 0.75 1 d . . . O .
C96 C 0.4579(3) 0.6800(7) 0.4533(3) 0.066(3) Uani 0.5 1 d . . . O .
C97 C 0.4013(4) 0.6334(12) 0.4585(6) 0.123(7) Uani 0.493(12) 1 d . . . O 1
H97A H 0.4098 0.5587 0.4667 0.185 Uiso 0.493(12) 1 calc GR . . O 1
H97B H 0.3757 0.6319 0.4405 0.185 Uiso 0.493(12) 1 calc GR . . O 1
H97C H 0.4048 0.6767 0.4826 0.185 Uiso 0.493(12) 1 calc GR . . O 1
C98 C 0.3860(4) 0.6853(17) 0.4180(5) 0.132(7) Uani 0.507(12) 1 d . . . O 2
C99 C 0.4452(4) 0.7388(7) 0.4205(3) 0.075(3) Uani 0.5 1 d . . . O .
C100 C 0.4546(3) 0.7449(7) 0.3856(3) 0.117(3) Uani 0.75 1 d . . . . .
C101 C 0.4995(4) 0.7657(7) 0.4144(3) 0.070(3) Uani 0.5 1 d . . . O .
C102 C 0.4840(4) 0.8567(8) 0.3879(3) 0.067(3) Uani 0.5 1 d . . . O .
C103 C 0.5386(2) 0.9222(9) 0.3824(2) 0.148(4) Uani 1 1 d . . . . .
H10A H 0.5492 0.9684 0.4064 0.222 Uiso 1 1 calc GR . . . .
H10B H 0.5390 0.9609 0.3589 0.222 Uiso 1 1 calc GR . . . .
H10C H 0.5524 0.8545 0.3865 0.222 Uiso 1 1 calc GR . . . .
C104 C 0.4761(3) 0.9340(9) 0.3811(3) 0.072(3) Uani 0.5 1 d . . . O .
C105 C 0.4335(3) 0.9813(8) 0.3498(3) 0.121(3) Uani 0.75 1 d . . . O .
C106 C 0.4204(4) 0.9172(9) 0.3815(3) 0.080(3) Uani 0.5 1 d . . . . .
C107 C 0.4305(3) 0.8290(8) 0.3943(3) 0.068(3) Uani 0.5 1 d . . . O .
C108 C 0.44985(16) 0.8770(5) 0.38016(15) 0.0423(12) Uani 0.75 1 d . . . O .
C109 C 0.5000 0.2384(9) 0.2500 0.127(4) Uani 1 2 d DS T P P 4
H109 H 0.5000 0.3159 0.2500 0.152 Uiso 1 2 calc RS T P P 4
C110 C 0.48695(19) 0.1772(8) 0.2740(2) 0.112(2) Uani 1 1 d D . . P 4
H110 H 0.4780 0.2138 0.2911 0.134 Uiso 1 1 calc R . . P 4
C111 C 0.4869(2) 0.0724(8) 0.2732(2) 0.113(2) Uani 1 1 d D . . P 4
H111 H 0.4775 0.0330 0.2893 0.135 Uiso 1 1 calc R . . P 4
C112 C 0.5000 0.0179(10) 0.2500 0.137(4) Uani 1 2 d DS T P P 4
H112 H 0.5000 -0.0595 0.2500 0.164 Uiso 1 2 calc RS T P P 4
O1A O 0.3499(12) 0.847(4) 0.9324(13) 0.452(11) Uani 0.5 1 d D U . Q 1
O1B O 0.3465(12) 0.822(4) 0.9894(10) 0.452(11) Uani 0.5 1 d D U . Q 2
O2 O 0.4115(6) -0.1264(17) 0.9941(8) 0.270(10) Uani 0.5 1 d D U . . .
H2A H 0.4228 -0.1446 1.0184 0.406 Uiso 0.5 1 calc R . . C .
O3 O 0.24268(12) 1.0461(3) 0.75467(15) 0.0933(13) Uani 1 1 d . . . . .
O4 O 0.10096(12) 0.9236(3) 0.67048(11) 0.0830(11) Uani 1 1 d . . . . .
O5 O 0.19754(9) 0.6689(2) 0.77689(9) 0.0615(8) Uani 1 1 d . . . . .
O6 O 0.05559(9) 0.7172(3) 0.75622(9) 0.0662(9) Uani 1 1 d . . . . .
O7 O 0.16943(9) 0.6639(3) 0.89874(9) 0.0689(9) Uani 1 1 d . . . . .
O8 O 0.06808(8) 0.9861(3) 0.87710(11) 0.0677(9) Uani 1 1 d . . . . .
O9 O 0.20970(8) 1.0430(3) 0.96836(10) 0.0666(9) Uani 1 1 d . . . . .
O10 O 0.12418(8) 1.3439(2) 0.85748(10) 0.0589(8) Uani 1 1 d . . . . .
O11 O 0.25494(11) 1.2477(3) 0.87404(15) 0.0968(13) Uani 1 1 d . . . . .
O12 O 0.13759(11) 1.3306(3) 0.73156(11) 0.0763(10) Uani 1 1 d . . . . .
O13 O 0.61527(11) 0.9258(3) 0.62118(13) 0.0908(12) Uani 1 1 d . . . . .
O14 O 0.48982(12) 0.7058(3) 0.58759(12) 0.0890(12) Uani 1 1 d . . . . .
O15 O 0.56901(12) 0.6597(4) 0.49943(13) 0.1056(15) Uani 1 1 d . . . . .
O16 O 0.42216(12) 0.6833(3) 0.43694(12) 0.0952(13) Uani 1 1 d . . . . .
O17 O 0.50569(13) 0.8996(4) 0.37615(14) 0.1042(14) Uani 1 1 d . . . . .
H73 H 0.5048(19) 0.893(6) 0.620(2) 0.125 Uiso 1 1 d R . . . .
H76 H 0.594(2) 0.745(6) 0.573(2) 0.125 Uiso 1 1 d R . . . .
H88 H 0.475(2) 0.644(6) 0.517(3) 0.125 Uiso 1 1 d R . . . .
H94 H 0.521(2) 0.730(7) 0.427(2) 0.125 Uiso 1 1 d R . . . .
H106 H 0.404(2) 0.857(7) 0.385(2) 0.125 Uiso 1 1 d R . . . .


_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
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C1 C7 1.561(10) . ?
C2 H2 0.9500 . ?
C2 C3 1.3900 . ?
C3 H3 0.9500 . ?
C3 C4 1.3900 . ?
C4 H4 0.9500 . ?
C4 C5 1.3900 . ?
C5 H5 0.9500 . ?
C5 C6 1.3900 . ?
C6 H6 0.9500 . ?
C7 C8 1.558(10) . ?
C7 O1A 1.462(19) . ?
C7 O1B 1.451(19) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.50(2) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.367(15) . ?
C10 H10D 0.9900 . ?
C10 H10E 0.9900 . ?
C10 C11 1.446(16) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.417(14) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.349(14) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.341(13) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.506(9) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 C17 1.3900 . ?
C16 C21 1.3900 . ?
C16 C22 1.499(12) . ?
C17 H17 0.9500 . ?
C17 C18 1.3900 . ?
C18 H18 0.9500 . ?
C18 C19 1.3900 . ?
C19 H19 0.9500 . ?
C19 C20 1.3900 . ?
C20 H20 0.9500 . ?
C20 C21 1.3900 . ?
C21 H21 0.9500 . ?
C22 H22 1.0000 . ?
C22 C23 1.453(12) . ?
C22 O2 1.458(16) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.470(8) . ?
C24 C24 1.381(12) 5_657 ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.510(7) . ?
C25 C65 1.530(7) . ?
C26 C27 1.395(7) . ?
C26 C31 1.388(8) . ?
C27 C28 1.383(6) . ?
C27 O3 1.374(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.390(7) . ?
C29 C30 1.409(7) . ?
C29 C34 1.511(6) . ?
C30 C31 1.380(8) . ?
C30 O4 1.374(7) . ?
C31 H31 0.9500 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C32 O3 1.408(7) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C33 O4 1.422(6) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.522(6) . ?
C35 C36 1.392(6) . ?
C35 C40 1.387(6) . ?
C36 C37 1.394(6) . ?
C36 O5 1.369(5) . ?
C37 H37 0.9500 . ?
C37 C38 1.405(6) . ?
C38 C39 1.395(6) . ?
C38 C43 1.515(6) . ?
C39 C40 1.385(6) . ?
C39 O6 1.390(5) . ?
C40 H40 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C41 O5 1.434(5) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C42 O6 1.420(6) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.527(6) . ?
C44 C45 1.376(6) . ?
C44 C49 1.384(6) . ?
C45 C46 1.395(6) . ?
C45 O7 1.377(5) . ?
C46 H46 0.9500 . ?
C46 C47 1.406(6) . ?
C47 C48 1.386(6) . ?
C47 C52 1.507(6) . ?
C48 C49 1.394(6) . ?
C48 O8 1.389(5) . ?
C49 H49 0.9500 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C50 O7 1.422(7) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C51 O8 1.416(6) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.513(6) . ?
C53 C54 1.393(6) . ?
C53 C58 1.388(6) . ?
C54 C55 1.388(6) . ?
C54 O9 1.385(5) . ?
C55 H55 0.9500 . ?
C55 C56 1.388(6) . ?
C56 C57 1.414(6) . ?
C56 C61 1.502(6) . ?
C57 C58 1.389(6) . ?
C57 O10 1.368(5) . ?
C58 H58 0.9500 . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C59 O9 1.433(6) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C60 O10 1.417(5) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.505(6) . ?
C62 C63 1.403(6) . ?
C62 C67 1.384(6) . ?
C63 C64 1.375(8) . ?
C63 O11 1.376(7) . ?
C64 H64 0.9500 . ?
C64 C65 1.390(8) . ?
C65 C66 1.399(7) . ?
C66 C67 1.395(6) . ?
C66 O12 1.368(6) . ?
C67 H67 0.9500 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C68 O11 1.453(7) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C69 O12 1.417(7) . ?
C70 C71 1.214(13) . ?
C70 C75 1.347(14) . ?
C70 C105 1.641(16) 5_676 ?
C70 C106 1.416(15) 5_676 ?
C70 O13 1.337(12) . ?
C71 C72 1.562(15) . ?
C71 C75 1.306(12) . ?
C71 C76 1.450(15) . ?
C71 O13 1.370(11) . ?
C72 C73 1.604(14) . ?
C72 C75 1.574(11) . ?
C72 C76 1.547(15) . ?
C72 C77 1.581(12) . ?
C72 C78 1.625(15) . ?
C73 C74 1.180(13) . ?
C73 C75 1.339(13) . ?
C73 C78 1.440(13) . ?
C73 H73 1.09(7) . ?
C74 C75 1.332(14) . ?
C74 C104 1.436(15) 5_676 ?
C74 C105 1.729(15) 5_676 ?
C74 H73 1.14(7) . ?
C75 C105 1.612(11) 5_676 ?
C76 C77 1.319(14) . ?
C76 C85 1.217(17) . ?
C76 H76 1.18(7) . ?
C77 C78 1.343(11) . ?
C77 C83 1.346(12) . ?
C77 C84 1.577(10) . ?
C77 C85 1.351(14) . ?
C78 C83 1.237(13) . ?
C78 O14 1.302(10) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C79 O13 1.402(14) . ?
C80 O13 1.32(2) . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C81 O14 1.385(12) . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C82 O14 1.371(15) . ?
C83 C84 1.641(13) . ?
C83 C88 1.378(18) . ?
C83 O14 1.368(10) . ?
C84 C85 1.644(17) . ?
C84 C86 1.685(15) . ?
C84 C87 1.647(10) . ?
C84 C88 1.699(15) . ?
C85 C86 1.431(19) . ?
C85 H76 1.15(7) . ?
C86 C87 1.312(15) . ?
C86 C91 1.087(15) . ?
C86 O15 1.345(11) . ?
C87 C88 1.215(16) . ?
C87 C89 1.307(15) . ?
C87 C90 1.637(12) . ?
C87 C91 1.233(14) . ?
C88 C89 1.029(14) . ?
C88 H88 0.78(8) . ?
C89 C90 1.782(17) . ?
C89 C96 1.423(16) . ?
C89 H88 0.90(9) . ?
C90 C91 1.542(16) . ?
C90 C94 1.419(15) . ?
C90 C95 1.551(11) . ?
C90 C96 1.694(16) . ?
C91 C94 1.478(15) . ?
C91 O15 1.415(12) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C92 O15 1.203(18) . ?
C93 O15 1.348(13) . ?
C94 C95 1.258(13) . ?
C94 C101 1.281(14) . ?
C94 H94 0.96(8) . ?
C95 C96 1.408(12) . ?
C95 C99 1.258(14) . ?
C95 C100 1.552(10) . ?
C95 C101 1.432(14) . ?
C96 C99 1.304(14) . ?
C96 O16 1.330(10) . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C97 O16 1.496(15) . ?
C98 O16 1.348(14) . ?
C99 C100 1.462(15) . ?
C99 C107 1.420(14) . ?
C99 O16 1.463(12) . ?
C100 C101 1.715(16) . ?
C100 C102 1.797(15) . ?
C100 C107 1.542(16) . ?
C100 C108 1.634(10) . ?
C101 C102 1.440(15) . ?
C101 H94 0.92(7) . ?
C102 C104 0.999(12) . ?
C102 C108 1.322(15) . ?
C102 O17 1.241(11) . ?
C103 H10A 0.9800 . ?
C103 H10B 0.9800 . ?
C103 H10C 0.9800 . ?
C103 O17 1.292(8) . ?
C104 C74 1.436(15) 5_676 ?
C104 C105 1.740(15) . ?
C104 C108 1.264(15) . ?
C104 O17 1.353(12) . ?
C105 C70 1.641(16) 5_676 ?
C105 C74 1.730(15) 5_676 ?
C105 C75 1.612(11) 5_676 ?
C105 C106 1.648(16) . ?
C105 C108 1.642(11) . ?
C106 C70 1.416(15) 5_676 ?
C106 C107 1.182(14) . ?
C106 C108 1.313(15) . ?
C106 H106 1.03(7) . ?
C107 C108 1.248(13) . ?
C107 H106 1.05(7) . ?
C109 H109 0.9500 . ?
C109 C110 1.403(7) . ?
C109 C110 1.403(7) 2_655 ?
C110 H110 0.9500 . ?
C110 C111 1.285(10) . ?
C111 H111 0.9500 . ?
C111 C112 1.338(7) . ?
C112 C111 1.338(7) 2_655 ?
C112 H112 0.9500 . ?
O2 H2A 0.8400 . ?

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
C2 C1 C6 120.0 . . ?
C2 C1 C7 100.0(16) . . ?
C6 C1 C7 138.2(16) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 C1 120.0 . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 120.0 . . ?
C4 C3 C2 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 H5 120.0 . . ?
C1 C6 H6 120.0 . . ?
C5 C6 C1 120.0 . . ?
C5 C6 H6 120.0 . . ?
C8 C7 C1 126(2) . . ?
O1A C7 C1 93(3) . . ?
O1A C7 C8 111(3) . . ?
O1B C7 C1 119(3) . . ?
O1B C7 C8 106(2) . . ?
C7 C8 H8A 108.0 . . ?
C7 C8 H8B 108.0 . . ?
H8A C8 H8B 107.3 . . ?
C9 C8 C7 117(2) . . ?
C9 C8 H8A 108.0 . . ?
C9 C8 H8B 108.0 . . ?
C8 C9 H9A 107.8 . . ?
C8 C9 H9B 107.8 . . ?
H9A C9 H9B 107.2 . . ?
C10 C9 C8 117.9(15) . . ?
C10 C9 H9A 107.8 . . ?
C10 C9 H9B 107.8 . . ?
C9 C10 H10D 106.9 . . ?
C9 C10 H10E 106.9 . . ?
C9 C10 C11 121.6(14) . . ?
H10D C10 H10E 106.7 . . ?
C11 C10 H10D 106.9 . . ?
C11 C10 H10E 106.9 . . ?
C10 C11 H11A 104.9 . . ?
C10 C11 H11B 104.9 . . ?
H11A C11 H11B 105.8 . . ?
C12 C11 C10 129.4(12) . . ?
C12 C11 H11A 104.9 . . ?
C12 C11 H11B 104.9 . . ?
C11 C12 H12A 104.3 . . ?
C11 C12 H12B 104.3 . . ?
H12A C12 H12B 105.6 . . ?
C13 C12 C11 131.7(12) . . ?
C13 C12 H12A 104.3 . . ?
C13 C12 H12B 104.3 . . ?
C12 C13 H13A 106.2 . . ?
C12 C13 H13B 106.2 . . ?
H13A C13 H13B 106.4 . . ?
C14 C13 C12 124.5(11) . . ?
C14 C13 H13A 106.2 . . ?
C14 C13 H13B 106.2 . . ?
C13 C14 H14A 105.6 . . ?
C13 C14 H14B 105.6 . . ?
C13 C14 C15 126.7(11) . . ?
H14A C14 H14B 106.1 . . ?
C15 C14 H14A 105.6 . . ?
C15 C14 H14B 105.6 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C17 C16 C21 120.0 . . ?
C17 C16 C22 111.7(10) . . ?
C21 C16 C22 128.3(10) . . ?
C16 C17 H17 120.0 . . ?
C16 C17 C18 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 H18 120.0 . . ?
C19 C18 C17 120.0 . . ?
C19 C18 H18 120.0 . . ?
C18 C19 H19 120.0 . . ?
C18 C19 C20 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 120.0 . . ?
C21 C20 H20 120.0 . . ?
C16 C21 H21 120.0 . . ?
C20 C21 C16 120.0 . . ?
C20 C21 H21 120.0 . . ?
C16 C22 H22 105.8 . . ?
C23 C22 C16 123.4(10) . . ?
C23 C22 H22 105.8 . . ?
C23 C22 O2 118.8(13) . . ?
O2 C22 C16 95.5(13) . . ?
O2 C22 H22 105.8 . . ?
C22 C23 H23A 106.9 . . ?
C22 C23 H23B 106.9 . . ?
C22 C23 C24 121.9(7) . . ?
H23A C23 H23B 106.7 . . ?
C24 C23 H23A 106.9 . . ?
C24 C23 H23B 106.9 . . ?
C23 C24 H24A 106.7 . . ?
C23 C24 H24B 106.7 . . ?
C24 C24 C23 122.5(8) 5_657 . ?
C24 C24 H24A 106.7 5_657 . ?
C24 C24 H24B 106.7 5_657 . ?
H24A C24 H24B 106.6 . . ?
H25A C25 H25B 108.0 . . ?
C26 C25 H25A 109.3 . . ?
C26 C25 H25B 109.3 . . ?
C26 C25 C65 111.6(4) . . ?
C65 C25 H25A 109.3 . . ?
C65 C25 H25B 109.3 . . ?
C27 C26 C25 121.0(6) . . ?
C31 C26 C25 121.3(5) . . ?
C31 C26 C27 117.7(5) . . ?
C28 C27 C26 120.6(6) . . ?
O3 C27 C26 114.8(5) . . ?
O3 C27 C28 124.5(5) . . ?
C27 C28 H28 119.3 . . ?
C27 C28 C29 121.5(5) . . ?
C29 C28 H28 119.3 . . ?
C28 C29 C30 118.2(5) . . ?
C28 C29 C34 120.7(4) . . ?
C30 C29 C34 121.0(5) . . ?
C31 C30 C29 119.4(6) . . ?
O4 C30 C29 116.1(5) . . ?
O4 C30 C31 124.5(5) . . ?
C26 C31 H31 118.7 . . ?
C30 C31 C26 122.5(5) . . ?
C30 C31 H31 118.7 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O3 C32 H32A 109.5 . . ?
O3 C32 H32B 109.5 . . ?
O3 C32 H32C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O4 C33 H33A 109.5 . . ?
O4 C33 H33B 109.5 . . ?
O4 C33 H33C 109.5 . . ?
C29 C34 H34A 109.2 . . ?
C29 C34 H34B 109.2 . . ?
C29 C34 C35 112.2(3) . . ?
H34A C34 H34B 107.9 . . ?
C35 C34 H34A 109.2 . . ?
C35 C34 H34B 109.2 . . ?
C36 C35 C34 120.5(4) . . ?
C40 C35 C34 120.5(4) . . ?
C40 C35 C36 118.9(4) . . ?
C35 C36 C37 119.8(4) . . ?
O5 C36 C35 116.8(4) . . ?
O5 C36 C37 123.4(4) . . ?
C36 C37 H37 119.3 . . ?
C36 C37 C38 121.4(4) . . ?
C38 C37 H37 119.3 . . ?
C37 C38 C43 120.1(4) . . ?
C39 C38 C37 117.8(4) . . ?
C39 C38 C43 122.0(4) . . ?
C40 C39 C38 120.5(4) . . ?
C40 C39 O6 123.6(4) . . ?
O6 C39 C38 115.9(4) . . ?
C35 C40 H40 119.3 . . ?
C39 C40 C35 121.5(4) . . ?
C39 C40 H40 119.3 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O5 C41 H41A 109.5 . . ?
O5 C41 H41B 109.5 . . ?
O5 C41 H41C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O6 C42 H42A 109.5 . . ?
O6 C42 H42B 109.5 . . ?
O6 C42 H42C 109.5 . . ?
C38 C43 H43A 109.2 . . ?
C38 C43 H43B 109.2 . . ?
C38 C43 C44 112.2(3) . . ?
H43A C43 H43B 107.9 . . ?
C44 C43 H43A 109.2 . . ?
C44 C43 H43B 109.2 . . ?
C45 C44 C43 121.0(4) . . ?
C45 C44 C49 118.5(4) . . ?
C49 C44 C43 120.4(4) . . ?
C44 C45 C46 120.7(4) . . ?
C44 C45 O7 117.4(4) . . ?
O7 C45 C46 121.9(4) . . ?
C45 C46 H46 119.4 . . ?
C45 C46 C47 121.2(4) . . ?
C47 C46 H46 119.4 . . ?
C46 C47 C52 120.5(4) . . ?
C48 C47 C46 117.3(4) . . ?
C48 C47 C52 122.2(4) . . ?
C47 C48 C49 121.0(4) . . ?
C47 C48 O8 115.6(4) . . ?
O8 C48 C49 123.4(4) . . ?
C44 C49 C48 121.3(4) . . ?
C44 C49 H49 119.3 . . ?
C48 C49 H49 119.3 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O7 C50 H50A 109.5 . . ?
O7 C50 H50B 109.5 . . ?
O7 C50 H50C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O8 C51 H51A 109.5 . . ?
O8 C51 H51B 109.5 . . ?
O8 C51 H51C 109.5 . . ?
C47 C52 H52A 109.1 . . ?
C47 C52 H52B 109.1 . . ?
C47 C52 C53 112.6(3) . . ?
H52A C52 H52B 107.8 . . ?
C53 C52 H52A 109.1 . . ?
C53 C52 H52B 109.1 . . ?
C54 C53 C52 121.9(4) . . ?
C58 C53 C52 120.1(4) . . ?
C58 C53 C54 118.1(4) . . ?
C55 C54 C53 120.7(4) . . ?
O9 C54 C53 116.3(4) . . ?
O9 C54 C55 123.0(4) . . ?
C54 C55 H55 119.1 . . ?
C56 C55 C54 121.7(4) . . ?
C56 C55 H55 119.1 . . ?
C55 C56 C57 117.5(4) . . ?
C55 C56 C61 121.6(4) . . ?
C57 C56 C61 120.8(4) . . ?
C58 C57 C56 120.3(4) . . ?
O10 C57 C56 115.6(4) . . ?
O10 C57 C58 124.1(4) . . ?
C53 C58 C57 121.7(4) . . ?
C53 C58 H58 119.2 . . ?
C57 C58 H58 119.2 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
O9 C59 H59A 109.5 . . ?
O9 C59 H59B 109.5 . . ?
O9 C59 H59C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O10 C60 H60A 109.5 . . ?
O10 C60 H60B 109.5 . . ?
O10 C60 H60C 109.5 . . ?
C56 C61 H61A 109.3 . . ?
C56 C61 H61B 109.3 . . ?
C56 C61 C62 111.5(3) . . ?
H61A C61 H61B 108.0 . . ?
C62 C61 H61A 109.3 . . ?
C62 C61 H61B 109.3 . . ?
C63 C62 C61 121.8(5) . . ?
C67 C62 C61 120.4(4) . . ?
C67 C62 C63 117.7(5) . . ?
C64 C63 C62 120.8(5) . . ?
C64 C63 O11 123.0(5) . . ?
O11 C63 C62 116.2(5) . . ?
C63 C64 H64 119.4 . . ?
C63 C64 C65 121.3(5) . . ?
C65 C64 H64 119.4 . . ?
C64 C65 C25 121.1(5) . . ?
C64 C65 C66 118.7(5) . . ?
C66 C65 C25 120.2(6) . . ?
C67 C66 C65 119.4(5) . . ?
O12 C66 C65 116.8(5) . . ?
O12 C66 C67 123.8(4) . . ?
C62 C67 C66 122.0(4) . . ?
C62 C67 H67 119.0 . . ?
C66 C67 H67 119.0 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
O11 C68 H68A 109.5 . . ?
O11 C68 H68B 109.5 . . ?
O11 C68 H68C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
O12 C69 H69A 109.5 . . ?
O12 C69 H69B 109.5 . . ?
O12 C69 H69C 109.5 . . ?
C71 C70 C75 61.1(8) . . ?
C71 C70 C105 122.1(12) . 5_676 ?
C71 C70 C106 163.0(10) . 5_676 ?
C71 C70 O13 64.8(7) . . ?
C75 C70 C105 64.4(7) . 5_676 ?
C75 C70 C106 116.9(10) . 5_676 ?
C106 C70 C105 64.7(8) 5_676 5_676 ?
O13 C70 C75 122.7(8) . . ?
O13 C70 C105 143.7(8) . 5_676 ?
O13 C70 C106 120.4(12) . 5_676 ?
C70 C71 C72 128.6(11) . . ?
C70 C71 C75 64.5(9) . . ?
C70 C71 C76 159.5(10) . . ?
C70 C71 O13 61.9(8) . . ?
C75 C71 C72 65.9(6) . . ?
C75 C71 C76 116.4(9) . . ?
C75 C71 O13 123.3(8) . . ?
C76 C71 C72 61.7(7) . . ?
O13 C71 C72 148.9(8) . . ?
O13 C71 C76 120.2(10) . . ?
C71 C72 C73 95.5(8) . . ?
C71 C72 C75 49.2(5) . . ?
C71 C72 C77 99.0(7) . . ?
C71 C72 C78 121.7(7) . . ?
C73 C72 C78 53.0(6) . . ?
C75 C72 C73 49.9(5) . . ?
C75 C72 C77 116.2(6) . . ?
C75 C72 C78 96.7(6) . . ?
C76 C72 C71 55.6(7) . . ?
C76 C72 C73 119.9(8) . . ?
C76 C72 C75 97.3(7) . . ?
C76 C72 C77 49.8(6) . . ?
C76 C72 C78 95.5(8) . . ?
C77 C72 C73 95.9(7) . . ?
C77 C72 C78 49.5(5) . . ?
C72 C73 H73 169(4) . . ?
C74 C73 C72 127.3(13) . . ?
C74 C73 C75 63.5(9) . . ?
C74 C73 C78 150.9(9) . . ?
C74 C73 H73 60(4) . . ?
C75 C73 C72 63.9(7) . . ?
C75 C73 C78 118.6(8) . . ?
C75 C73 H73 123(4) . . ?
C78 C73 C72 64.3(6) . . ?
C78 C73 H73 113(4) . . ?
C73 C74 C75 64.1(9) . . ?
C73 C74 C104 173.8(11) . 5_676 ?
C73 C74 C105 118.8(11) . 5_676 ?
C73 C74 H73 56(4) . . ?
C75 C74 C104 117.7(11) . 5_676 ?
C75 C74 C105 62.0(7) . 5_676 ?
C75 C74 H73 120(4) . . ?
C104 C74 C105 66.0(7) 5_676 5_676 ?
C104 C74 H73 122(4) 5_676 . ?
C105 C74 H73 148(4) 5_676 . ?
C70 C75 C72 118.0(7) . . ?
C70 C75 C105 66.7(6) . 5_676 ?
C71 C75 C70 54.4(6) . . ?
C71 C75 C72 64.9(6) . . ?
C71 C75 C73 124.8(7) . . ?
C71 C75 C74 158.0(7) . . ?
C71 C75 C105 118.1(7) . 5_676 ?
C72 C75 C105 148.8(6) . 5_676 ?
C73 C75 C70 166.8(7) . . ?
C73 C75 C72 66.2(6) . . ?
C73 C75 C105 116.9(7) . 5_676 ?
C74 C75 C70 122.3(7) . . ?
C74 C75 C72 118.6(7) . . ?
C74 C75 C73 52.4(6) . . ?
C74 C75 C105 71.2(6) . 5_676 ?
C71 C76 C72 62.7(7) . . ?
C71 C76 H76 120(4) . . ?
C72 C76 H76 155(3) . . ?
C77 C76 C71 119.4(9) . . ?
C77 C76 C72 66.4(7) . . ?
C77 C76 H76 120(4) . . ?
C85 C76 C71 160.0(10) . . ?
C85 C76 C72 129.2(13) . . ?
C85 C76 C77 64.3(10) . . ?
C85 C76 H76 57(4) . . ?
C76 C77 C72 63.7(6) . . ?
C76 C77 C78 123.9(7) . . ?
C76 C77 C83 159.8(7) . . ?
C76 C77 C84 118.9(7) . . ?
C76 C77 C85 54.2(7) . . ?
C78 C77 C72 67.0(6) . . ?
C78 C77 C83 54.8(6) . . ?
C78 C77 C84 117.2(7) . . ?
C78 C77 C85 165.0(7) . . ?
C83 C77 C72 121.5(7) . . ?
C83 C77 C84 67.7(6) . . ?
C83 C77 C85 120.8(8) . . ?
C84 C77 C72 149.5(6) . . ?
C85 C77 C72 116.8(9) . . ?
C85 C77 C84 67.8(7) . . ?
C73 C78 C72 62.7(7) . . ?
C77 C78 C72 63.6(6) . . ?
C77 C78 C73 116.4(9) . . ?
C83 C78 C72 126.0(10) . . ?
C83 C78 C73 153.7(9) . . ?
C83 C78 C77 62.7(7) . . ?
C83 C78 O14 65.2(7) . . ?
O14 C78 C72 153.9(8) . . ?
O14 C78 C73 119.4(9) . . ?
O14 C78 C77 124.0(7) . . ?
H79A C79 H79B 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
O13 C79 H79A 109.5 . . ?
O13 C79 H79B 109.5 . . ?
O13 C79 H79C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
O14 C81 H81A 109.5 . . ?
O14 C81 H81B 109.5 . . ?
O14 C81 H81C 109.5 . . ?
H82A C82 H82B 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
O14 C82 H82A 109.5 . . ?
O14 C82 H82B 109.5 . . ?
O14 C82 H82C 109.5 . . ?
C77 C83 C84 62.8(6) . . ?
C77 C83 C88 117.9(9) . . ?
C77 C83 O14 118.7(8) . . ?
C78 C83 C77 62.5(7) . . ?
C78 C83 C84 119.6(10) . . ?
C78 C83 C88 167.2(9) . . ?
C78 C83 O14 59.7(6) . . ?
C88 C83 C84 67.9(7) . . ?
O14 C83 C84 138.0(7) . . ?
O14 C83 C88 123.0(10) . . ?
C77 C84 C83 49.4(5) . . ?
C77 C84 C85 49.5(6) . . ?
C77 C84 C86 93.2(7) . . ?
C77 C84 C87 110.2(5) . . ?
C77 C84 C88 90.8(6) . . ?
C83 C84 C85 91.1(7) . . ?
C83 C84 C86 108.1(6) . . ?
C83 C84 C87 86.9(6) . . ?
C83 C84 C88 48.7(7) . . ?
C85 C84 C86 50.9(8) . . ?
C85 C84 C87 90.8(7) . . ?
C85 C84 C88 106.9(7) . . ?
C86 C84 C88 83.0(8) . . ?
C87 C84 C86 46.4(6) . . ?
C87 C84 C88 42.6(6) . . ?
C76 C85 C77 61.5(9) . . ?
C76 C85 C84 120.8(12) . . ?
C76 C85 C86 163.4(10) . . ?
C76 C85 H76 60(4) . . ?
C77 C85 C84 62.6(7) . . ?
C77 C85 C86 116.9(11) . . ?
C77 C85 H76 120(4) . . ?
C84 C85 H76 149(4) . . ?
C86 C85 C84 66.0(8) . . ?
C86 C85 H76 123(4) . . ?
C85 C86 C84 63.1(7) . . ?
C87 C86 C84 65.3(7) . . ?
C87 C86 C85 117.3(10) . . ?
C87 C86 O15 127.6(11) . . ?
C91 C86 C84 123.9(14) . . ?
C91 C86 C85 162.0(11) . . ?
C91 C86 C87 61.0(11) . . ?
C91 C86 O15 70.2(9) . . ?
O15 C86 C84 143.2(8) . . ?
O15 C86 C85 115.0(12) . . ?
C86 C87 C84 68.3(7) . . ?
C86 C87 C90 112.1(8) . . ?
C88 C87 C84 71.0(8) . . ?
C88 C87 C86 125.1(9) . . ?
C88 C87 C89 48.0(7) . . ?
C88 C87 C90 121.4(9) . . ?
C88 C87 C91 157.2(7) . . ?
C89 C87 C84 114.8(8) . . ?
C89 C87 C86 163.5(7) . . ?
C89 C87 C90 73.5(8) . . ?
C90 C87 C84 150.9(5) . . ?
C91 C87 C84 116.8(8) . . ?
C91 C87 C86 50.5(6) . . ?
C91 C87 C89 128.3(9) . . ?
C91 C87 C90 63.2(7) . . ?
C83 C88 C84 63.4(7) . . ?
C83 C88 H88 114(8) . . ?
C84 C88 H88 135(6) . . ?
C87 C88 C83 121.2(11) . . ?
C87 C88 C84 66.5(7) . . ?
C87 C88 H88 123(8) . . ?
C89 C88 C83 165.7(16) . . ?
C89 C88 C84 130.8(15) . . ?
C89 C88 C87 70.7(14) . . ?
C89 C88 H88 58(7) . . ?
C87 C89 C90 61.8(7) . . ?
C87 C89 C96 116.8(10) . . ?
C87 C89 H88 105(6) . . ?
C88 C89 C87 61.3(13) . . ?
C88 C89 C90 123.0(16) . . ?
C88 C89 C96 156.0(11) . . ?
C88 C89 H88 47(6) . . ?
C90 C89 H88 155(5) . . ?
C96 C89 C90 62.6(7) . . ?
C96 C89 H88 138(6) . . ?
C87 C90 C89 44.7(6) . . ?
C87 C90 C96 88.6(7) . . ?
C91 C90 C87 45.5(6) . . ?
C91 C90 C89 86.6(8) . . ?
C91 C90 C95 100.9(8) . . ?
C91 C90 C96 115.0(8) . . ?
C94 C90 C87 97.4(8) . . ?
C94 C90 C89 114.9(8) . . ?
C94 C90 C91 59.7(9) . . ?
C94 C90 C95 49.9(6) . . ?
C94 C90 C96 95.5(8) . . ?
C95 C90 C87 113.4(7) . . ?
C95 C90 C89 92.9(7) . . ?
C95 C90 C96 51.2(6) . . ?
C96 C90 C89 48.3(7) . . ?
C86 C91 C87 68.5(11) . . ?
C86 C91 C90 137.2(15) . . ?
C86 C91 C94 161.4(11) . . ?
C86 C91 O15 63.4(8) . . ?
C87 C91 C90 71.3(8) . . ?
C87 C91 C94 115.8(10) . . ?
C87 C91 O15 128.2(10) . . ?
C94 C91 C90 56.0(7) . . ?
O15 C91 C90 141.6(9) . . ?
O15 C91 C94 115.9(11) . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
O15 C92 H92A 109.5 . . ?
O15 C92 H92B 109.5 . . ?
O15 C92 H92C 109.5 . . ?
C90 C94 C91 64.3(8) . . ?
C90 C94 H94 154(5) . . ?
C91 C94 H94 124(5) . . ?
C95 C94 C90 70.5(8) . . ?
C95 C94 C91 121.1(9) . . ?
C95 C94 C101 68.7(9) . . ?
C95 C94 H94 113(5) . . ?
C101 C94 C90 136.7(14) . . ?
C101 C94 C91 154.4(10) . . ?
C101 C94 H94 46(5) . . ?
C90 C95 C100 146.8(6) . . ?
C94 C95 C90 59.6(7) . . ?
C94 C95 C96 120.1(7) . . ?
C94 C95 C100 122.7(8) . . ?
C94 C95 C101 56.4(7) . . ?
C96 C95 C90 69.7(7) . . ?
C96 C95 C100 117.2(8) . . ?
C96 C95 C101 161.6(6) . . ?
C99 C95 C90 125.6(8) . . ?
C99 C95 C94 165.7(7) . . ?
C99 C95 C96 58.3(6) . . ?
C99 C95 C100 61.7(7) . . ?
C99 C95 C101 119.8(7) . . ?
C101 C95 C90 114.5(8) . . ?
C101 C95 C100 70.0(7) . . ?
C89 C96 C90 69.1(7) . . ?
C95 C96 C89 117.5(9) . . ?
C95 C96 C90 59.2(6) . . ?
C99 C96 C89 159.4(10) . . ?
C99 C96 C90 112.5(10) . . ?
C99 C96 C95 55.1(8) . . ?
C99 C96 O16 67.5(8) . . ?
O16 C96 C89 122.9(10) . . ?
O16 C96 C90 147.8(9) . . ?
O16 C96 C95 119.6(8) . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
O16 C97 H97A 109.5 . . ?
O16 C97 H97B 109.5 . . ?
O16 C97 H97C 109.5 . . ?
C95 C99 C96 66.6(8) . . ?
C95 C99 C100 69.1(8) . . ?
C95 C99 C107 121.5(10) . . ?
C95 C99 O16 120.6(8) . . ?
C96 C99 C100 131.8(13) . . ?
C96 C99 C107 160.4(10) . . ?
C96 C99 O16 57.1(6) . . ?
C107 C99 C100 64.7(7) . . ?
C107 C99 O16 117.9(12) . . ?
O16 C99 C100 143.9(8) . . ?
C95 C100 C101 51.7(5) . . ?
C95 C100 C102 94.1(6) . . ?
C95 C100 C108 113.9(6) . . ?
C99 C100 C95 49.2(6) . . ?
C99 C100 C101 93.9(7) . . ?
C99 C100 C102 113.5(7) . . ?
C99 C100 C107 56.3(8) . . ?
C99 C100 C108 95.4(7) . . ?
C101 C100 C102 48.4(6) . . ?
C107 C100 C95 98.1(7) . . ?
C107 C100 C101 112.6(7) . . ?
C107 C100 C102 86.9(7) . . ?
C107 C100 C108 46.2(5) . . ?
C108 C100 C101 88.3(6) . . ?
C108 C100 C102 45.0(5) . . ?
C94 C101 C95 54.9(8) . . ?
C94 C101 C100 110.2(11) . . ?
C94 C101 C102 165.2(10) . . ?
C94 C101 H94 48(5) . . ?
C95 C101 C100 58.3(6) . . ?
C95 C101 C102 117.7(11) . . ?
C95 C101 H94 102(5) . . ?
C100 C101 H94 143(5) . . ?
C102 C101 C100 68.8(8) . . ?
C102 C101 H94 141(6) . . ?
C101 C102 C100 62.8(7) . . ?
C104 C102 C100 124.9(16) . . ?
C104 C102 C101 155.5(10) . . ?
C104 C102 C108 64.2(12) . . ?
C104 C102 O17 73.4(10) . . ?
C108 C102 C100 60.9(6) . . ?
C108 C102 C101 115.3(10) . . ?
O17 C102 C100 149.1(8) . . ?
O17 C102 C101 112.1(13) . . ?
O17 C102 C108 132.7(10) . . ?
H10A C103 H10B 109.5 . . ?
H10A C103 H10C 109.5 . . ?
H10B C103 H10C 109.5 . . ?
O17 C103 H10A 109.5 . . ?
O17 C103 H10B 109.5 . . ?
O17 C103 H10C 109.5 . . ?
C74 C104 C105 65.2(7) 5_676 . ?
C102 C104 C74 166.8(14) . 5_676 ?
C102 C104 C105 127.7(14) . . ?
C102 C104 C108 70.4(13) . . ?
C102 C104 O17 61.5(9) . . ?
C108 C104 C74 118.9(10) . 5_676 ?
C108 C104 C105 64.0(7) . . ?
C108 C104 O17 127.5(10) . . ?
O17 C104 C74 112.3(12) . 5_676 ?
O17 C104 C105 136.1(8) . . ?
C70 C105 C74 88.2(7) 5_676 5_676 ?
C70 C105 C104 107.4(7) 5_676 . ?
C70 C105 C106 51.0(7) 5_676 . ?
C70 C105 C108 91.7(6) 5_676 . ?
C74 C105 C104 48.9(6) 5_676 . ?
C75 C105 C70 48.9(5) 5_676 5_676 ?
C75 C105 C74 46.8(5) 5_676 5_676 ?
C75 C105 C104 89.8(6) 5_676 . ?
C75 C105 C106 92.5(7) 5_676 . ?
C75 C105 C108 110.0(6) 5_676 . ?
C106 C105 C74 106.5(7) . 5_676 ?
C106 C105 C104 84.5(7) . . ?
C108 C105 C74 87.2(6) . 5_676 ?
C108 C105 C104 43.8(5) . . ?
C108 C105 C106 47.1(6) . . ?
C70 C106 C105 64.2(8) 5_676 . ?
C70 C106 H106 128(5) 5_676 . ?
C105 C106 H106 146(4) . . ?
C107 C106 C70 162.1(10) . 5_676 ?
C107 C106 C105 123.5(14) . . ?
C107 C106 C108 59.8(10) . . ?
C107 C106 H106 56(4) . . ?
C108 C106 C70 119.2(12) . 5_676 ?
C108 C106 C105 66.2(8) . . ?
C108 C106 H106 112(5) . . ?
C99 C107 C100 59.0(7) . . ?
C99 C107 H106 125(5) . . ?
C100 C107 H106 144(4) . . ?
C106 C107 C99 163.4(10) . . ?
C106 C107 C100 132.8(13) . . ?
C106 C107 C108 65.4(10) . . ?
C106 C107 H106 55(4) . . ?
C108 C107 C99 118.4(11) . . ?
C108 C107 C100 70.8(8) . . ?
C108 C107 H106 117(5) . . ?
C100 C108 C105 148.1(6) . . ?
C102 C108 C100 74.0(7) . . ?
C102 C108 C105 113.2(7) . . ?
C104 C108 C100 119.2(8) . . ?
C104 C108 C102 45.4(6) . . ?
C104 C108 C105 72.3(7) . . ?
C104 C108 C106 124.2(8) . . ?
C106 C108 C100 115.6(8) . . ?
C106 C108 C102 162.9(7) . . ?
C106 C108 C105 66.7(7) . . ?
C107 C108 C100 63.0(7) . . ?
C107 C108 C102 127.3(8) . . ?
C107 C108 C104 156.3(7) . . ?
C107 C108 C105 119.4(8) . . ?
C107 C108 C106 54.9(7) . . ?
C110 C109 H109 122.4 2_655 . ?
C110 C109 H109 122.4 . . ?
C110 C109 C110 115.2(10) 2_655 . ?
C109 C110 H110 119.4 . . ?
C111 C110 C109 121.2(8) . . ?
C111 C110 H110 119.4 . . ?
C110 C111 H111 119.5 . . ?
C110 C111 C112 121.1(9) . . ?
C112 C111 H111 119.5 . . ?
C111 C112 C111 120.1(11) 2_655 . ?
C111 C112 H112 119.9 . . ?
C111 C112 H112 119.9 2_655 . ?
C22 O2 H2A 109.5 . . ?
C27 O3 C32 118.1(4) . . ?
C30 O4 C33 118.3(5) . . ?
C36 O5 C41 118.1(3) . . ?
C39 O6 C42 117.0(4) . . ?
C45 O7 C50 118.3(4) . . ?
C48 O8 C51 117.3(4) . . ?
C54 O9 C59 117.2(4) . . ?
C57 O10 C60 117.8(3) . . ?
C63 O11 C68 117.5(6) . . ?
C66 O12 C69 116.2(4) . . ?
C70 O13 C71 53.3(6) . . ?
C78 O14 C83 55.1(6) . . ?
C83 O14 C81 157.7(9) . . ?
C83 O14 C82 122.8(11) . . ?
C86 O15 C91 46.3(7) . . ?
C86 O15 C93 168.3(10) . . ?
C92 O15 C86 134.1(16) . . ?
C92 O15 C91 163.2(18) . . ?
C93 O15 C91 122.2(9) . . ?
C96 O16 C97 120.1(8) . . ?
C96 O16 C98 176.4(9) . . ?
C96 O16 C99 55.5(7) . . ?
C98 O16 C99 122.0(8) . . ?
C99 O16 C97 172.9(9) . . ?
C102 O17 C103 149.3(9) . . ?
C102 O17 C104 45.0(6) . . ?
C103 O17 C104 145.3(8) . . ?

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
C1 C2 C3 C4 0.0 . . . . ?
C1 C7 C8 C9 -33(4) . . . . ?
C2 C1 C6 C5 0.0 . . . . ?
C2 C1 C7 C8 -76(3) . . . . ?
C2 C1 C7 O1A 165(2) . . . . ?
C2 C1 C7 O1B 67(4) . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C4 C5 C6 C1 0.0 . . . . ?
C6 C1 C2 C3 0.0 . . . . ?
C6 C1 C7 C8 88(4) . . . . ?
C6 C1 C7 O1A -31(3) . . . . ?
C6 C1 C7 O1B -129(3) . . . . ?
C7 C1 C2 C3 167.5(13) . . . . ?
C7 C1 C6 C5 -161.4(19) . . . . ?
C7 C8 C9 C10 -178(2) . . . . ?
C8 C9 C10 C11 -166.0(14) . . . . ?
C9 C10 C11 C12 178.1(12) . . . . ?
C10 C11 C12 C13 -168.5(15) . . . . ?
C11 C12 C13 C14 -172.0(12) . . . . ?
C12 C13 C14 C15 -169.7(16) . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C16 C22 C23 C24 179.4(10) . . . . ?
C17 C16 C21 C20 0.0 . . . . ?
C17 C16 C22 C23 79.5(13) . . . . ?
C17 C16 C22 O2 -150.4(12) . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C18 C19 C20 C21 0.0 . . . . ?
C19 C20 C21 C16 0.0 . . . . ?
C21 C16 C17 C18 0.0 . . . . ?
C21 C16 C22 C23 -99.7(13) . . . . ?
C21 C16 C22 O2 30.4(16) . . . . ?
C22 C16 C17 C18 -179.3(9) . . . . ?
C22 C16 C21 C20 179.1(10) . . . . ?
C22 C23 C24 C24 178.2(11) . . . 5_657 ?
C25 C26 C27 C28 178.9(4) . . . . ?
C25 C26 C27 O3 -1.5(6) . . . . ?
C25 C26 C31 C30 -178.5(4) . . . . ?
C25 C65 C66 C67 179.8(4) . . . . ?
C25 C65 C66 O12 0.3(6) . . . . ?
C26 C25 C65 C64 81.3(7) . . . . ?
C26 C25 C65 C66 -98.5(6) . . . . ?
C26 C27 C28 C29 -0.3(7) . . . . ?
C26 C27 O3 C32 -173.1(5) . . . . ?
C27 C26 C31 C30 0.7(7) . . . . ?
C27 C28 C29 C30 0.6(6) . . . . ?
C27 C28 C29 C34 -177.4(4) . . . . ?
C28 C27 O3 C32 6.5(8) . . . . ?
C28 C29 C30 C31 -0.3(6) . . . . ?
C28 C29 C30 O4 179.6(4) . . . . ?
C28 C29 C34 C35 94.1(5) . . . . ?
C29 C30 C31 C26 -0.4(7) . . . . ?
C29 C30 O4 C33 -170.3(5) . . . . ?
C29 C34 C35 C36 -88.9(5) . . . . ?
C29 C34 C35 C40 88.7(5) . . . . ?
C30 C29 C34 C35 -83.9(5) . . . . ?
C31 C26 C27 C28 -0.3(7) . . . . ?
C31 C26 C27 O3 179.3(4) . . . . ?
C31 C30 O4 C33 9.5(7) . . . . ?
C34 C29 C30 C31 177.7(4) . . . . ?
C34 C29 C30 O4 -2.4(6) . . . . ?
C34 C35 C36 C37 177.1(4) . . . . ?
C34 C35 C36 O5 -2.4(5) . . . . ?
C34 C35 C40 C39 -175.7(4) . . . . ?
C35 C36 C37 C38 -1.0(6) . . . . ?
C35 C36 O5 C41 -175.3(4) . . . . ?
C36 C35 C40 C39 2.0(6) . . . . ?
C36 C37 C38 C39 1.1(6) . . . . ?
C36 C37 C38 C43 -176.2(4) . . . . ?
C37 C36 O5 C41 5.1(6) . . . . ?
C37 C38 C39 C40 0.3(6) . . . . ?
C37 C38 C39 O6 -179.9(3) . . . . ?
C37 C38 C43 C44 82.5(5) . . . . ?
C38 C39 C40 C35 -1.8(6) . . . . ?
C38 C39 O6 C42 -174.7(4) . . . . ?
C38 C43 C44 C45 -88.2(5) . . . . ?
C38 C43 C44 C49 90.3(5) . . . . ?
C39 C38 C43 C44 -94.8(5) . . . . ?
C40 C35 C36 C37 -0.6(6) . . . . ?
C40 C35 C36 O5 179.9(3) . . . . ?
C40 C39 O6 C42 5.1(6) . . . . ?
C43 C38 C39 C40 177.6(4) . . . . ?
C43 C38 C39 O6 -2.6(6) . . . . ?
C43 C44 C45 C46 177.1(4) . . . . ?
C43 C44 C45 O7 -2.1(6) . . . . ?
C43 C44 C49 C48 -177.8(4) . . . . ?
C44 C45 C46 C47 0.1(6) . . . . ?
C44 C45 O7 C50 175.2(5) . . . . ?
C45 C44 C49 C48 0.7(6) . . . . ?
C45 C46 C47 C48 2.0(6) . . . . ?
C45 C46 C47 C52 -178.6(4) . . . . ?
C46 C45 O7 C50 -4.0(7) . . . . ?
C46 C47 C48 C49 -2.7(6) . . . . ?
C46 C47 C48 O8 178.3(3) . . . . ?
C46 C47 C52 C53 89.3(5) . . . . ?
C47 C48 C49 C44 1.4(6) . . . . ?
C47 C48 O8 C51 -168.0(5) . . . . ?
C47 C52 C53 C54 -93.9(5) . . . . ?
C47 C52 C53 C58 85.7(5) . . . . ?
C48 C47 C52 C53 -91.3(5) . . . . ?
C49 C44 C45 C46 -1.4(6) . . . . ?
C49 C44 C45 O7 179.4(4) . . . . ?
C49 C48 O8 C51 13.0(7) . . . . ?
C52 C47 C48 C49 177.9(4) . . . . ?
C52 C47 C48 O8 -1.1(6) . . . . ?
C52 C53 C54 C55 178.3(4) . . . . ?
C52 C53 C54 O9 -0.7(6) . . . . ?
C52 C53 C58 C57 -178.9(4) . . . . ?
C53 C54 C55 C56 0.8(6) . . . . ?
C53 C54 O9 C59 -170.4(5) . . . . ?
C54 C53 C58 C57 0.6(6) . . . . ?
C54 C55 C56 C57 0.5(6) . . . . ?
C54 C55 C56 C61 -176.3(4) . . . . ?
C55 C54 O9 C59 10.7(7) . . . . ?
C55 C56 C57 C58 -1.1(6) . . . . ?
C55 C56 C57 O10 177.9(4) . . . . ?
C55 C56 C61 C62 95.9(5) . . . . ?
C56 C57 C58 C53 0.6(6) . . . . ?
C56 C57 O10 C60 179.3(4) . . . . ?
C56 C61 C62 C63 -88.1(5) . . . . ?
C56 C61 C62 C67 89.4(5) . . . . ?
C57 C56 C61 C62 -80.8(5) . . . . ?
C58 C53 C54 C55 -1.3(6) . . . . ?
C58 C53 C54 O9 179.7(4) . . . . ?
C58 C57 O10 C60 -1.7(6) . . . . ?
C61 C56 C57 C58 175.7(4) . . . . ?
C61 C56 C57 O10 -5.3(6) . . . . ?
C61 C62 C63 C64 177.7(4) . . . . ?
C61 C62 C63 O11 -1.9(6) . . . . ?
C61 C62 C67 C66 -175.9(4) . . . . ?
C62 C63 C64 C65 -1.9(7) . . . . ?
C62 C63 O11 C68 -173.5(5) . . . . ?
C63 C62 C67 C66 1.7(6) . . . . ?
C63 C64 C65 C25 -178.0(4) . . . . ?
C63 C64 C65 C66 1.8(7) . . . . ?
C64 C63 O11 C68 6.9(8) . . . . ?
C64 C65 C66 C67 0.0(6) . . . . ?
C64 C65 C66 O12 -179.6(4) . . . . ?
C65 C25 C26 C27 -84.4(6) . . . . ?
C65 C25 C26 C31 94.7(7) . . . . ?
C65 C66 C67 C62 -1.8(6) . . . . ?
C65 C66 O12 C69 178.9(5) . . . . ?
C67 C62 C63 C64 0.1(7) . . . . ?
C67 C62 C63 O11 -179.5(4) . . . . ?
C67 C66 O12 C69 -0.6(7) . . . . ?
C70 C71 C72 C73 35.9(13) . . . . ?
C70 C71 C72 C75 15.9(10) . . . . ?
C70 C71 C72 C76 158.7(13) . . . . ?
C70 C71 C72 C77 132.9(11) . . . . ?
C70 C71 C72 C78 85.3(14) . . . . ?
C70 C71 C75 C72 -166.3(8) . . . . ?
C70 C71 C75 C73 163.9(8) . . . . ?
C70 C71 C75 C74 89(2) . . . . ?
C70 C71 C75 C105 -21.2(8) . . . 5_676 ?
C70 C71 C76 C72 -126(4) . . . . ?
C70 C71 C76 C77 -89(4) . . . . ?
C70 C71 C76 C85 6(7) . . . . ?
C70 C105 C106 C107 -161.4(14) 5_676 . . . ?
C70 C105 C106 C108 -143.5(9) 5_676 . . . ?
C70 C105 C108 C100 129.1(13) 5_676 . . . ?
C70 C105 C108 C102 -133.8(7) 5_676 . . . ?
C70 C105 C108 C104 -113.8(8) 5_676 . . . ?
C70 C105 C108 C106 27.5(7) 5_676 . . . ?
C70 C105 C108 C107 43.7(9) 5_676 . . . ?
C70 C106 C107 C99 15(10) 5_676 . . . ?
C70 C106 C107 C100 -115(5) 5_676 . . . ?
C70 C106 C107 C108 -92(5) 5_676 . . . ?
C70 C106 C108 C100 177.2(7) 5_676 . . . ?
C70 C106 C108 C102 56(3) 5_676 . . . ?
C70 C106 C108 C104 8.2(13) 5_676 . . . ?
C70 C106 C108 C105 -37.8(8) 5_676 . . . ?
C70 C106 C108 C107 159.4(11) 5_676 . . . ?
C71 C70 C75 C72 14.1(8) . . . . ?
C71 C70 C75 C73 -92(3) . . . . ?
C71 C70 C75 C74 -153.7(8) . . . . ?
C71 C70 C75 C105 159.7(8) . . . 5_676 ?
C71 C72 C73 C74 -22.4(12) . . . . ?
C71 C72 C73 C75 -19.8(6) . . . . ?
C71 C72 C73 C78 126.0(8) . . . . ?
C71 C72 C75 C70 -12.6(8) . . . . ?
C71 C72 C75 C73 153.5(8) . . . . ?
C71 C72 C75 C74 155.6(8) . . . . ?
C71 C72 C75 C105 -103.3(15) . . . 5_676 ?
C71 C72 C76 C77 -145.8(8) . . . . ?
C71 C72 C76 C85 -160.7(14) . . . . ?
C71 C72 C77 C76 28.0(7) . . . . ?
C71 C72 C77 C78 -124.3(8) . . . . ?
C71 C72 C77 C83 -129.6(8) . . . . ?
C71 C72 C77 C84 130.9(13) . . . . ?
C71 C72 C77 C85 39.6(9) . . . . ?
C71 C72 C78 C73 -71.1(10) . . . . ?
C71 C72 C78 C77 73.4(10) . . . . ?
C71 C72 C78 C83 79.5(12) . . . . ?
C71 C72 C78 O14 -172.8(15) . . . . ?
C71 C76 C77 C72 -35.0(8) . . . . ?
C71 C76 C77 C78 -4.0(12) . . . . ?
C71 C76 C77 C83 75(2) . . . . ?
C71 C76 C77 C84 179.4(7) . . . . ?
C71 C76 C77 C85 157.8(11) . . . . ?
C71 C76 C85 C77 -106(4) . . . . ?
C71 C76 C85 C84 -127(4) . . . . ?
C71 C76 C85 C86 -17(8) . . . . ?
C72 C71 C75 C70 166.3(8) . . . . ?
C72 C71 C75 C73 -29.8(8) . . . . ?
C72 C71 C75 C74 -105(2) . . . . ?
C72 C71 C75 C105 145.1(7) . . . 5_676 ?
C72 C71 C76 C77 36.3(8) . . . . ?
C72 C71 C76 C85 131(4) . . . . ?
C72 C71 O13 C70 -119(2) . . . . ?
C72 C73 C74 C75 2.6(9) . . . . ?
C72 C73 C74 C105 -27.8(15) . . . 5_676 ?
C72 C73 C75 C70 112(3) . . . . ?
C72 C73 C75 C71 29.5(8) . . . . ?
C72 C73 C75 C74 -177.7(8) . . . . ?
C72 C73 C75 C105 -145.5(7) . . . 5_676 ?
C72 C73 C78 C77 -35.4(7) . . . . ?
C72 C73 C78 C83 -117(2) . . . . ?
C72 C73 C78 O14 150.4(9) . . . . ?
C72 C76 C77 C78 31.0(8) . . . . ?
C72 C76 C77 C83 110(2) . . . . ?
C72 C76 C77 C84 -145.6(6) . . . . ?
C72 C76 C77 C85 -167.2(8) . . . . ?
C72 C76 C85 C77 15.1(10) . . . . ?
C72 C76 C85 C84 -6.0(17) . . . . ?
C72 C76 C85 C86 104(5) . . . . ?
C72 C77 C78 C73 35.1(7) . . . . ?
C72 C77 C78 C83 -174.5(7) . . . . ?
C72 C77 C78 O14 -150.9(9) . . . . ?
C72 C77 C83 C78 6.0(8) . . . . ?
C72 C77 C83 C84 -147.2(7) . . . . ?
C72 C77 C83 C88 171.5(7) . . . . ?
C72 C77 C83 O14 -15.1(10) . . . . ?
C72 C77 C84 C83 114.7(14) . . . . ?
C72 C77 C84 C85 -105.4(14) . . . . ?
C72 C77 C84 C86 -134.1(13) . . . . ?
C72 C77 C84 C87 -178.3(11) . . . . ?
C72 C77 C84 C88 142.9(13) . . . . ?
C72 C77 C85 C76 -12.8(8) . . . . ?
C72 C77 C85 C84 146.7(6) . . . . ?
C72 C77 C85 C86 -174.1(8) . . . . ?
C72 C78 C83 C77 -6.1(8) . . . . ?
C72 C78 C83 C84 21.3(13) . . . . ?
C72 C78 C83 C88 -101(5) . . . . ?
C72 C78 C83 O14 152.5(10) . . . . ?
C72 C78 O14 C83 -122(2) . . . . ?
C73 C72 C75 C70 -166.1(8) . . . . ?
C73 C72 C75 C71 -153.5(8) . . . . ?
C73 C72 C75 C74 2.1(7) . . . . ?
C73 C72 C75 C105 103.2(14) . . . 5_676 ?
C73 C72 C76 C71 75.0(10) . . . . ?
C73 C72 C76 C77 -70.8(10) . . . . ?
C73 C72 C76 C85 -85.7(14) . . . . ?
C73 C72 C77 C76 124.6(8) . . . . ?
C73 C72 C77 C78 -27.7(6) . . . . ?
C73 C72 C77 C83 -33.0(9) . . . . ?
C73 C72 C77 C84 -132.5(12) . . . . ?
C73 C72 C77 C85 136.2(8) . . . . ?
C73 C72 C78 C77 144.6(7) . . . . ?
C73 C72 C78 C83 150.7(11) . . . . ?
C73 C72 C78 O14 -101.7(19) . . . . ?
C73 C74 C75 C70 165.3(8) . . . . ?
C73 C74 C75 C71 91(2) . . . . ?
C73 C74 C75 C72 -2.4(8) . . . . ?
C73 C74 C75 C105 -149.9(7) . . . 5_676 ?
C73 C78 C83 C77 95(2) . . . . ?
C73 C78 C83 C84 122(2) . . . . ?
C73 C78 C83 C88 0(7) . . . . ?
C73 C78 C83 O14 -106(2) . . . . ?
C73 C78 O14 C83 150.8(10) . . . . ?
C74 C73 C75 C70 -71(3) . . . . ?
C74 C73 C75 C71 -152.8(8) . . . . ?
C74 C73 C75 C72 177.7(8) . . . . ?
C74 C73 C75 C105 32.2(8) . . . 5_676 ?
C74 C73 C78 C72 121(3) . . . . ?
C74 C73 C78 C77 86(3) . . . . ?
C74 C73 C78 C83 4(4) . . . . ?
C74 C73 C78 O14 -88(3) . . . . ?
C74 C104 C105 C70 -71.4(9) 5_676 . . 5_676 ?
C74 C104 C105 C75 -25.0(7) 5_676 . . 5_676 ?
C74 C104 C105 C106 -117.5(8) 5_676 . . . ?
C74 C104 C105 C108 -144.9(9) 5_676 . . . ?
C74 C104 C108 C100 -176.0(7) 5_676 . . . ?
C74 C104 C108 C102 -169.7(12) 5_676 . . . ?
C74 C104 C108 C105 36.6(8) 5_676 . . . ?
C74 C104 C108 C106 -7.4(13) 5_676 . . . ?
C74 C104 C108 C107 -87(2) 5_676 . . . ?
C74 C104 O17 C102 167.0(12) 5_676 . . . ?
C74 C104 O17 C103 33.2(16) 5_676 . . . ?
C74 C105 C106 C70 73.6(9) 5_676 . . 5_676 ?
C74 C105 C106 C107 -87.7(12) 5_676 . . . ?
C74 C105 C106 C108 -69.9(8) 5_676 . . . ?
C74 C105 C108 C100 -142.8(13) 5_676 . . . ?
C74 C105 C108 C102 -45.7(8) 5_676 . . . ?
C74 C105 C108 C104 -25.7(7) 5_676 . . . ?
C74 C105 C108 C106 115.6(8) 5_676 . . . ?
C74 C105 C108 C107 131.8(8) 5_676 . . . ?
C75 C70 C71 C72 -16.1(10) . . . . ?
C75 C70 C71 C76 98(4) . . . . ?
C75 C70 C71 O13 -160.8(7) . . . . ?
C75 C70 O13 C71 20.1(7) . . . . ?
C75 C71 C72 C73 20.0(6) . . . . ?
C75 C71 C72 C76 142.8(8) . . . . ?
C75 C71 C72 C77 117.0(7) . . . . ?
C75 C71 C72 C78 69.4(9) . . . . ?
C75 C71 C76 C72 -38.1(8) . . . . ?
C75 C71 C76 C77 -1.8(12) . . . . ?
C75 C71 C76 C85 93(4) . . . . ?
C75 C71 O13 C70 -20.9(8) . . . . ?
C75 C72 C73 C74 -2.6(9) . . . . ?
C75 C72 C73 C78 145.8(7) . . . . ?
C75 C72 C76 C71 27.5(6) . . . . ?
C75 C72 C76 C77 -118.3(7) . . . . ?
C75 C72 C76 C85 -133.2(11) . . . . ?
C75 C72 C77 C76 76.8(9) . . . . ?
C75 C72 C77 C78 -75.6(8) . . . . ?
C75 C72 C77 C83 -80.9(10) . . . . ?
C75 C72 C77 C84 180(100) . . . . ?
C75 C72 C77 C85 88.3(10) . . . . ?
C75 C72 C78 C73 -25.6(6) . . . . ?
C75 C72 C78 C77 119.0(7) . . . . ?
C75 C72 C78 C83 125.1(9) . . . . ?
C75 C72 C78 O14 -127.3(17) . . . . ?
C75 C73 C74 C105 -30.4(8) . . . 5_676 ?
C75 C73 C78 C72 35.1(7) . . . . ?
C75 C73 C78 C77 -0.4(11) . . . . ?
C75 C73 C78 C83 -82(3) . . . . ?
C75 C73 C78 O14 -174.6(7) . . . . ?
C75 C105 C106 C70 28.2(7) 5_676 . . 5_676 ?
C75 C105 C106 C107 -133.2(11) 5_676 . . . ?
C75 C105 C106 C108 -115.3(7) 5_676 . . . ?
C75 C105 C108 C100 175.5(11) 5_676 . . . ?
C75 C105 C108 C102 -87.4(9) 5_676 . . . ?
C75 C105 C108 C104 -67.4(8) 5_676 . . . ?
C75 C105 C108 C106 73.9(8) 5_676 . . . ?
C75 C105 C108 C107 90.1(9) 5_676 . . . ?
C76 C71 C72 C73 -122.7(8) . . . . ?
C76 C71 C72 C75 -142.8(8) . . . . ?
C76 C71 C72 C77 -25.8(6) . . . . ?
C76 C71 C72 C78 -73.3(10) . . . . ?
C76 C71 C75 C70 -157.2(11) . . . . ?
C76 C71 C75 C72 36.5(7) . . . . ?
C76 C71 C75 C73 6.7(11) . . . . ?
C76 C71 C75 C74 -68(2) . . . . ?
C76 C71 C75 C105 -178.4(7) . . . 5_676 ?
C76 C71 O13 C70 156.6(11) . . . . ?
C76 C72 C73 C74 -75.6(14) . . . . ?
C76 C72 C73 C75 -73.0(10) . . . . ?
C76 C72 C73 C78 72.8(10) . . . . ?
C76 C72 C75 C70 -42.8(10) . . . . ?
C76 C72 C75 C71 -30.2(8) . . . . ?
C76 C72 C75 C73 123.3(8) . . . . ?
C76 C72 C75 C74 125.4(8) . . . . ?
C76 C72 C75 C105 -133.6(13) . . . 5_676 ?
C76 C72 C77 C78 -152.3(7) . . . . ?
C76 C72 C77 C83 -157.6(8) . . . . ?
C76 C72 C77 C84 102.9(14) . . . . ?
C76 C72 C77 C85 11.6(8) . . . . ?
C76 C72 C78 C73 -123.7(8) . . . . ?
C76 C72 C78 C77 20.9(6) . . . . ?
C76 C72 C78 C83 27.0(11) . . . . ?
C76 C72 C78 O14 134.7(17) . . . . ?
C76 C77 C78 C72 -30.1(8) . . . . ?
C76 C77 C78 C73 5.0(11) . . . . ?
C76 C77 C78 C83 155.4(8) . . . . ?
C76 C77 C78 O14 179.0(7) . . . . ?
C76 C77 C83 C78 -93(2) . . . . ?
C76 C77 C83 C84 114(2) . . . . ?
C76 C77 C83 C88 72(2) . . . . ?
C76 C77 C83 O14 -114.3(19) . . . . ?
C76 C77 C84 C83 -158.8(7) . . . . ?
C76 C77 C84 C85 -18.9(8) . . . . ?
C76 C77 C84 C86 -47.5(9) . . . . ?
C76 C77 C84 C87 -91.8(8) . . . . ?
C76 C77 C84 C88 -130.6(8) . . . . ?
C76 C77 C85 C84 159.6(8) . . . . ?
C76 C77 C85 C86 -161.3(12) . . . . ?
C76 C85 C86 C84 -118(5) . . . . ?
C76 C85 C86 C87 -80(5) . . . . ?
C76 C85 C86 C91 -1(9) . . . . ?
C76 C85 C86 O15 103(5) . . . . ?
C77 C72 C73 C74 -122.1(10) . . . . ?
C77 C72 C73 C75 -119.5(7) . . . . ?
C77 C72 C73 C78 26.3(6) . . . . ?
C77 C72 C75 C70 -91.4(10) . . . . ?
C77 C72 C75 C71 -78.8(9) . . . . ?
C77 C72 C75 C73 74.7(8) . . . . ?
C77 C72 C75 C74 76.8(10) . . . . ?
C77 C72 C75 C105 177.8(11) . . . 5_676 ?
C77 C72 C76 C71 145.8(8) . . . . ?
C77 C72 C76 C85 -14.9(10) . . . . ?
C77 C72 C78 C73 -144.6(7) . . . . ?
C77 C72 C78 C83 6.1(8) . . . . ?
C77 C72 C78 O14 113.8(19) . . . . ?
C77 C76 C85 C84 -21.2(9) . . . . ?
C77 C76 C85 C86 89(5) . . . . ?
C77 C78 C83 C84 27.5(7) . . . . ?
C77 C78 C83 C88 -95(5) . . . . ?
C77 C78 C83 O14 158.6(6) . . . . ?
C77 C78 O14 C83 -23.0(7) . . . . ?
C77 C83 C84 C85 -29.4(6) . . . . ?
C77 C83 C84 C86 -78.2(8) . . . . ?
C77 C83 C84 C87 -120.1(6) . . . . ?
C77 C83 C84 C88 -141.0(8) . . . . ?
C77 C83 C88 C84 39.3(7) . . . . ?
C77 C83 C88 C87 4.8(13) . . . . ?
C77 C83 C88 C89 -140(6) . . . . ?
C77 C83 O14 C78 21.6(7) . . . . ?
C77 C84 C85 C76 20.9(9) . . . . ?
C77 C84 C85 C86 -142.0(8) . . . . ?
C77 C84 C86 C85 28.0(6) . . . . ?
C77 C84 C86 C87 -115.1(6) . . . . ?
C77 C84 C86 C91 -132.8(10) . . . . ?
C77 C84 C86 O15 124.5(18) . . . . ?
C77 C84 C87 C86 74.4(8) . . . . ?
C77 C84 C87 C88 -67.8(8) . . . . ?
C77 C84 C87 C89 -87.9(9) . . . . ?
C77 C84 C87 C90 171.3(13) . . . . ?
C77 C84 C87 C91 88.9(8) . . . . ?
C77 C84 C88 C83 -28.5(6) . . . . ?
C77 C84 C88 C87 119.6(7) . . . . ?
C77 C84 C88 C89 151.1(15) . . . . ?
C77 C85 C86 C84 -37.9(8) . . . . ?
C77 C85 C86 C87 0.0(13) . . . . ?
C77 C85 C86 C91 80(5) . . . . ?
C77 C85 C86 O15 -176.9(7) . . . . ?
C78 C72 C73 C74 -148.4(12) . . . . ?
C78 C72 C73 C75 -145.8(7) . . . . ?
C78 C72 C75 C70 -139.3(7) . . . . ?
C78 C72 C75 C71 -126.7(8) . . . . ?
C78 C72 C75 C73 26.8(6) . . . . ?
C78 C72 C75 C74 28.9(9) . . . . ?
C78 C72 C75 C105 130.0(13) . . . 5_676 ?
C78 C72 C76 C71 125.0(8) . . . . ?
C78 C72 C76 C77 -20.8(5) . . . . ?
C78 C72 C76 C85 -35.7(13) . . . . ?
C78 C72 C77 C76 152.3(7) . . . . ?
C78 C72 C77 C83 -5.3(7) . . . . ?
C78 C72 C77 C84 -104.8(14) . . . . ?
C78 C72 C77 C85 163.9(7) . . . . ?
C78 C73 C74 C75 -102(3) . . . . ?
C78 C73 C74 C105 -132(2) . . . 5_676 ?
C78 C73 C75 C70 77(3) . . . . ?
C78 C73 C75 C71 -5.7(11) . . . . ?
C78 C73 C75 C72 -35.2(7) . . . . ?
C78 C73 C75 C74 147.1(10) . . . . ?
C78 C73 C75 C105 179.3(7) . . . 5_676 ?
C78 C77 C83 C84 -153.2(7) . . . . ?
C78 C77 C83 C88 165.6(10) . . . . ?
C78 C77 C83 O14 -21.0(6) . . . . ?
C78 C77 C84 C83 24.5(7) . . . . ?
C78 C77 C84 C85 164.3(8) . . . . ?
C78 C77 C84 C86 135.7(7) . . . . ?
C78 C77 C84 C87 91.5(8) . . . . ?
C78 C77 C84 C88 52.7(8) . . . . ?
C78 C77 C85 C76 88(3) . . . . ?
C78 C77 C85 C84 -112(3) . . . . ?
C78 C77 C85 C86 -73(4) . . . . ?
C78 C83 C84 C77 -27.4(8) . . . . ?
C78 C83 C84 C85 -56.7(10) . . . . ?
C78 C83 C84 C86 -105.6(10) . . . . ?
C78 C83 C84 C87 -147.4(8) . . . . ?
C78 C83 C84 C88 -168.4(11) . . . . ?
C78 C83 C88 C84 128(6) . . . . ?
C78 C83 C88 C87 93(6) . . . . ?
C78 C83 C88 C89 -51(9) . . . . ?
C83 C77 C78 C72 174.5(7) . . . . ?
C83 C77 C78 C73 -150.4(10) . . . . ?
C83 C77 C78 O14 23.5(7) . . . . ?
C83 C77 C84 C85 139.9(7) . . . . ?
C83 C77 C84 C86 111.3(7) . . . . ?
C83 C77 C84 C87 67.0(7) . . . . ?
C83 C77 C84 C88 28.2(7) . . . . ?
C83 C77 C85 C76 156.5(8) . . . . ?
C83 C77 C85 C84 -44.0(7) . . . . ?
C83 C77 C85 C86 -4.8(12) . . . . ?
C83 C84 C85 C76 50.2(11) . . . . ?
C83 C84 C85 C77 29.3(5) . . . . ?
C83 C84 C85 C86 -112.7(7) . . . . ?
C83 C84 C86 C85 76.1(9) . . . . ?
C83 C84 C86 C87 -66.9(8) . . . . ?
C83 C84 C86 C91 -84.6(12) . . . . ?
C83 C84 C86 O15 172.6(17) . . . . ?
C83 C84 C87 C86 118.9(7) . . . . ?
C83 C84 C87 C88 -23.4(7) . . . . ?
C83 C84 C87 C89 -43.5(8) . . . . ?
C83 C84 C87 C90 -144.3(15) . . . . ?
C83 C84 C87 C91 133.3(7) . . . . ?
C83 C84 C88 C87 148.1(8) . . . . ?
C83 C84 C88 C89 179.7(18) . . . . ?
C83 C88 C89 C87 148(6) . . . . ?
C83 C88 C89 C90 152(5) . . . . ?
C83 C88 C89 C96 56(9) . . . . ?
C84 C77 C78 C72 146.5(6) . . . . ?
C84 C77 C78 C73 -178.4(6) . . . . ?
C84 C77 C78 C83 -28.0(7) . . . . ?
C84 C77 C78 O14 -4.4(11) . . . . ?
C84 C77 C83 C78 153.2(7) . . . . ?
C84 C77 C83 C88 -41.2(8) . . . . ?
C84 C77 C83 O14 132.2(8) . . . . ?
C84 C77 C85 C76 -159.6(8) . . . . ?
C84 C77 C85 C86 39.2(8) . . . . ?
C84 C83 C88 C87 -34.5(9) . . . . ?
C84 C83 C88 C89 -179(100) . . . . ?
C84 C83 O14 C78 101.8(14) . . . . ?
C84 C83 O14 C81 -156(2) . . . . ?
C84 C83 O14 C82 -104.3(17) . . . . ?
C84 C85 C86 C87 37.9(8) . . . . ?
C84 C85 C86 C91 118(5) . . . . ?
C84 C85 C86 O15 -139.0(9) . . . . ?
C84 C86 C87 C88 45.0(9) . . . . ?
C84 C86 C87 C89 104(3) . . . . ?
C84 C86 C87 C90 -148.6(6) . . . . ?
C84 C86 C87 C91 -163.2(8) . . . . ?
C84 C86 C91 C87 18.4(9) . . . . ?
C84 C86 C91 C90 -3(2) . . . . ?
C84 C86 C91 C94 126(4) . . . . ?
C84 C86 C91 O15 -141.7(10) . . . . ?
C84 C86 O15 C91 121(2) . . . . ?
C84 C86 O15 C92 -36(3) . . . . ?
C84 C86 O15 C93 134(6) . . . . ?
C84 C87 C88 C83 33.5(8) . . . . ?
C84 C87 C88 C89 -155.2(9) . . . . ?
C84 C87 C89 C88 25.9(9) . . . . ?
C84 C87 C89 C90 -150.1(6) . . . . ?
C84 C87 C89 C96 178.8(7) . . . . ?
C84 C87 C90 C89 111.6(16) . . . . ?
C84 C87 C90 C91 -97.5(16) . . . . ?
C84 C87 C90 C94 -130.3(14) . . . . ?
C84 C87 C90 C95 -180(100) . . . . ?
C84 C87 C90 C96 134.3(14) . . . . ?
C84 C87 C91 C86 -17.5(9) . . . . ?
C84 C87 C91 C90 147.3(6) . . . . ?
C84 C87 C91 C94 -177.8(6) . . . . ?
C84 C87 C91 O15 5.4(12) . . . . ?
C84 C88 C89 C87 -30.6(13) . . . . ?
C84 C88 C89 C90 -26(2) . . . . ?
C84 C88 C89 C96 -123(3) . . . . ?
C85 C76 C77 C72 167.2(8) . . . . ?
C85 C76 C77 C78 -161.8(8) . . . . ?
C85 C76 C77 C83 -83(2) . . . . ?
C85 C76 C77 C84 21.7(8) . . . . ?
C85 C77 C78 C72 -108(3) . . . . ?
C85 C77 C78 C73 -73(4) . . . . ?
C85 C77 C78 C83 78(3) . . . . ?
C85 C77 C78 O14 101(3) . . . . ?
C85 C77 C83 C78 -162.8(8) . . . . ?
C85 C77 C83 C84 44.0(8) . . . . ?
C85 C77 C83 C88 2.8(11) . . . . ?
C85 C77 C83 O14 176.2(7) . . . . ?
C85 C77 C84 C83 -139.9(7) . . . . ?
C85 C77 C84 C86 -28.6(7) . . . . ?
C85 C77 C84 C87 -72.9(8) . . . . ?
C85 C77 C84 C88 -111.7(8) . . . . ?
C85 C84 C86 C87 -143.1(8) . . . . ?
C85 C84 C86 C91 -160.8(13) . . . . ?
C85 C84 C86 O15 97(2) . . . . ?
C85 C84 C87 C86 27.8(7) . . . . ?
C85 C84 C87 C88 -114.5(8) . . . . ?
C85 C84 C87 C89 -134.6(8) . . . . ?
C85 C84 C87 C90 124.6(15) . . . . ?
C85 C84 C87 C91 42.2(8) . . . . ?
C85 C84 C88 C83 -76.2(9) . . . . ?
C85 C84 C88 C87 71.9(9) . . . . ?
C85 C84 C88 C89 103.5(16) . . . . ?
C85 C86 C87 C84 -37.1(8) . . . . ?
C85 C86 C87 C88 7.9(13) . . . . ?
C85 C86 C87 C89 67(3) . . . . ?
C85 C86 C87 C90 174.4(8) . . . . ?
C85 C86 C87 C91 159.7(12) . . . . ?
C85 C86 C91 C87 -89(5) . . . . ?
C85 C86 C91 C90 -111(5) . . . . ?
C85 C86 C91 C94 18(9) . . . . ?
C85 C86 C91 O15 111(5) . . . . ?
C85 C86 O15 C91 -161.4(13) . . . . ?
C85 C86 O15 C92 42(3) . . . . ?
C85 C86 O15 C93 -148(6) . . . . ?
C86 C84 C85 C76 162.9(13) . . . . ?
C86 C84 C85 C77 142.0(8) . . . . ?
C86 C84 C87 C88 -142.3(8) . . . . ?
C86 C84 C87 C89 -162.4(8) . . . . ?
C86 C84 C87 C90 96.9(16) . . . . ?
C86 C84 C87 C91 14.4(7) . . . . ?
C86 C84 C88 C83 -121.6(8) . . . . ?
C86 C84 C88 C87 26.5(6) . . . . ?
C86 C84 C88 C89 58.0(17) . . . . ?
C86 C87 C88 C83 -10.5(14) . . . . ?
C86 C87 C88 C84 -44.0(8) . . . . ?
C86 C87 C88 C89 160.8(9) . . . . ?
C86 C87 C89 C88 -71(3) . . . . ?
C86 C87 C89 C90 113(3) . . . . ?
C86 C87 C89 C96 82(3) . . . . ?
C86 C87 C90 C89 -163.6(8) . . . . ?
C86 C87 C90 C91 -12.6(7) . . . . ?
C86 C87 C90 C94 -45.4(10) . . . . ?
C86 C87 C90 C95 -94.7(10) . . . . ?
C86 C87 C90 C96 -140.8(7) . . . . ?
C86 C87 C91 C90 164.7(9) . . . . ?
C86 C87 C91 C94 -160.3(11) . . . . ?
C86 C87 C91 O15 22.8(8) . . . . ?
C86 C91 C94 C90 -140(5) . . . . ?
C86 C91 C94 C95 -97(5) . . . . ?
C86 C91 C94 C101 9(7) . . . . ?
C86 C91 O15 C92 100(5) . . . . ?
C86 C91 O15 C93 -176.9(15) . . . . ?
C87 C84 C85 C76 137.1(10) . . . . ?
C87 C84 C85 C77 116.2(6) . . . . ?
C87 C84 C85 C86 -25.8(6) . . . . ?
C87 C84 C86 C85 143.1(8) . . . . ?
C87 C84 C86 C91 -17.7(9) . . . . ?
C87 C84 C86 O15 -120(2) . . . . ?
C87 C84 C88 C83 -148.1(8) . . . . ?
C87 C84 C88 C89 31.6(15) . . . . ?
C87 C86 C91 C90 -21.5(13) . . . . ?
C87 C86 C91 C94 107(4) . . . . ?
C87 C86 C91 O15 -160.1(7) . . . . ?
C87 C86 O15 C91 22.1(9) . . . . ?
C87 C86 O15 C92 -134(2) . . . . ?
C87 C86 O15 C93 35(7) . . . . ?
C87 C88 C89 C90 4.2(9) . . . . ?
C87 C88 C89 C96 -92(4) . . . . ?
C87 C89 C90 C91 -20.3(6) . . . . ?
C87 C89 C90 C94 -74.6(11) . . . . ?
C87 C89 C90 C95 -121.1(8) . . . . ?
C87 C89 C90 C96 -148.7(8) . . . . ?
C87 C89 C96 C90 30.8(8) . . . . ?
C87 C89 C96 C95 -4.4(12) . . . . ?
C87 C89 C96 C99 -68(4) . . . . ?
C87 C89 C96 O16 177.1(7) . . . . ?
C87 C90 C91 C86 21.1(13) . . . . ?
C87 C90 C91 C94 -141.5(8) . . . . ?
C87 C90 C91 O15 128.7(18) . . . . ?
C87 C90 C94 C91 26.6(6) . . . . ?
C87 C90 C94 C95 -114.5(7) . . . . ?
C87 C90 C94 C101 -134.9(12) . . . . ?
C87 C90 C95 C94 79.5(10) . . . . ?
C87 C90 C95 C96 -67.5(9) . . . . ?
C87 C90 C95 C99 -84.5(11) . . . . ?
C87 C90 C95 C100 -176.3(11) . . . . ?
C87 C90 C95 C101 93.1(10) . . . . ?
C87 C90 C96 C89 -21.4(6) . . . . ?
C87 C90 C96 C95 122.1(7) . . . . ?
C87 C90 C96 C99 136.5(8) . . . . ?
C87 C90 C96 O16 -140.5(16) . . . . ?
C87 C91 C94 C90 -40.9(9) . . . . ?
C87 C91 C94 C95 2.8(12) . . . . ?
C87 C91 C94 C101 109(3) . . . . ?
C87 C91 O15 C86 -23.8(9) . . . . ?
C87 C91 O15 C92 76(5) . . . . ?
C87 C91 O15 C93 159.3(14) . . . . ?
C88 C83 C84 C77 141.0(8) . . . . ?
C88 C83 C84 C85 111.7(8) . . . . ?
C88 C83 C84 C86 62.8(9) . . . . ?
C88 C83 C84 C87 21.0(6) . . . . ?
C88 C83 O14 C78 -165.3(11) . . . . ?
C88 C83 O14 C81 -63(3) . . . . ?
C88 C83 O14 C82 -11.5(15) . . . . ?
C88 C84 C85 C76 97.1(12) . . . . ?
C88 C84 C85 C77 76.2(8) . . . . ?
C88 C84 C85 C86 -65.8(9) . . . . ?
C88 C84 C86 C85 118.5(8) . . . . ?
C88 C84 C86 C87 -24.6(6) . . . . ?
C88 C84 C86 C91 -42.3(11) . . . . ?
C88 C84 C86 O15 -145.0(19) . . . . ?
C88 C84 C87 C86 142.3(8) . . . . ?
C88 C84 C87 C89 -20.1(7) . . . . ?
C88 C84 C87 C90 -120.9(16) . . . . ?
C88 C84 C87 C91 156.7(8) . . . . ?
C88 C87 C89 C90 -176.0(9) . . . . ?
C88 C87 C89 C96 152.9(12) . . . . ?
C88 C87 C90 C89 3.5(8) . . . . ?
C88 C87 C90 C91 154.4(9) . . . . ?
C88 C87 C90 C94 121.6(10) . . . . ?
C88 C87 C90 C95 72.3(12) . . . . ?
C88 C87 C90 C96 26.3(9) . . . . ?
C88 C87 C91 C86 88(3) . . . . ?
C88 C87 C91 C90 -108(3) . . . . ?
C88 C87 C91 C94 -73(3) . . . . ?
C88 C87 C91 O15 110(2) . . . . ?
C88 C89 C90 C87 -4.2(9) . . . . ?
C88 C89 C90 C91 -24.5(12) . . . . ?
C88 C89 C90 C94 -78.7(14) . . . . ?
C88 C89 C90 C95 -125.2(11) . . . . ?
C88 C89 C90 C96 -152.9(14) . . . . ?
C88 C89 C96 C90 110(4) . . . . ?
C88 C89 C96 C95 75(4) . . . . ?
C88 C89 C96 C99 12(6) . . . . ?
C88 C89 C96 O16 -104(4) . . . . ?
C89 C87 C88 C83 -171.3(13) . . . . ?
C89 C87 C88 C84 155.2(9) . . . . ?
C89 C87 C90 C91 150.9(7) . . . . ?
C89 C87 C90 C94 118.1(9) . . . . ?
C89 C87 C90 C95 68.8(10) . . . . ?
C89 C87 C90 C96 22.8(6) . . . . ?
C89 C87 C91 C86 158.8(9) . . . . ?
C89 C87 C91 C90 -36.4(9) . . . . ?
C89 C87 C91 C94 -1.5(13) . . . . ?
C89 C87 C91 O15 -178.4(8) . . . . ?
C89 C90 C91 C86 41.1(15) . . . . ?
C89 C90 C91 C87 20.0(5) . . . . ?
C89 C90 C91 C94 -121.5(8) . . . . ?
C89 C90 C91 O15 148.7(16) . . . . ?
C89 C90 C94 C91 69.7(10) . . . . ?
C89 C90 C94 C95 -71.4(10) . . . . ?
C89 C90 C94 C101 -91.8(15) . . . . ?
C89 C90 C95 C94 120.6(9) . . . . ?
C89 C90 C95 C96 -26.4(7) . . . . ?
C89 C90 C95 C99 -43.5(10) . . . . ?
C89 C90 C95 C100 -135.2(13) . . . . ?
C89 C90 C95 C101 134.2(8) . . . . ?
C89 C90 C96 C95 143.5(8) . . . . ?
C89 C90 C96 C99 157.9(11) . . . . ?
C89 C90 C96 O16 -119.1(18) . . . . ?
C89 C96 C99 C95 75(3) . . . . ?
C89 C96 C99 C100 100(3) . . . . ?
C89 C96 C99 C107 -44(6) . . . . ?
C89 C96 C99 O16 -125(3) . . . . ?
C89 C96 O16 C97 -13.6(14) . . . . ?
C89 C96 O16 C99 159.9(12) . . . . ?
C90 C87 C88 C83 -175.8(8) . . . . ?
C90 C87 C88 C84 150.7(7) . . . . ?
C90 C87 C88 C89 -4.5(10) . . . . ?
C90 C87 C89 C88 176.0(9) . . . . ?
C90 C87 C89 C96 -31.1(8) . . . . ?
C90 C87 C91 C86 -164.7(9) . . . . ?
C90 C87 C91 C94 35.0(7) . . . . ?
C90 C87 C91 O15 -141.9(11) . . . . ?
C90 C89 C96 C95 -35.2(8) . . . . ?
C90 C89 C96 C99 -99(3) . . . . ?
C90 C89 C96 O16 146.3(10) . . . . ?
C90 C91 C94 C95 43.7(9) . . . . ?
C90 C91 C94 C101 150(3) . . . . ?
C90 C91 O15 C86 -134(2) . . . . ?
C90 C91 O15 C92 -34(6) . . . . ?
C90 C91 O15 C93 50(2) . . . . ?
C90 C94 C95 C96 36.2(8) . . . . ?
C90 C94 C95 C99 116(3) . . . . ?
C90 C94 C95 C100 -140.9(7) . . . . ?
C90 C94 C95 C101 -165.1(8) . . . . ?
C90 C94 C101 C95 20.7(12) . . . . ?
C90 C94 C101 C100 1.2(17) . . . . ?
C90 C94 C101 C102 84(5) . . . . ?
C90 C95 C96 C89 38.8(8) . . . . ?
C90 C95 C96 C99 -163.7(8) . . . . ?
C90 C95 C96 O16 -142.6(10) . . . . ?
C90 C95 C99 C96 18.9(9) . . . . ?
C90 C95 C99 C100 -141.6(8) . . . . ?
C90 C95 C99 C107 178.8(8) . . . . ?
C90 C95 C99 O16 -0.4(12) . . . . ?
C90 C95 C100 C99 112.7(16) . . . . ?
C90 C95 C100 C101 -104.5(15) . . . . ?
C90 C95 C100 C102 -129.5(14) . . . . ?
C90 C95 C100 C107 143.0(14) . . . . ?
C90 C95 C100 C108 -171.5(13) . . . . ?
C90 C95 C101 C94 -14.1(8) . . . . ?
C90 C95 C101 C100 144.4(7) . . . . ?
C90 C95 C101 C102 -179.1(7) . . . . ?
C90 C96 C99 C95 -15.1(8) . . . . ?
C90 C96 C99 C100 9.6(16) . . . . ?
C90 C96 C99 C107 -134(4) . . . . ?
C90 C96 C99 O16 145.1(9) . . . . ?
C90 C96 O16 C97 89.8(19) . . . . ?
C90 C96 O16 C99 -96.8(18) . . . . ?
C91 C86 C87 C84 163.2(8) . . . . ?
C91 C86 C87 C88 -151.8(10) . . . . ?
C91 C86 C87 C89 -92(3) . . . . ?
C91 C86 C87 C90 14.7(8) . . . . ?
C91 C86 O15 C92 -157(2) . . . . ?
C91 C86 O15 C93 13(6) . . . . ?
C91 C87 C88 C83 -81(3) . . . . ?
C91 C87 C88 C84 -114(2) . . . . ?
C91 C87 C88 C89 90(2) . . . . ?
C91 C87 C89 C88 -150.4(10) . . . . ?
C91 C87 C89 C90 33.5(9) . . . . ?
C91 C87 C89 C96 2.5(13) . . . . ?
C91 C87 C90 C89 -150.9(7) . . . . ?
C91 C87 C90 C94 -32.8(8) . . . . ?
C91 C87 C90 C95 -82.1(10) . . . . ?
C91 C87 C90 C96 -128.1(8) . . . . ?
C91 C90 C94 C95 -141.1(8) . . . . ?
C91 C90 C94 C101 -161.5(15) . . . . ?
C91 C90 C95 C94 33.5(8) . . . . ?
C91 C90 C95 C96 -113.5(9) . . . . ?
C91 C90 C95 C99 -130.6(9) . . . . ?
C91 C90 C95 C100 137.7(13) . . . . ?
C91 C90 C95 C101 47.1(10) . . . . ?
C91 C90 C96 C89 -59.7(10) . . . . ?
C91 C90 C96 C95 83.8(10) . . . . ?
C91 C90 C96 C99 98.2(11) . . . . ?
C91 C90 C96 O16 -178.8(15) . . . . ?
C91 C94 C95 C90 -41.4(8) . . . . ?
C91 C94 C95 C96 -5.1(11) . . . . ?
C91 C94 C95 C99 74(3) . . . . ?
C91 C94 C95 C100 177.7(7) . . . . ?
C91 C94 C95 C101 153.5(10) . . . . ?
C91 C94 C101 C95 -118(3) . . . . ?
C91 C94 C101 C100 -137(3) . . . . ?
C91 C94 C101 C102 -54(8) . . . . ?
C94 C90 C91 C86 162.6(15) . . . . ?
C94 C90 C91 C87 141.5(8) . . . . ?
C94 C90 C91 O15 -89.8(17) . . . . ?
C94 C90 C95 C96 -147.0(8) . . . . ?
C94 C90 C95 C99 -164.1(9) . . . . ?
C94 C90 C95 C100 104.2(15) . . . . ?
C94 C90 C95 C101 13.6(7) . . . . ?
C94 C90 C96 C89 -118.7(9) . . . . ?
C94 C90 C96 C95 24.7(6) . . . . ?
C94 C90 C96 C99 39.2(11) . . . . ?
C94 C90 C96 O16 122.2(16) . . . . ?
C94 C91 O15 C86 159.3(12) . . . . ?
C94 C91 O15 C92 -101(5) . . . . ?
C94 C91 O15 C93 -17.5(16) . . . . ?
C94 C95 C96 C89 5.9(11) . . . . ?
C94 C95 C96 C90 -32.9(8) . . . . ?
C94 C95 C96 C99 163.4(8) . . . . ?
C94 C95 C96 O16 -175.5(7) . . . . ?
C94 C95 C99 C96 -88(3) . . . . ?
C94 C95 C99 C100 112(3) . . . . ?
C94 C95 C99 C107 72(3) . . . . ?
C94 C95 C99 O16 -107(3) . . . . ?
C94 C95 C100 C99 -164.1(8) . . . . ?
C94 C95 C100 C101 -21.3(7) . . . . ?
C94 C95 C100 C102 -46.3(9) . . . . ?
C94 C95 C100 C107 -133.8(8) . . . . ?
C94 C95 C100 C108 -88.3(10) . . . . ?
C94 C95 C101 C100 158.5(7) . . . . ?
C94 C95 C101 C102 -165.0(10) . . . . ?
C94 C101 C102 C100 -89(6) . . . . ?
C94 C101 C102 C104 26(8) . . . . ?
C94 C101 C102 C108 -57(6) . . . . ?
C94 C101 C102 O17 125(5) . . . . ?
C95 C90 C91 C86 133.4(13) . . . . ?
C95 C90 C91 C87 112.3(8) . . . . ?
C95 C90 C91 C94 -29.3(7) . . . . ?
C95 C90 C91 O15 -119.0(15) . . . . ?
C95 C90 C94 C91 141.1(8) . . . . ?
C95 C90 C94 C101 -20.4(12) . . . . ?
C95 C90 C96 C89 -143.5(9) . . . . ?
C95 C90 C96 C99 14.4(7) . . . . ?
C95 C90 C96 O16 97.5(17) . . . . ?
C95 C94 C101 C100 -19.4(7) . . . . ?
C95 C94 C101 C102 64(5) . . . . ?
C95 C96 C99 C100 24.8(11) . . . . ?
C95 C96 C99 C107 -119(4) . . . . ?
C95 C96 C99 O16 160.2(7) . . . . ?
C95 C96 O16 C97 167.9(9) . . . . ?
C95 C96 O16 C99 -18.6(7) . . . . ?
C95 C99 C100 C101 -28.4(5) . . . . ?
C95 C99 C100 C102 -74.2(9) . . . . ?
C95 C99 C100 C107 -143.0(8) . . . . ?
C95 C99 C100 C108 -117.0(6) . . . . ?
C95 C99 C107 C100 41.2(8) . . . . ?
C95 C99 C107 C106 -98(6) . . . . ?
C95 C99 C107 C108 0.8(13) . . . . ?
C95 C99 O16 C96 21.2(8) . . . . ?
C95 C99 O16 C98 -155.8(12) . . . . ?
C95 C100 C101 C94 18.7(7) . . . . ?
C95 C100 C101 C102 -145.6(8) . . . . ?
C95 C100 C102 C101 26.4(6) . . . . ?
C95 C100 C102 C104 -126.4(11) . . . . ?
C95 C100 C102 C108 -120.1(7) . . . . ?
C95 C100 C102 O17 114(2) . . . . ?
C95 C100 C107 C99 -27.4(7) . . . . ?
C95 C100 C107 C106 137.9(13) . . . . ?
C95 C100 C107 C108 115.4(7) . . . . ?
C95 C100 C108 C102 70.7(8) . . . . ?
C95 C100 C108 C104 75.4(10) . . . . ?
C95 C100 C108 C105 179(100) . . . . ?
C95 C100 C108 C106 -94.1(9) . . . . ?
C95 C100 C108 C107 -77.8(9) . . . . ?
C95 C101 C102 C100 -32.9(7) . . . . ?
C95 C101 C102 C104 82(4) . . . . ?
C95 C101 C102 C108 -0.6(11) . . . . ?
C95 C101 C102 O17 -179.2(7) . . . . ?
C96 C89 C90 C87 148.7(8) . . . . ?
C96 C89 C90 C91 128.4(8) . . . . ?
C96 C89 C90 C94 74.2(11) . . . . ?
C96 C89 C90 C95 27.7(7) . . . . ?
C96 C90 C91 C86 81.3(15) . . . . ?
C96 C90 C91 C87 60.2(9) . . . . ?
C96 C90 C91 C94 -81.3(9) . . . . ?
C96 C90 C91 O15 -171.1(13) . . . . ?
C96 C90 C94 C91 115.9(8) . . . . ?
C96 C90 C94 C95 -25.2(6) . . . . ?
C96 C90 C94 C101 -45.7(15) . . . . ?
C96 C90 C95 C94 147.0(8) . . . . ?
C96 C90 C95 C99 -17.1(8) . . . . ?
C96 C90 C95 C100 -108.8(15) . . . . ?
C96 C90 C95 C101 160.6(7) . . . . ?
C96 C95 C99 C100 -160.5(8) . . . . ?
C96 C95 C99 C107 159.9(11) . . . . ?
C96 C95 C99 O16 -19.3(7) . . . . ?
C96 C95 C100 C99 18.6(7) . . . . ?
C96 C95 C100 C101 161.5(7) . . . . ?
C96 C95 C100 C102 136.4(7) . . . . ?
C96 C95 C100 C107 49.0(9) . . . . ?
C96 C95 C100 C108 94.4(9) . . . . ?
C96 C95 C101 C94 85(2) . . . . ?
C96 C95 C101 C100 -116(2) . . . . ?
C96 C95 C101 C102 -80(3) . . . . ?
C96 C99 C100 C95 -24.3(10) . . . . ?
C96 C99 C100 C101 -52.7(13) . . . . ?
C96 C99 C100 C102 -98.5(13) . . . . ?
C96 C99 C100 C107 -167.3(14) . . . . ?
C96 C99 C100 C108 -141.4(11) . . . . ?
C96 C99 C107 C100 151(4) . . . . ?
C96 C99 C107 C106 11(8) . . . . ?
C96 C99 C107 C108 110(4) . . . . ?
C96 C99 O16 C98 -176.9(12) . . . . ?
C99 C95 C96 C89 -157.5(11) . . . . ?
C99 C95 C96 C90 163.7(8) . . . . ?
C99 C95 C96 O16 21.1(7) . . . . ?
C99 C95 C100 C101 142.9(7) . . . . ?
C99 C95 C100 C102 117.8(8) . . . . ?
C99 C95 C100 C107 30.4(7) . . . . ?
C99 C95 C100 C108 75.8(9) . . . . ?
C99 C95 C101 C94 163.7(8) . . . . ?
C99 C95 C101 C100 -37.8(7) . . . . ?
C99 C95 C101 C102 -1.3(11) . . . . ?
C99 C96 O16 C97 -173.5(10) . . . . ?
C99 C100 C101 C94 45.9(10) . . . . ?
C99 C100 C101 C95 27.3(6) . . . . ?
C99 C100 C101 C102 -118.3(8) . . . . ?
C99 C100 C102 C101 73.3(10) . . . . ?
C99 C100 C102 C104 -79.5(13) . . . . ?
C99 C100 C102 C108 -73.2(10) . . . . ?
C99 C100 C102 O17 161.3(19) . . . . ?
C99 C100 C107 C106 165.3(16) . . . . ?
C99 C100 C107 C108 142.8(8) . . . . ?
C99 C100 C108 C102 118.2(8) . . . . ?
C99 C100 C108 C104 122.9(9) . . . . ?
C99 C100 C108 C105 -133.3(13) . . . . ?
C99 C100 C108 C106 -46.7(9) . . . . ?
C99 C100 C108 C107 -30.4(8) . . . . ?
C99 C107 C108 C100 36.1(7) . . . . ?
C99 C107 C108 C102 -3.0(13) . . . . ?
C99 C107 C108 C104 -66(2) . . . . ?
C99 C107 C108 C105 179.9(7) . . . . ?
C99 C107 C108 C106 -161.9(11) . . . . ?
C100 C95 C96 C89 -176.8(7) . . . . ?
C100 C95 C96 C90 144.4(7) . . . . ?
C100 C95 C96 C99 -19.3(8) . . . . ?
C100 C95 C96 O16 1.8(10) . . . . ?
C100 C95 C99 C96 160.5(8) . . . . ?
C100 C95 C99 C107 -39.6(8) . . . . ?
C100 C95 C99 O16 141.2(9) . . . . ?
C100 C95 C101 C94 -158.5(7) . . . . ?
C100 C95 C101 C102 36.5(8) . . . . ?
C100 C99 C107 C106 -139(6) . . . . ?
C100 C99 C107 C108 -40.4(8) . . . . ?
C100 C99 O16 C96 117(2) . . . . ?
C100 C99 O16 C98 -59(2) . . . . ?
C100 C101 C102 C104 115(4) . . . . ?
C100 C101 C102 C108 32.3(7) . . . . ?
C100 C101 C102 O17 -146.4(8) . . . . ?
C100 C102 C104 C74 143(6) . . . 5_676 ?
C100 C102 C104 C105 -24.0(18) . . . . ?
C100 C102 C104 C108 6.1(9) . . . . ?
C100 C102 C104 O17 -152.1(10) . . . . ?
C100 C102 C108 C104 -174.2(9) . . . . ?
C100 C102 C108 C105 -147.0(6) . . . . ?
C100 C102 C108 C106 127(3) . . . . ?
C100 C102 C108 C107 35.8(8) . . . . ?
C100 C102 O17 C103 -102(2) . . . . ?
C100 C102 O17 C104 132(2) . . . . ?
C100 C107 C108 C102 -39.1(9) . . . . ?
C100 C107 C108 C104 -102(2) . . . . ?
C100 C107 C108 C105 143.8(7) . . . . ?
C100 C107 C108 C106 162.0(8) . . . . ?
C101 C94 C95 C90 165.1(8) . . . . ?
C101 C94 C95 C96 -158.7(7) . . . . ?
C101 C94 C95 C99 -79(3) . . . . ?
C101 C94 C95 C100 24.2(8) . . . . ?
C101 C95 C96 C89 -68(3) . . . . ?
C101 C95 C96 C90 -107(2) . . . . ?
C101 C95 C96 C99 90(2) . . . . ?
C101 C95 C96 O16 111(2) . . . . ?
C101 C95 C99 C96 -158.7(8) . . . . ?
C101 C95 C99 C100 40.9(8) . . . . ?
C101 C95 C99 C107 1.3(12) . . . . ?
C101 C95 C99 O16 -178.0(6) . . . . ?
C101 C95 C100 C99 -142.9(7) . . . . ?
C101 C95 C100 C102 -25.0(6) . . . . ?
C101 C95 C100 C107 -112.5(8) . . . . ?
C101 C95 C100 C108 -67.0(8) . . . . ?
C101 C100 C102 C104 -152.8(13) . . . . ?
C101 C100 C102 C108 -146.5(8) . . . . ?
C101 C100 C102 O17 88(2) . . . . ?
C101 C100 C107 C99 -79.2(8) . . . . ?
C101 C100 C107 C106 86.2(14) . . . . ?
C101 C100 C107 C108 63.6(8) . . . . ?
C101 C100 C108 C102 24.4(6) . . . . ?
C101 C100 C108 C104 29.1(9) . . . . ?
C101 C100 C108 C105 132.9(13) . . . . ?
C101 C100 C108 C106 -140.5(7) . . . . ?
C101 C100 C108 C107 -124.2(7) . . . . ?
C101 C102 C104 C74 42(10) . . . 5_676 ?
C101 C102 C104 C105 -125(3) . . . . ?
C101 C102 C104 C108 -95(4) . . . . ?
C101 C102 C104 O17 107(4) . . . . ?
C101 C102 C108 C100 -32.9(7) . . . . ?
C101 C102 C108 C104 152.8(11) . . . . ?
C101 C102 C108 C105 -179.9(7) . . . . ?
C101 C102 C108 C106 94(3) . . . . ?
C101 C102 C108 C107 2.9(12) . . . . ?
C101 C102 O17 C103 -28.3(18) . . . . ?
C101 C102 O17 C104 -154.7(12) . . . . ?
C102 C100 C101 C94 164.3(10) . . . . ?
C102 C100 C101 C95 145.6(8) . . . . ?
C102 C100 C107 C99 -121.1(7) . . . . ?
C102 C100 C107 C106 44.2(14) . . . . ?
C102 C100 C107 C108 21.7(5) . . . . ?
C102 C100 C108 C104 4.7(7) . . . . ?
C102 C100 C108 C105 108.5(14) . . . . ?
C102 C100 C108 C106 -164.8(8) . . . . ?
C102 C100 C108 C107 -148.5(7) . . . . ?
C102 C104 C105 C70 105.2(14) . . . 5_676 ?
C102 C104 C105 C74 176.7(17) . . . 5_676 ?
C102 C104 C105 C75 151.6(14) . . . 5_676 ?
C102 C104 C105 C106 59.1(15) . . . . ?
C102 C104 C105 C108 31.7(13) . . . . ?
C102 C104 C108 C100 -6.3(9) . . . . ?
C102 C104 C108 C105 -153.8(9) . . . . ?
C102 C104 C108 C106 162.2(9) . . . . ?
C102 C104 C108 C107 83(2) . . . . ?
C102 C104 O17 C103 -133.9(15) . . . . ?
C104 C74 C75 C70 -8.1(12) 5_676 . . . ?
C104 C74 C75 C71 -82(2) 5_676 . . . ?
C104 C74 C75 C72 -175.7(7) 5_676 . . . ?
C104 C74 C75 C73 -173.3(11) 5_676 . . . ?
C104 C74 C75 C105 36.8(8) 5_676 . . 5_676 ?
C104 C102 C108 C100 174.2(9) . . . . ?
C104 C102 C108 C105 27.3(9) . . . . ?
C104 C102 C108 C106 -59(3) . . . . ?
C104 C102 C108 C107 -150.0(10) . . . . ?
C104 C102 O17 C103 126.3(16) . . . . ?
C104 C105 C106 C70 117.8(8) . . . 5_676 ?
C104 C105 C106 C107 -43.6(12) . . . . ?
C104 C105 C106 C108 -25.7(5) . . . . ?
C104 C105 C108 C100 -117.1(15) . . . . ?
C104 C105 C108 C102 -20.0(7) . . . . ?
C104 C105 C108 C106 141.3(8) . . . . ?
C104 C105 C108 C107 157.4(9) . . . . ?
C105 C70 C71 C72 5.6(17) 5_676 . . . ?
C105 C70 C71 C75 21.7(9) 5_676 . . . ?
C105 C70 C71 C76 119(3) 5_676 . . . ?
C105 C70 C71 O13 -139.1(10) 5_676 . . . ?
C105 C70 C75 C71 -159.7(8) 5_676 . . . ?
C105 C70 C75 C72 -145.6(7) 5_676 . . . ?
C105 C70 C75 C73 109(3) 5_676 . . . ?
C105 C70 C75 C74 46.6(8) 5_676 . . . ?
C105 C70 O13 C71 110.5(18) 5_676 . . . ?
C105 C74 C75 C70 -44.8(8) 5_676 . . . ?
C105 C74 C75 C71 -119(2) 5_676 . . . ?
C105 C74 C75 C72 147.5(7) 5_676 . . . ?
C105 C74 C75 C73 149.9(7) 5_676 . . . ?
C105 C104 C108 C100 147.4(7) . . . . ?
C105 C104 C108 C102 153.8(9) . . . . ?
C105 C104 C108 C106 -44.0(8) . . . . ?
C105 C104 C108 C107 -124(2) . . . . ?
C105 C104 O17 C102 -116.1(17) . . . . ?
C105 C104 O17 C103 110.0(15) . . . . ?
C105 C106 C107 C99 126(5) . . . . ?
C105 C106 C107 C100 -4.5(19) . . . . ?
C105 C106 C107 C108 18.9(9) . . . . ?
C105 C106 C108 C100 -145.0(6) . . . . ?
C105 C106 C108 C102 94(3) . . . . ?
C105 C106 C108 C104 46.1(8) . . . . ?
C105 C106 C108 C107 -162.8(8) . . . . ?
C106 C70 C71 C72 -104(5) 5_676 . . . ?
C106 C70 C71 C75 -88(5) 5_676 . . . ?
C106 C70 C71 C76 10(8) 5_676 . . . ?
C106 C70 C71 O13 112(5) 5_676 . . . ?
C106 C70 C75 C71 160.9(11) 5_676 . . . ?
C106 C70 C75 C72 175.0(8) 5_676 . . . ?
C106 C70 C75 C73 69(3) 5_676 . . . ?
C106 C70 C75 C74 7.3(12) 5_676 . . . ?
C106 C70 C75 C105 -39.4(8) 5_676 . . 5_676 ?
C106 C70 O13 C71 -161.7(12) 5_676 . . . ?
C106 C105 C108 C100 101.5(15) . . . . ?
C106 C105 C108 C102 -161.3(8) . . . . ?
C106 C105 C108 C104 -141.3(8) . . . . ?
C106 C105 C108 C107 16.1(8) . . . . ?
C106 C107 C108 C100 -162.0(8) . . . . ?
C106 C107 C108 C102 158.9(9) . . . . ?
C106 C107 C108 C104 96(2) . . . . ?
C106 C107 C108 C105 -18.2(8) . . . . ?
C107 C99 C100 C95 143.0(8) . . . . ?
C107 C99 C100 C101 114.7(8) . . . . ?
C107 C99 C100 C102 68.8(9) . . . . ?
C107 C99 C100 C108 26.0(6) . . . . ?
C107 C99 O16 C96 -158.1(10) . . . . ?
C107 C99 O16 C98 25.0(14) . . . . ?
C107 C100 C101 C94 101.0(10) . . . . ?
C107 C100 C101 C95 82.3(8) . . . . ?
C107 C100 C101 C102 -63.3(8) . . . . ?
C107 C100 C102 C101 124.3(7) . . . . ?
C107 C100 C102 C104 -28.5(12) . . . . ?
C107 C100 C102 C108 -22.1(5) . . . . ?
C107 C100 C102 O17 -148(2) . . . . ?
C107 C100 C108 C102 148.5(7) . . . . ?
C107 C100 C108 C104 153.2(9) . . . . ?
C107 C100 C108 C105 -103.0(14) . . . . ?
C107 C100 C108 C106 -16.3(7) . . . . ?
C107 C106 C108 C100 17.8(8) . . . . ?
C107 C106 C108 C102 -104(3) . . . . ?
C107 C106 C108 C104 -151.1(9) . . . . ?
C107 C106 C108 C105 162.8(8) . . . . ?
C108 C100 C101 C94 141.2(8) . . . . ?
C108 C100 C101 C95 122.6(7) . . . . ?
C108 C100 C101 C102 -23.0(6) . . . . ?
C108 C100 C102 C101 146.5(8) . . . . ?
C108 C100 C102 C104 -6.3(10) . . . . ?
C108 C100 C102 O17 -126(2) . . . . ?
C108 C100 C107 C99 -142.8(8) . . . . ?
C108 C100 C107 C106 22.5(11) . . . . ?
C108 C102 C104 C74 136(7) . . . 5_676 ?
C108 C102 C104 C105 -30.1(11) . . . . ?
C108 C102 C104 O17 -158.2(7) . . . . ?
C108 C102 O17 C103 153.3(12) . . . . ?
C108 C102 O17 C104 27.0(9) . . . . ?
C108 C104 C105 C70 73.5(8) . . . 5_676 ?
C108 C104 C105 C74 144.9(9) . . . 5_676 ?
C108 C104 C105 C75 119.9(7) . . . 5_676 ?
C108 C104 C105 C106 27.4(6) . . . . ?
C108 C104 O17 C102 -26.1(9) . . . . ?
C108 C104 O17 C103 -160.0(11) . . . . ?
C108 C105 C106 C70 143.5(9) . . . 5_676 ?
C108 C105 C106 C107 -17.9(9) . . . . ?
C108 C106 C107 C99 107(6) . . . . ?
C108 C106 C107 C100 -23.4(12) . . . . ?
C109 C110 C111 C112 1.3(11) . . . . ?
C110 C109 C110 C111 -0.6(6) 2_655 . . . ?
C110 C111 C112 C111 -0.6(6) . . . 2_655 ?
O2 C22 C23 C24 59.8(18) . . . . ?
O3 C27 C28 C29 -179.9(4) . . . . ?
O4 C30 C31 C26 179.8(4) . . . . ?
O5 C36 C37 C38 178.5(4) . . . . ?
O6 C39 C40 C35 178.4(4) . . . . ?
O7 C45 C46 C47 179.2(4) . . . . ?
O8 C48 C49 C44 -179.6(4) . . . . ?
O9 C54 C55 C56 179.6(4) . . . . ?
O10 C57 C58 C53 -178.3(4) . . . . ?
O11 C63 C64 C65 177.7(4) . . . . ?
O12 C66 C67 C62 177.7(4) . . . . ?
O13 C70 C71 C72 144.7(11) . . . . ?
O13 C70 C71 C75 160.8(7) . . . . ?
O13 C70 C71 C76 -102(4) . . . . ?
O13 C70 C75 C71 -20.8(8) . . . . ?
O13 C70 C75 C72 -6.7(11) . . . . ?
O13 C70 C75 C73 -112(3) . . . . ?
O13 C70 C75 C74 -174.4(7) . . . . ?
O13 C70 C75 C105 138.9(10) . . . 5_676 ?
O13 C71 C72 C73 135.0(17) . . . . ?
O13 C71 C72 C75 115.0(18) . . . . ?
O13 C71 C72 C76 -102.2(19) . . . . ?
O13 C71 C72 C77 -128.0(16) . . . . ?
O13 C71 C72 C78 -175.6(14) . . . . ?
O13 C71 C75 C70 20.4(7) . . . . ?
O13 C71 C75 C72 -145.9(10) . . . . ?
O13 C71 C75 C73 -175.7(7) . . . . ?
O13 C71 C75 C74 109(2) . . . . ?
O13 C71 C75 C105 -0.8(11) . . . 5_676 ?
O13 C71 C76 C72 144.3(9) . . . . ?
O13 C71 C76 C77 -179.5(7) . . . . ?
O13 C71 C76 C85 -84(4) . . . . ?
O14 C78 C83 C77 -158.6(6) . . . . ?
O14 C78 C83 C84 -131.1(8) . . . . ?
O14 C78 C83 C88 106(5) . . . . ?
O14 C83 C84 C77 -103.7(13) . . . . ?
O14 C83 C84 C85 -133.0(13) . . . . ?
O14 C83 C84 C86 178.1(12) . . . . ?
O14 C83 C84 C87 136.3(12) . . . . ?
O14 C83 C84 C88 115.3(15) . . . . ?
O14 C83 C88 C84 -133.8(9) . . . . ?
O14 C83 C88 C87 -168.3(7) . . . . ?
O14 C83 C88 C89 47(6) . . . . ?
O15 C86 C87 C84 139.4(11) . . . . ?
O15 C86 C87 C88 -175.7(9) . . . . ?
O15 C86 C87 C89 -116(3) . . . . ?
O15 C86 C87 C90 -9.2(12) . . . . ?
O15 C86 C87 C91 -23.9(9) . . . . ?
O15 C86 C91 C87 160.1(7) . . . . ?
O15 C86 C91 C90 138.6(14) . . . . ?
O15 C86 C91 C94 -92(4) . . . . ?
O15 C91 C94 C90 136.4(9) . . . . ?
O15 C91 C94 C95 -179.9(7) . . . . ?
O15 C91 C94 C101 -74(3) . . . . ?
O16 C96 C99 C95 -160.2(7) . . . . ?
O16 C96 C99 C100 -135.4(11) . . . . ?
O16 C96 C99 C107 81(4) . . . . ?
O16 C99 C100 C95 -113.7(18) . . . . ?
O16 C99 C100 C101 -142.1(17) . . . . ?
O16 C99 C100 C102 172.0(15) . . . . ?
O16 C99 C100 C107 103.2(19) . . . . ?
O16 C99 C100 C108 129.2(16) . . . . ?
O16 C99 C107 C100 -139.5(9) . . . . ?
O16 C99 C107 C106 81(6) . . . . ?
O16 C99 C107 C108 -180.0(7) . . . . ?
O17 C102 C104 C74 -65(7) . . . 5_676 ?
O17 C102 C104 C105 128.1(13) . . . . ?
O17 C102 C104 C108 158.2(7) . . . . ?
O17 C102 C108 C100 145.4(11) . . . . ?
O17 C102 C108 C104 -28.9(9) . . . . ?
O17 C102 C108 C105 -1.6(12) . . . . ?
O17 C102 C108 C106 -88(3) . . . . ?
O17 C102 C108 C107 -178.8(9) . . . . ?
O17 C104 C105 C70 -168.5(13) . . . 5_676 ?
O17 C104 C105 C74 -97.1(16) . . . 5_676 ?
O17 C104 C105 C75 -122.1(14) . . . 5_676 ?
O17 C104 C105 C106 145.4(14) . . . . ?
O17 C104 C105 C108 118.0(15) . . . . ?
O17 C104 C108 C100 17.9(12) . . . . ?
O17 C104 C108 C102 24.3(8) . . . . ?
O17 C104 C108 C105 -129.5(10) . . . . ?
O17 C104 C108 C106 -173.5(8) . . . . ?
O17 C104 C108 C107 107(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1942604'
loop_
_audit_author_name
_audit_author_address
'Lingyi Shen'
;Northwest University
China
;
_audit_update_record             
;
2019-07-23 deposited with the CCDC.	2020-01-07 downloaded from the CCDC.
;
_audit_creation_date             2019-04-19
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C22.57 H45.49 Br0.36 Mg2 O2, C45 H50 O10'
_chemical_formula_sum            'C67.57 H98.78 Br0.36 Mg2 O12'
_chemical_formula_weight         1180.46
_chemical_absolute_configuration ?
_chemical_melting_point          ?
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'
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'
Br Br -0.2901 2.4595 '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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 1 21 1'
_space_group_name_Hall           'P 2yb'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'

_cell_length_a                   13.565(3)
_cell_length_b                   12.450(3)
_cell_length_c                   20.554(4)
_cell_angle_alpha                90
_cell_angle_beta                 107.915(3)
_cell_angle_gamma                90
_cell_volume                     3302.9(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    8068
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      24.45
_cell_measurement_theta_min      2.19
_shelx_estimated_absorpt_T_max   0.940
_shelx_estimated_absorpt_T_min   0.912
_exptl_absorpt_coefficient_mu    0.312
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.4622
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1229 before and 0.0668 after correction.
The Ratio of minimum to maximum transmission is 0.6202.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.187
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1274
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   0.7452
_exptl_transmission_factor_min   0.4622
_diffrn_reflns_av_R_equivalents  0.0383
_diffrn_reflns_av_unetI/netI     0.0656
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            20588
_diffrn_reflns_point_group_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        24.999
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_min         1.939
_diffrn_ambient_temperature      153.15
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.992
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.908
_reflns_Friedel_fraction_full    0.997
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                8704
_reflns_number_total             11320
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         0.504
_refine_diff_density_min         -1.078
_refine_diff_density_rms         0.083
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.43(4)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     755
_refine_ls_number_reflns         11320
_refine_ls_number_restraints     80
_refine_ls_R_factor_all          0.0996
_refine_ls_R_factor_gt           0.0768
_refine_ls_restrained_S_all      1.075
_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)+(0.1675P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2181
_refine_ls_wR_factor_ref         0.2354
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.57(4)
 0.43(4)
2. 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
3. Restrained distances
 C13-C14 = C14-C15 = C15-C16
 1.54 with sigma of 0.02
 C5-C6
 1.54 with sigma of 0.01
 C7-C8
 1.54 with sigma of 0.02
 C13-C15
 2.52 with sigma of 0.04
4. Rigid bond restraints
 C13, C14, C15, C16
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C5, C6
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
 C7, C8
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
5. Uiso/Uaniso restraints and constraints
C13 \\sim C14 \\sim C15 \\sim C16: within 2A with sigma of 0.001 and sigma for
terminal atoms of 0.002
Uanis(C13) \\sim Ueq, Uanis(C14) \\sim Ueq, Uanis(C15) \\sim Ueq, Uanis(C16)
\\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
Uanis(C12) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C17) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C18) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C15) = Uanis(C16)
Uanis(C14) = Uanis(C15)
Uanis(C13) = Uanis(Br1)
6. Others
 Sof(C13)=Sof(C14)=Sof(H14A)=Sof(H14B)=Sof(C15)=Sof(H15A)=Sof(H15B)=Sof(C16)=
 Sof(H16A)=Sof(H16B)=Sof(H16C)=1-FVAR(1)
 Sof(Br1)=FVAR(1)
7.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C6(H6A,H6B), C7(H7A,H7B), C9(H9A,H9B),
 C10(H10A,H10B), C11(H11A,H11B), C14(H14A,H14B), C15(H15A,H15B), C17(H17A,H17B),
  C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B), C22(H22A,
 H22B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,H25B), C34(H34A,H34B),
 C43(H43A,H43B), C52(H52A,H52B), C61(H61A,H61B)
7.b Aromatic/amide H refined with riding coordinates:
 C27(H27), C30(H30), C36(H36), C39(H39), C45(H45), C48(H48), C54(H54),
 C57(H57), C63(H63), C66(H66)
7.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C8(H8A,H8B,H8C), C12(H12A,H12B,H12C), C16(H16A,H16B,H16C),
 C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C41(H41A,H41B,H41C), C42(H42A,H42B,
 H42C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C59(H59A,H59B,H59C), C60(H60A,
 H60B,H60C), C68(H68A,H68B,H68C), C69(H69A,H69B,H69C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.3240(3) 1.0825(3) 0.3617(2) 0.0880(8) Uani 0.358(4) 1 d . . P A 1
C1 C 0.2817(9) 1.2212(8) 0.1800(6) 0.077(3) Uani 1 1 d . . . . .
H1A H 0.3465 1.2556 0.1781 0.092 Uiso 1 1 calc R . . . .
H1B H 0.2415 1.2031 0.1323 0.092 Uiso 1 1 calc R . . . .
C2 C 0.2236(10) 1.3028(9) 0.2023(6) 0.089(3) Uani 1 1 d . . . . .
H2A H 0.2627 1.3205 0.2502 0.107 Uiso 1 1 calc R . . . .
H2B H 0.1575 1.2697 0.2029 0.107 Uiso 1 1 calc R . . . .
C3 C 0.1966(11) 1.4097(9) 0.1633(7) 0.096(4) Uani 1 1 d . . . . .
H3A H 0.1637 1.3933 0.1142 0.115 Uiso 1 1 calc R . . . .
H3B H 0.2621 1.4483 0.1674 0.115 Uiso 1 1 calc R . . . .
C4 C 0.1244(14) 1.4859(15) 0.1867(11) 0.150(7) Uani 1 1 d . . . . .
H4A H 0.1573 1.5058 0.2346 0.224 Uiso 1 1 calc GR . . . .
H4B H 0.0586 1.4495 0.1820 0.224 Uiso 1 1 calc GR . . . .
H4C H 0.1116 1.5507 0.1582 0.224 Uiso 1 1 calc GR . . . .
C5 C 0.2496(6) 0.9065(6) 0.1871(5) 0.060(2) Uani 1 1 d D U . . .
C6 C 0.1850(7) 0.9476(9) 0.1186(5) 0.077(2) Uani 1 1 d D U . . .
H6A H 0.1142 0.9617 0.1208 0.093 Uiso 1 1 calc R . . . .
H6B H 0.2142 1.0172 0.1101 0.093 Uiso 1 1 calc R . . . .
C7 C 0.1768(8) 0.8760(11) 0.0596(7) 0.102(4) Uani 1 1 d D U . . .
H7A H 0.1406 0.8089 0.0645 0.122 Uiso 1 1 calc R . . . .
H7B H 0.2470 0.8568 0.0583 0.122 Uiso 1 1 calc R . . . .
C8 C 0.1172(9) 0.9324(10) -0.0067(7) 0.103(4) Uani 1 1 d D U . . .
H8A H 0.1558 0.9960 -0.0130 0.155 Uiso 1 1 calc GR . . . .
H8B H 0.0490 0.9543 -0.0043 0.155 Uiso 1 1 calc GR . . . .
H8C H 0.1085 0.8832 -0.0452 0.155 Uiso 1 1 calc GR . . . .
C9 C 0.2563(8) 0.7748(9) 0.3606(6) 0.077(3) Uani 1 1 d . . . . .
H9A H 0.2925 0.7967 0.4083 0.092 Uiso 1 1 calc R . . . .
H9B H 0.1883 0.7447 0.3596 0.092 Uiso 1 1 calc R . . . .
C10 C 0.3166(9) 0.6902(10) 0.3416(6) 0.091(4) Uani 1 1 d . . . . .
H10A H 0.3860 0.7188 0.3448 0.109 Uiso 1 1 calc R . . . .
H10B H 0.2822 0.6700 0.2933 0.109 Uiso 1 1 calc R . . . .
C11 C 0.3296(14) 0.5905(16) 0.3855(10) 0.165(9) Uani 1 1 d . . . . .
H11A H 0.2620 0.5696 0.3905 0.198 Uiso 1 1 calc R . . . .
H11B H 0.3779 0.6057 0.4315 0.198 Uiso 1 1 calc R . . . .
C12 C 0.3745(16) 0.4928(16) 0.3509(11) 0.159(7) Uani 1 1 d . U . . .
H12A H 0.3452 0.4969 0.3010 0.239 Uiso 1 1 calc GR . . . .
H12B H 0.3555 0.4241 0.3670 0.239 Uiso 1 1 calc GR . . . .
H12C H 0.4502 0.4983 0.3638 0.239 Uiso 1 1 calc GR . . . .
C13 C 0.2977(14) 1.0732(17) 0.3244(11) 0.0880(8) Uani 0.642(4) 1 d D U P A 2
C14 C 0.4030(13) 1.0527(16) 0.3908(8) 0.0926(7) Uani 0.642(4) 1 d D U P A 2
H14A H 0.4125 0.9768 0.4057 0.111 Uiso 0.642(4) 1 calc R . P A 2
H14B H 0.4671 1.0815 0.3839 0.111 Uiso 0.642(4) 1 calc R . P A 2
C15 C 0.3582(15) 1.1273(13) 0.4396(8) 0.0926(7) Uani 0.642(4) 1 d D U P A 2
H15A H 0.3872 1.2009 0.4446 0.111 Uiso 0.642(4) 1 calc R . P A 2
H15B H 0.2816 1.1302 0.4244 0.111 Uiso 0.642(4) 1 calc R . P A 2
C16 C 0.3997(14) 1.0633(15) 0.5007(8) 0.0926(7) Uani 0.642(4) 1 d D U P A 2
H16A H 0.3667 0.9924 0.4938 0.139 Uiso 0.642(4) 1 calc GR . P A 2
H16B H 0.3857 1.0991 0.5394 0.139 Uiso 0.642(4) 1 calc GR . P A 2
H16C H 0.4746 1.0550 0.5102 0.139 Uiso 0.642(4) 1 calc GR . P A 2
C17 C 0.5391(9) 0.9584(11) 0.2754(9) 0.125(5) Uani 1 1 d . U . . .
H17A H 0.5449 0.9601 0.3246 0.150 Uiso 1 1 calc R . . . .
H17B H 0.5068 0.8894 0.2561 0.150 Uiso 1 1 calc R . . . .
C18 C 0.6365(8) 0.9666(9) 0.2675(6) 0.085(3) Uani 1 1 d . U . . .
H18A H 0.6526 0.9005 0.2460 0.102 Uiso 1 1 calc R . . . .
H18B H 0.6894 0.9754 0.3127 0.102 Uiso 1 1 calc R . . . .
C19 C 0.6381(6) 1.0585(6) 0.2247(4) 0.0476(17) Uani 1 1 d . . . . .
H19A H 0.6497 1.0353 0.1816 0.057 Uiso 1 1 calc R . . . .
H19B H 0.6942 1.1086 0.2487 0.057 Uiso 1 1 calc R . . . .
C20 C 0.5359(6) 1.1116(6) 0.2103(4) 0.0455(17) Uani 1 1 d . . . . .
H20A H 0.5438 1.1846 0.2303 0.055 Uiso 1 1 calc R . . . .
H20B H 0.5016 1.1173 0.1604 0.055 Uiso 1 1 calc R . . . .
C21 C -0.0042(7) 0.8836(7) 0.2369(5) 0.066(2) Uani 1 1 d . . . . .
H21A H -0.0070 0.8283 0.2709 0.079 Uiso 1 1 calc R . . . .
H21B H 0.0084 0.8481 0.1971 0.079 Uiso 1 1 calc R . . . .
C22 C -0.1023(7) 0.9487(6) 0.2154(4) 0.057(2) Uani 1 1 d . . . . .
H22A H -0.1640 0.9038 0.2117 0.068 Uiso 1 1 calc R . . . .
H22B H -0.1111 0.9860 0.1715 0.068 Uiso 1 1 calc R . . . .
C23 C -0.0818(7) 1.0271(7) 0.2744(4) 0.057(2) Uani 1 1 d . . . . .
H23A H -0.1250 1.0923 0.2608 0.069 Uiso 1 1 calc R . . . .
H23B H -0.0968 0.9938 0.3141 0.069 Uiso 1 1 calc R . . . .
C24 C 0.0279(6) 1.0534(6) 0.2910(4) 0.0470(17) Uani 1 1 d . . . . .
H24A H 0.0375 1.1205 0.2679 0.056 Uiso 1 1 calc R . . . .
H24B H 0.0593 1.0627 0.3410 0.056 Uiso 1 1 calc R . . . .
C25 C 0.2057(5) 0.1816(5) 0.5946(3) 0.0363(14) Uani 1 1 d . . . . .
H25A H 0.2607 0.1501 0.5782 0.044 Uiso 1 1 calc R . . . .
H25B H 0.1415 0.1396 0.5746 0.044 Uiso 1 1 calc R . . . .
C26 C 0.1872(5) 0.2967(5) 0.5701(3) 0.0326(14) Uani 1 1 d . . . . .
C27 C 0.0905(5) 0.3449(5) 0.5605(3) 0.0312(13) Uani 1 1 d . . . . .
H27 H 0.0359 0.3036 0.5677 0.037 Uiso 1 1 calc R . . . .
C28 C 0.0723(5) 0.4516(5) 0.5408(3) 0.0315(13) Uani 1 1 d . . . . .
C29 C 0.1535(5) 0.5144(5) 0.5306(3) 0.0326(14) Uani 1 1 d . . . . .
C30 C 0.2480(5) 0.4669(5) 0.5397(3) 0.0343(14) Uani 1 1 d . . . . .
H30 H 0.3022 0.5081 0.5319 0.041 Uiso 1 1 calc R . . . .
C31 C 0.2674(5) 0.3595(5) 0.5601(3) 0.0348(14) Uani 1 1 d . . . . .
C32 C -0.1070(6) 0.4397(5) 0.5325(4) 0.0452(17) Uani 1 1 d . . . . .
H32A H -0.0932 0.4081 0.5781 0.068 Uiso 1 1 calc GR . . . .
H32B H -0.1179 0.3823 0.4984 0.068 Uiso 1 1 calc GR . . . .
H32C H -0.1691 0.4848 0.5223 0.068 Uiso 1 1 calc GR . . . .
C33 C 0.4286(10) 0.3518(11) 0.5413(9) 0.129(6) Uani 1 1 d . . . . .
H33A H 0.4409 0.4281 0.5527 0.193 Uiso 1 1 calc GR . . . .
H33B H 0.3986 0.3440 0.4916 0.193 Uiso 1 1 calc GR . . . .
H33C H 0.4943 0.3126 0.5568 0.193 Uiso 1 1 calc GR . . . .
C34 C 0.1353(6) 0.6331(5) 0.5119(3) 0.0370(15) Uani 1 1 d . . . . .
H34A H 0.0644 0.6428 0.4801 0.044 Uiso 1 1 calc R . . . .
H34B H 0.1850 0.6572 0.4884 0.044 Uiso 1 1 calc R . . . .
C35 C 0.1487(5) 0.7017(4) 0.5759(3) 0.0299(13) Uani 1 1 d . . . . .
C36 C 0.0652(5) 0.7290(4) 0.5973(3) 0.0291(13) Uani 1 1 d . . . . .
H36 H -0.0020 0.7056 0.5712 0.035 Uiso 1 1 calc R . . . .
C37 C 0.0762(5) 0.7899(4) 0.6560(3) 0.0328(14) Uani 1 1 d . . . . .
C38 C 0.1745(5) 0.8263(4) 0.6944(3) 0.0338(14) Uani 1 1 d . . . . .
C39 C 0.2575(5) 0.8025(5) 0.6719(3) 0.0388(15) Uani 1 1 d . . . . .
H39 H 0.3241 0.8288 0.6970 0.047 Uiso 1 1 calc R . . . .
C40 C 0.2472(5) 0.7401(5) 0.6128(3) 0.0347(14) Uani 1 1 d . . . . .
C41 C -0.1064(6) 0.8186(6) 0.6300(3) 0.0438(16) Uani 1 1 d . . . . .
H41A H -0.1300 0.7451 0.6167 0.066 Uiso 1 1 calc GR . . . .
H41B H -0.1035 0.8587 0.5896 0.066 Uiso 1 1 calc GR . . . .
H41C H -0.1549 0.8539 0.6500 0.066 Uiso 1 1 calc GR . . . .
C42 C 0.4188(8) 0.7758(10) 0.6116(5) 0.079(3) Uani 1 1 d . . . . .
H42A H 0.4523 0.7632 0.6605 0.118 Uiso 1 1 calc GR . . . .
H42B H 0.4016 0.8521 0.6039 0.118 Uiso 1 1 calc GR . . . .
H42C H 0.4661 0.7549 0.5861 0.118 Uiso 1 1 calc GR . . . .
C43 C 0.1908(6) 0.8874(5) 0.7605(3) 0.0401(15) Uani 1 1 d . . . . .
H43A H 0.1245 0.9208 0.7603 0.048 Uiso 1 1 calc R . . . .
H43B H 0.2414 0.9458 0.7631 0.048 Uiso 1 1 calc R . . . .
C44 C 0.2298(5) 0.8166(5) 0.8233(3) 0.0358(15) Uani 1 1 d . . . . .
C45 C 0.1580(5) 0.7611(5) 0.8478(3) 0.0374(15) Uani 1 1 d . . . . .
H45 H 0.0860 0.7694 0.8250 0.045 Uiso 1 1 calc R . . . .
C46 C 0.1905(5) 0.6943(5) 0.9048(3) 0.0373(15) Uani 1 1 d . . . . .
C47 C 0.2978(5) 0.6801(5) 0.9380(3) 0.0305(13) Uani 1 1 d . . . . .
C48 C 0.3677(5) 0.7375(5) 0.9141(3) 0.0328(13) Uani 1 1 d . . . . .
H48 H 0.4398 0.7313 0.9372 0.039 Uiso 1 1 calc R . . . .
C49 C 0.3341(5) 0.8032(5) 0.8574(3) 0.0329(14) Uani 1 1 d . . . . .
C50 C 0.0171(6) 0.6603(7) 0.9038(4) 0.0552(19) Uani 1 1 d . . . . .
H50A H -0.0060 0.6425 0.8550 0.083 Uiso 1 1 calc GR . . . .
H50B H 0.0040 0.7366 0.9097 0.083 Uiso 1 1 calc GR . . . .
H50C H -0.0211 0.6165 0.9276 0.083 Uiso 1 1 calc GR . . . .
C51 C 0.4985(5) 0.8896(6) 0.8761(4) 0.0438(16) Uani 1 1 d . . . . .
H51A H 0.5390 0.8259 0.8962 0.066 Uiso 1 1 calc GR . . . .
H51B H 0.4867 0.9337 0.9125 0.066 Uiso 1 1 calc GR . . . .
H51C H 0.5366 0.9316 0.8514 0.066 Uiso 1 1 calc GR . . . .
C52 C 0.3324(5) 0.6027(5) 0.9969(3) 0.0336(14) Uani 1 1 d . . . . .
H52A H 0.2853 0.6082 1.0252 0.040 Uiso 1 1 calc R . . . .
H52B H 0.4029 0.6224 1.0259 0.040 Uiso 1 1 calc R . . . .
C53 C 0.3330(5) 0.4877(5) 0.9723(3) 0.0302(13) Uani 1 1 d . . . . .
C54 C 0.2502(5) 0.4186(5) 0.9674(3) 0.0327(13) Uani 1 1 d . . . . .
H54 H 0.1933 0.4426 0.9813 0.039 Uiso 1 1 calc R . . . .
C55 C 0.2499(5) 0.3149(5) 0.9424(3) 0.0309(13) Uani 1 1 d . . . . .
C56 C 0.3324(5) 0.2758(5) 0.9237(3) 0.0281(12) Uani 1 1 d . . . . .
C57 C 0.4168(4) 0.3436(5) 0.9302(3) 0.0270(12) Uani 1 1 d . . . . .
H57 H 0.4749 0.3179 0.9182 0.032 Uiso 1 1 calc R . . . .
C58 C 0.4168(4) 0.4475(5) 0.9538(3) 0.0274(12) Uani 1 1 d . . . . .
C59 C 0.0870(7) 0.2753(7) 0.9595(5) 0.061(2) Uani 1 1 d . . . . .
H59A H 0.0454 0.3319 0.9307 0.092 Uiso 1 1 calc GR . . . .
H59B H 0.1169 0.3023 1.0063 0.092 Uiso 1 1 calc GR . . . .
H59C H 0.0429 0.2131 0.9599 0.092 Uiso 1 1 calc GR . . . .
C60 C 0.5919(5) 0.4776(6) 0.9541(4) 0.0396(15) Uani 1 1 d . . . . .
H60A H 0.5796 0.4530 0.9070 0.059 Uiso 1 1 calc GR . . . .
H60B H 0.6157 0.4171 0.9856 0.059 Uiso 1 1 calc GR . . . .
H60C H 0.6450 0.5339 0.9647 0.059 Uiso 1 1 calc GR . . . .
C61 C 0.3306(5) 0.1627(4) 0.8939(3) 0.0282(12) Uani 1 1 d . . . . .
H61A H 0.4003 0.1301 0.9118 0.034 Uiso 1 1 calc R . . . .
H61B H 0.2815 0.1173 0.9087 0.034 Uiso 1 1 calc R . . . .
C62 C 0.2986(4) 0.1647(4) 0.8166(3) 0.0259(12) Uani 1 1 d . . . . .
C63 C 0.1944(4) 0.1665(4) 0.7776(3) 0.0266(12) Uani 1 1 d . . . . .
H63 H 0.1426 0.1642 0.7998 0.032 Uiso 1 1 calc R . . . .
C64 C 0.1649(4) 0.1715(5) 0.7063(3) 0.0303(13) Uani 1 1 d . . . . .
C65 C 0.2375(5) 0.1727(4) 0.6721(3) 0.0278(12) Uani 1 1 d . . . . .
C66 C 0.3422(4) 0.1707(4) 0.7106(3) 0.0279(12) Uani 1 1 d . . . . .
H66 H 0.3935 0.1722 0.6878 0.034 Uiso 1 1 calc R . . . .
C67 C 0.3730(4) 0.1666(4) 0.7821(3) 0.0260(12) Uani 1 1 d . . . . .
C68 C 0.0016(6) 0.0885(8) 0.6707(6) 0.081(3) Uani 1 1 d . . . . .
H68A H -0.0069 0.0832 0.7162 0.122 Uiso 1 1 calc GR . . . .
H68B H 0.0360 0.0237 0.6615 0.122 Uiso 1 1 calc GR . . . .
H68C H -0.0665 0.0956 0.6363 0.122 Uiso 1 1 calc GR . . . .
C69 C 0.5530(5) 0.1515(6) 0.7898(4) 0.0429(16) Uani 1 1 d . . . . .
H69A H 0.5527 0.2131 0.7601 0.064 Uiso 1 1 calc GR . . . .
H69B H 0.5389 0.0857 0.7624 0.064 Uiso 1 1 calc GR . . . .
H69C H 0.6210 0.1459 0.8246 0.064 Uiso 1 1 calc GR . . . .
Mg1 Mg 0.3246(2) 1.0735(2) 0.23228(17) 0.0642(8) Uani 1 1 d . . . . .
Mg2 Mg 0.2293(2) 0.9188(2) 0.29564(19) 0.0682(9) Uani 1 1 d . . . . .
O1 O 0.4764(5) 1.0452(5) 0.2411(4) 0.0729(19) Uani 1 1 d . . . . .
O2 O 0.0745(4) 0.9628(4) 0.2666(3) 0.0616(15) Uani 1 1 d . . . . .
O3 O -0.0212(3) 0.5034(3) 0.5307(2) 0.0359(10) Uani 1 1 d . . . . .
O4 O 0.3621(4) 0.3116(4) 0.5725(2) 0.0467(12) Uani 1 1 d . . . . .
O5 O -0.0048(4) 0.8158(3) 0.6797(2) 0.0374(10) Uani 1 1 d . . . . .
O6 O 0.3273(4) 0.7141(4) 0.5890(2) 0.0471(12) Uani 1 1 d . . . . .
O7 O 0.1252(4) 0.6392(4) 0.9316(3) 0.0449(12) Uani 1 1 d . . . . .
O8 O 0.4019(4) 0.8572(4) 0.8302(2) 0.0416(11) Uani 1 1 d . . . . .
O9 O 0.1663(4) 0.2448(4) 0.9336(3) 0.0448(11) Uani 1 1 d . . . . .
O10 O 0.4986(3) 0.5192(3) 0.9615(2) 0.0337(10) Uani 1 1 d . . . . .
O11 O 0.0602(3) 0.1759(4) 0.6681(2) 0.0391(10) Uani 1 1 d . . . . .
O12 O 0.4742(3) 0.1660(4) 0.8228(2) 0.0341(9) Uani 1 1 d . . . . .


_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 Mg1 2.665(5) . ?
Br1 Mg2 2.564(5) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.443(15) . ?
C1 Mg1 2.119(11) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.538(16) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.54(2) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.501(10) . ?
C5 Mg1 2.375(9) . ?
C5 Mg2 2.336(9) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.483(15) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.525(16) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.459(15) . ?
C9 Mg2 2.198(11) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.512(17) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.62(2) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.66(2) . ?
C13 Mg1 2.04(2) . ?
C13 Mg2 2.14(2) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.616(18) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.447(19) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.384(12) . ?
C17 O1 1.421(13) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.446(12) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.481(11) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 O1 1.430(8) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.503(12) . ?
C21 O2 1.444(9) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.514(11) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.457(12) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 O2 1.456(9) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.513(8) . ?
C25 C65 1.521(8) . ?
C26 C27 1.401(9) . ?
C26 C31 1.405(9) . ?
C27 H27 0.9500 . ?
C27 C28 1.388(8) . ?
C28 C29 1.420(9) . ?
C28 O3 1.380(8) . ?
C29 C30 1.371(9) . ?
C29 C34 1.528(8) . ?
C30 H30 0.9500 . ?
C30 C31 1.401(9) . ?
C31 O4 1.368(8) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C32 O3 1.418(8) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C33 O4 1.354(12) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.530(8) . ?
C35 C36 1.378(9) . ?
C35 C40 1.403(9) . ?
C36 H36 0.9500 . ?
C36 C37 1.395(8) . ?
C37 C38 1.399(9) . ?
C37 O5 1.370(8) . ?
C38 C39 1.375(10) . ?
C38 C43 1.512(9) . ?
C39 H39 0.9500 . ?
C39 C40 1.412(9) . ?
C40 O6 1.361(8) . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C41 O5 1.442(8) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C42 O6 1.411(10) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.518(9) . ?
C44 C45 1.408(10) . ?
C44 C49 1.382(9) . ?
C45 H45 0.9500 . ?
C45 C46 1.394(9) . ?
C46 C47 1.416(9) . ?
C46 O7 1.365(8) . ?
C47 C48 1.393(9) . ?
C47 C52 1.504(9) . ?
C48 H48 0.9500 . ?
C48 C49 1.381(9) . ?
C49 O8 1.388(8) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C50 O7 1.424(9) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C51 O8 1.419(8) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.520(9) . ?
C53 C54 1.393(9) . ?
C53 C58 1.398(8) . ?
C54 H54 0.9500 . ?
C54 C55 1.389(9) . ?
C55 C56 1.378(8) . ?
C55 O9 1.398(8) . ?
C56 C57 1.395(9) . ?
C56 C61 1.534(8) . ?
C57 H57 0.9500 . ?
C57 C58 1.382(9) . ?
C58 O10 1.394(7) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C59 O9 1.393(9) . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C60 O10 1.419(8) . ?
C61 H61A 0.9900 . ?
C61 H61B 0.9900 . ?
C61 C62 1.512(8) . ?
C62 C63 1.394(8) . ?
C62 C67 1.400(8) . ?
C63 H63 0.9500 . ?
C63 C64 1.395(9) . ?
C64 C65 1.374(8) . ?
C64 O11 1.397(7) . ?
C65 C66 1.397(8) . ?
C66 H66 0.9500 . ?
C66 C67 1.402(8) . ?
C67 O12 1.370(7) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C68 O11 1.358(9) . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C69 O12 1.442(7) . ?
Mg1 Mg2 2.848(4) . ?
Mg1 O1 2.042(7) . ?
Mg2 O2 2.071(7) . ?

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
Mg2 Br1 Mg1 65.98(13) . . ?
H1A C1 H1B 106.6 . . ?
C2 C1 H1A 106.6 . . ?
C2 C1 H1B 106.6 . . ?
C2 C1 Mg1 122.8(8) . . ?
Mg1 C1 H1A 106.6 . . ?
Mg1 C1 H1B 106.6 . . ?
C1 C2 H2A 107.2 . . ?
C1 C2 H2B 107.2 . . ?
C1 C2 C3 120.6(11) . . ?
H2A C2 H2B 106.8 . . ?
C3 C2 H2A 107.2 . . ?
C3 C2 H2B 107.2 . . ?
C2 C3 H3A 108.2 . . ?
C2 C3 H3B 108.2 . . ?
C2 C3 C4 116.2(12) . . ?
H3A C3 H3B 107.4 . . ?
C4 C3 H3A 108.2 . . ?
C4 C3 H3B 108.2 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 Mg1 97.2(5) . . ?
C6 C5 Mg2 131.8(5) . . ?
Mg2 C5 Mg1 74.4(3) . . ?
C5 C6 H6A 108.3 . . ?
C5 C6 H6B 108.3 . . ?
H6A C6 H6B 107.4 . . ?
C7 C6 C5 115.9(9) . . ?
C7 C6 H6A 108.3 . . ?
C7 C6 H6B 108.3 . . ?
C6 C7 H7A 109.7 . . ?
C6 C7 H7B 109.7 . . ?
C6 C7 C8 109.8(10) . . ?
H7A C7 H7B 108.2 . . ?
C8 C7 H7A 109.7 . . ?
C8 C7 H7B 109.7 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
H9A C9 H9B 107.5 . . ?
C10 C9 H9A 108.4 . . ?
C10 C9 H9B 108.4 . . ?
C10 C9 Mg2 115.4(7) . . ?
Mg2 C9 H9A 108.4 . . ?
Mg2 C9 H9B 108.4 . . ?
C9 C10 H10A 108.8 . . ?
C9 C10 H10B 108.8 . . ?
C9 C10 C11 114.0(9) . . ?
H10A C10 H10B 107.7 . . ?
C11 C10 H10A 108.8 . . ?
C11 C10 H10B 108.8 . . ?
C10 C11 H11A 109.6 . . ?
C10 C11 H11B 109.6 . . ?
C10 C11 C12 110.2(11) . . ?
H11A C11 H11B 108.1 . . ?
C12 C11 H11A 109.6 . . ?
C12 C11 H11B 109.6 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 Mg1 114.1(11) . . ?
C14 C13 Mg2 106.2(12) . . ?
Mg1 C13 Mg2 86.0(8) . . ?
C13 C14 H14A 113.4 . . ?
C13 C14 H14B 113.4 . . ?
H14A C14 H14B 110.7 . . ?
C15 C14 C13 91.6(13) . . ?
C15 C14 H14A 113.4 . . ?
C15 C14 H14B 113.4 . . ?
C14 C15 H15A 112.6 . . ?
C14 C15 H15B 112.6 . . ?
H15A C15 H15B 110.1 . . ?
C16 C15 C14 95.8(13) . . ?
C16 C15 H15A 112.6 . . ?
C16 C15 H15B 112.6 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
H17A C17 H17B 108.2 . . ?
C18 C17 H17A 109.8 . . ?
C18 C17 H17B 109.8 . . ?
C18 C17 O1 109.4(8) . . ?
O1 C17 H17A 109.8 . . ?
O1 C17 H17B 109.8 . . ?
C17 C18 H18A 109.9 . . ?
C17 C18 H18B 109.9 . . ?
C17 C18 C19 108.9(8) . . ?
H18A C18 H18B 108.3 . . ?
C19 C18 H18A 109.9 . . ?
C19 C18 H18B 109.9 . . ?
C18 C19 H19A 110.4 . . ?
C18 C19 H19B 110.4 . . ?
C18 C19 C20 106.6(7) . . ?
H19A C19 H19B 108.6 . . ?
C20 C19 H19A 110.4 . . ?
C20 C19 H19B 110.4 . . ?
C19 C20 H20A 110.6 . . ?
C19 C20 H20B 110.6 . . ?
H20A C20 H20B 108.7 . . ?
O1 C20 C19 105.9(6) . . ?
O1 C20 H20A 110.6 . . ?
O1 C20 H20B 110.6 . . ?
H21A C21 H21B 109.1 . . ?
C22 C21 H21A 111.1 . . ?
C22 C21 H21B 111.1 . . ?
O2 C21 H21A 111.1 . . ?
O2 C21 H21B 111.1 . . ?
O2 C21 C22 103.2(6) . . ?
C21 C22 H22A 111.6 . . ?
C21 C22 H22B 111.6 . . ?
C21 C22 C23 100.6(7) . . ?
H22A C22 H22B 109.4 . . ?
C23 C22 H22A 111.6 . . ?
C23 C22 H22B 111.6 . . ?
C22 C23 H23A 110.8 . . ?
C22 C23 H23B 110.8 . . ?
H23A C23 H23B 108.9 . . ?
C24 C23 C22 104.8(7) . . ?
C24 C23 H23A 110.8 . . ?
C24 C23 H23B 110.8 . . ?
C23 C24 H24A 110.7 . . ?
C23 C24 H24B 110.7 . . ?
H24A C24 H24B 108.8 . . ?
O2 C24 C23 105.4(6) . . ?
O2 C24 H24A 110.7 . . ?
O2 C24 H24B 110.7 . . ?
H25A C25 H25B 107.8 . . ?
C26 C25 H25A 109.1 . . ?
C26 C25 H25B 109.1 . . ?
C26 C25 C65 112.4(5) . . ?
C65 C25 H25A 109.1 . . ?
C65 C25 H25B 109.1 . . ?
C27 C26 C25 120.3(6) . . ?
C27 C26 C31 118.3(5) . . ?
C31 C26 C25 121.3(6) . . ?
C26 C27 H27 119.1 . . ?
C28 C27 C26 121.7(6) . . ?
C28 C27 H27 119.1 . . ?
C27 C28 C29 119.6(6) . . ?
O3 C28 C27 124.3(6) . . ?
O3 C28 C29 116.1(5) . . ?
C28 C29 C34 119.8(6) . . ?
C30 C29 C28 118.5(6) . . ?
C30 C29 C34 121.6(6) . . ?
C29 C30 H30 118.9 . . ?
C29 C30 C31 122.3(6) . . ?
C31 C30 H30 118.9 . . ?
C30 C31 C26 119.5(6) . . ?
O4 C31 C26 117.1(6) . . ?
O4 C31 C30 123.4(6) . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
O3 C32 H32A 109.5 . . ?
O3 C32 H32B 109.5 . . ?
O3 C32 H32C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
O4 C33 H33A 109.5 . . ?
O4 C33 H33B 109.5 . . ?
O4 C33 H33C 109.5 . . ?
C29 C34 H34A 109.4 . . ?
C29 C34 H34B 109.4 . . ?
C29 C34 C35 111.0(5) . . ?
H34A C34 H34B 108.0 . . ?
C35 C34 H34A 109.4 . . ?
C35 C34 H34B 109.4 . . ?
C36 C35 C34 121.3(6) . . ?
C36 C35 C40 118.9(5) . . ?
C40 C35 C34 119.8(6) . . ?
C35 C36 H36 119.0 . . ?
C35 C36 C37 122.0(6) . . ?
C37 C36 H36 119.0 . . ?
C36 C37 C38 119.6(6) . . ?
O5 C37 C36 123.4(6) . . ?
O5 C37 C38 116.9(5) . . ?
C37 C38 C43 121.3(6) . . ?
C39 C38 C37 118.5(6) . . ?
C39 C38 C43 120.1(6) . . ?
C38 C39 H39 118.9 . . ?
C38 C39 C40 122.2(6) . . ?
C40 C39 H39 118.9 . . ?
C35 C40 C39 118.6(6) . . ?
O6 C40 C35 117.2(5) . . ?
O6 C40 C39 124.1(6) . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
O5 C41 H41A 109.5 . . ?
O5 C41 H41B 109.5 . . ?
O5 C41 H41C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O6 C42 H42A 109.5 . . ?
O6 C42 H42B 109.5 . . ?
O6 C42 H42C 109.5 . . ?
C38 C43 H43A 109.0 . . ?
C38 C43 H43B 109.0 . . ?
C38 C43 C44 112.8(5) . . ?
H43A C43 H43B 107.8 . . ?
C44 C43 H43A 109.0 . . ?
C44 C43 H43B 109.0 . . ?
C45 C44 C43 119.4(6) . . ?
C49 C44 C43 122.4(6) . . ?
C49 C44 C45 118.2(6) . . ?
C44 C45 H45 119.4 . . ?
C46 C45 C44 121.2(6) . . ?
C46 C45 H45 119.4 . . ?
C45 C46 C47 119.5(6) . . ?
O7 C46 C45 124.3(6) . . ?
O7 C46 C47 116.2(6) . . ?
C46 C47 C52 119.2(6) . . ?
C48 C47 C46 118.4(6) . . ?
C48 C47 C52 122.4(5) . . ?
C47 C48 H48 119.4 . . ?
C49 C48 C47 121.2(6) . . ?
C49 C48 H48 119.4 . . ?
C44 C49 O8 116.0(5) . . ?
C48 C49 C44 121.3(6) . . ?
C48 C49 O8 122.7(6) . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O7 C50 H50A 109.5 . . ?
O7 C50 H50B 109.5 . . ?
O7 C50 H50C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O8 C51 H51A 109.5 . . ?
O8 C51 H51B 109.5 . . ?
O8 C51 H51C 109.5 . . ?
C47 C52 H52A 109.3 . . ?
C47 C52 H52B 109.3 . . ?
C47 C52 C53 111.6(5) . . ?
H52A C52 H52B 108.0 . . ?
C53 C52 H52A 109.3 . . ?
C53 C52 H52B 109.3 . . ?
C54 C53 C52 121.3(5) . . ?
C54 C53 C58 117.7(5) . . ?
C58 C53 C52 121.0(6) . . ?
C53 C54 H54 119.6 . . ?
C55 C54 C53 120.7(6) . . ?
C55 C54 H54 119.6 . . ?
C54 C55 O9 122.5(5) . . ?
C56 C55 C54 121.4(6) . . ?
C56 C55 O9 116.1(5) . . ?
C55 C56 C57 118.2(5) . . ?
C55 C56 C61 121.4(5) . . ?
C57 C56 C61 120.4(5) . . ?
C56 C57 H57 119.6 . . ?
C58 C57 C56 120.8(5) . . ?
C58 C57 H57 119.6 . . ?
C57 C58 C53 121.2(5) . . ?
C57 C58 O10 123.7(5) . . ?
O10 C58 C53 115.2(5) . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
O9 C59 H59A 109.5 . . ?
O9 C59 H59B 109.5 . . ?
O9 C59 H59C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
O10 C60 H60A 109.5 . . ?
O10 C60 H60B 109.5 . . ?
O10 C60 H60C 109.5 . . ?
C56 C61 H61A 109.3 . . ?
C56 C61 H61B 109.3 . . ?
H61A C61 H61B 108.0 . . ?
C62 C61 C56 111.6(4) . . ?
C62 C61 H61A 109.3 . . ?
C62 C61 H61B 109.3 . . ?
C63 C62 C61 121.1(5) . . ?
C63 C62 C67 118.0(5) . . ?
C67 C62 C61 120.9(5) . . ?
C62 C63 H63 119.4 . . ?
C62 C63 C64 121.2(5) . . ?
C64 C63 H63 119.4 . . ?
C63 C64 O11 120.3(5) . . ?
C65 C64 C63 121.2(5) . . ?
C65 C64 O11 118.5(5) . . ?
C64 C65 C25 121.3(5) . . ?
C64 C65 C66 118.3(5) . . ?
C66 C65 C25 120.3(5) . . ?
C65 C66 H66 119.5 . . ?
C65 C66 C67 121.1(5) . . ?
C67 C66 H66 119.5 . . ?
C62 C67 C66 120.3(5) . . ?
O12 C67 C62 115.8(5) . . ?
O12 C67 C66 124.0(5) . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
O11 C68 H68A 109.5 . . ?
O11 C68 H68B 109.5 . . ?
O11 C68 H68C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
O12 C69 H69A 109.5 . . ?
O12 C69 H69B 109.5 . . ?
O12 C69 H69C 109.5 . . ?
Br1 Mg1 Mg2 55.32(12) . . ?
C1 Mg1 Br1 112.6(3) . . ?
C1 Mg1 C5 122.9(4) . . ?
C1 Mg1 Mg2 136.5(3) . . ?
C5 Mg1 Br1 107.1(2) . . ?
C5 Mg1 Mg2 52.17(19) . . ?
C13 Mg1 C1 111.9(7) . . ?
C13 Mg1 C5 100.6(6) . . ?
C13 Mg1 Mg2 48.5(6) . . ?
C13 Mg1 O1 112.5(6) . . ?
O1 Mg1 Br1 103.4(2) . . ?
O1 Mg1 C1 107.9(3) . . ?
O1 Mg1 C5 100.5(3) . . ?
O1 Mg1 Mg2 115.5(2) . . ?
Br1 Mg2 Mg1 58.70(12) . . ?
C5 Mg2 Br1 111.7(2) . . ?
C5 Mg2 Mg1 53.4(2) . . ?
C9 Mg2 Br1 111.3(4) . . ?
C9 Mg2 C5 118.7(3) . . ?
C9 Mg2 Mg1 144.6(3) . . ?
C13 Mg2 C5 98.9(6) . . ?
C13 Mg2 C9 126.0(6) . . ?
C13 Mg2 Mg1 45.5(6) . . ?
O2 Mg2 Br1 103.9(2) . . ?
O2 Mg2 C5 98.6(3) . . ?
O2 Mg2 C9 110.8(3) . . ?
O2 Mg2 C13 99.0(5) . . ?
O2 Mg2 Mg1 104.6(2) . . ?
C17 O1 C20 109.0(7) . . ?
C17 O1 Mg1 127.4(6) . . ?
C20 O1 Mg1 123.5(5) . . ?
C21 O2 C24 109.3(6) . . ?
C21 O2 Mg2 119.6(5) . . ?
C24 O2 Mg2 127.9(5) . . ?
C28 O3 C32 117.2(5) . . ?
C33 O4 C31 118.3(7) . . ?
C37 O5 C41 116.9(5) . . ?
C40 O6 C42 118.1(6) . . ?
C46 O7 C50 117.5(6) . . ?
C49 O8 C51 117.4(5) . . ?
C59 O9 C55 118.2(6) . . ?
C58 O10 C60 117.3(5) . . ?
C68 O11 C64 116.9(5) . . ?
C67 O12 C69 117.6(5) . . ?

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
C1 C2 C3 C4 173.6(13) . . . . ?
C5 C6 C7 C8 -175.0(8) . . . . ?
C9 C10 C11 C12 167.5(14) . . . . ?
C13 C14 C15 C16 143.5(15) . . . . ?
C17 C18 C19 C20 3.7(14) . . . . ?
C18 C17 O1 C20 -0.2(17) . . . . ?
C18 C17 O1 Mg1 178.0(9) . . . . ?
C18 C19 C20 O1 -3.8(9) . . . . ?
C19 C20 O1 C17 2.5(12) . . . . ?
C19 C20 O1 Mg1 -175.8(5) . . . . ?
C21 C22 C23 C24 38.7(8) . . . . ?
C22 C21 O2 C24 25.2(9) . . . . ?
C22 C21 O2 Mg2 -173.3(5) . . . . ?
C22 C23 C24 O2 -24.1(8) . . . . ?
C23 C24 O2 C21 -0.7(9) . . . . ?
C23 C24 O2 Mg2 -160.2(5) . . . . ?
C25 C26 C27 C28 177.3(5) . . . . ?
C25 C26 C31 C30 -177.8(5) . . . . ?
C25 C26 C31 O4 0.9(8) . . . . ?
C25 C65 C66 C67 177.6(5) . . . . ?
C26 C25 C65 C64 83.5(7) . . . . ?
C26 C25 C65 C66 -93.4(7) . . . . ?
C26 C27 C28 C29 -0.5(8) . . . . ?
C26 C27 C28 O3 -179.9(5) . . . . ?
C26 C31 O4 C33 156.3(10) . . . . ?
C27 C26 C31 C30 -1.3(8) . . . . ?
C27 C26 C31 O4 177.4(5) . . . . ?
C27 C28 C29 C30 0.8(8) . . . . ?
C27 C28 C29 C34 -177.3(5) . . . . ?
C27 C28 O3 C32 -8.0(8) . . . . ?
C28 C29 C30 C31 -1.4(8) . . . . ?
C28 C29 C34 C35 82.5(7) . . . . ?
C29 C28 O3 C32 172.6(5) . . . . ?
C29 C30 C31 C26 1.6(9) . . . . ?
C29 C30 C31 O4 -177.0(5) . . . . ?
C29 C34 C35 C36 -94.2(7) . . . . ?
C29 C34 C35 C40 87.4(7) . . . . ?
C30 C29 C34 C35 -95.6(7) . . . . ?
C30 C31 O4 C33 -25.0(12) . . . . ?
C31 C26 C27 C28 0.8(8) . . . . ?
C34 C29 C30 C31 176.7(5) . . . . ?
C34 C35 C36 C37 178.9(5) . . . . ?
C34 C35 C40 C39 -179.5(5) . . . . ?
C34 C35 C40 O6 0.3(8) . . . . ?
C35 C36 C37 C38 0.9(8) . . . . ?
C35 C36 C37 O5 -178.1(5) . . . . ?
C35 C40 O6 C42 161.4(7) . . . . ?
C36 C35 C40 C39 2.1(8) . . . . ?
C36 C35 C40 O6 -178.1(5) . . . . ?
C36 C37 C38 C39 1.3(8) . . . . ?
C36 C37 C38 C43 -176.7(5) . . . . ?
C36 C37 O5 C41 -25.3(8) . . . . ?
C37 C38 C39 C40 -1.9(9) . . . . ?
C37 C38 C43 C44 98.2(7) . . . . ?
C38 C37 O5 C41 155.6(5) . . . . ?
C38 C39 C40 C35 0.2(9) . . . . ?
C38 C39 C40 O6 -179.6(6) . . . . ?
C38 C43 C44 C45 -87.0(7) . . . . ?
C38 C43 C44 C49 92.3(7) . . . . ?
C39 C38 C43 C44 -79.8(8) . . . . ?
C39 C40 O6 C42 -18.8(10) . . . . ?
C40 C35 C36 C37 -2.7(8) . . . . ?
C43 C38 C39 C40 176.1(5) . . . . ?
C43 C44 C45 C46 179.2(5) . . . . ?
C43 C44 C49 C48 -179.3(5) . . . . ?
C43 C44 C49 O8 -1.0(8) . . . . ?
C44 C45 C46 C47 -1.2(8) . . . . ?
C44 C45 C46 O7 179.2(5) . . . . ?
C44 C49 O8 C51 150.4(5) . . . . ?
C45 C44 C49 C48 -0.1(8) . . . . ?
C45 C44 C49 O8 178.3(5) . . . . ?
C45 C46 C47 C48 2.6(8) . . . . ?
C45 C46 C47 C52 -176.4(5) . . . . ?
C45 C46 O7 C50 -6.8(9) . . . . ?
C46 C47 C48 C49 -2.9(8) . . . . ?
C46 C47 C52 C53 82.0(6) . . . . ?
C47 C46 O7 C50 173.6(6) . . . . ?
C47 C48 C49 C44 1.6(8) . . . . ?
C47 C48 C49 O8 -176.6(5) . . . . ?
C47 C52 C53 C54 -97.3(7) . . . . ?
C47 C52 C53 C58 82.7(7) . . . . ?
C48 C47 C52 C53 -97.0(7) . . . . ?
C48 C49 O8 C51 -31.3(8) . . . . ?
C49 C44 C45 C46 -0.1(8) . . . . ?
C52 C47 C48 C49 176.1(5) . . . . ?
C52 C53 C54 C55 177.5(5) . . . . ?
C52 C53 C58 C57 -178.8(5) . . . . ?
C52 C53 C58 O10 1.7(8) . . . . ?
C53 C54 C55 C56 2.1(9) . . . . ?
C53 C54 C55 O9 -176.9(5) . . . . ?
C53 C58 O10 C60 170.0(5) . . . . ?
C54 C53 C58 C57 1.2(8) . . . . ?
C54 C53 C58 O10 -178.3(5) . . . . ?
C54 C55 C56 C57 -0.4(8) . . . . ?
C54 C55 C56 C61 -177.9(5) . . . . ?
C54 C55 O9 C59 -8.9(9) . . . . ?
C55 C56 C57 C58 -0.8(8) . . . . ?
C55 C56 C61 C62 97.1(6) . . . . ?
C56 C55 O9 C59 172.0(6) . . . . ?
C56 C57 C58 C53 0.5(8) . . . . ?
C56 C57 C58 O10 179.9(5) . . . . ?
C56 C61 C62 C63 -83.8(6) . . . . ?
C56 C61 C62 C67 95.2(6) . . . . ?
C57 C56 C61 C62 -80.3(7) . . . . ?
C57 C58 O10 C60 -9.4(8) . . . . ?
C58 C53 C54 C55 -2.4(8) . . . . ?
C61 C56 C57 C58 176.7(5) . . . . ?
C61 C62 C63 C64 178.2(5) . . . . ?
C61 C62 C67 C66 -178.7(5) . . . . ?
C61 C62 C67 O12 0.2(7) . . . . ?
C62 C63 C64 C65 1.3(8) . . . . ?
C62 C63 C64 O11 -178.4(5) . . . . ?
C62 C67 O12 C69 170.8(5) . . . . ?
C63 C62 C67 C66 0.4(8) . . . . ?
C63 C62 C67 O12 179.3(5) . . . . ?
C63 C64 C65 C25 -178.1(5) . . . . ?
C63 C64 C65 C66 -1.1(8) . . . . ?
C63 C64 O11 C68 -65.2(9) . . . . ?
C64 C65 C66 C67 0.6(8) . . . . ?
C65 C25 C26 C27 -85.5(7) . . . . ?
C65 C25 C26 C31 90.9(7) . . . . ?
C65 C64 O11 C68 115.1(8) . . . . ?
C65 C66 C67 C62 -0.2(8) . . . . ?
C65 C66 C67 O12 -179.0(5) . . . . ?
C66 C67 O12 C69 -10.3(8) . . . . ?
C67 C62 C63 C64 -0.9(8) . . . . ?
Mg1 C1 C2 C3 178.6(9) . . . . ?
Mg1 C5 C6 C7 142.4(8) . . . . ?
Mg1 C13 C14 C15 148.0(13) . . . . ?
Mg2 C5 C6 C7 -142.1(8) . . . . ?
Mg2 C9 C10 C11 -177.5(12) . . . . ?
Mg2 C13 C14 C15 -119.1(12) . . . . ?
O1 C17 C18 C19 -2.2(18) . . . . ?
O2 C21 C22 C23 -38.3(9) . . . . ?
O3 C28 C29 C30 -179.8(5) . . . . ?
O3 C28 C29 C34 2.1(8) . . . . ?
O5 C37 C38 C39 -179.5(5) . . . . ?
O5 C37 C38 C43 2.4(8) . . . . ?
O7 C46 C47 C48 -177.8(5) . . . . ?
O7 C46 C47 C52 3.2(8) . . . . ?
O9 C55 C56 C57 178.7(5) . . . . ?
O9 C55 C56 C61 1.2(8) . . . . ?
O11 C64 C65 C25 1.6(8) . . . . ?
O11 C64 C65 C66 178.6(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.57(4)
2 0.43(4)
####################################################################### 
# 
# 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_5
_database_code_depnum_ccdc_archive 'CCDC 1942607'
loop_
_audit_author_name
_audit_author_address
'Lingyi Shen'
;Northwest University
China
;
_audit_update_record             
;
2019-07-23 deposited with the CCDC.	2020-01-07 downloaded from the CCDC.
;
_audit_creation_date             2019-07-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C27.33 H58.54 Br0.13 Mg2 O2, C45 H49 O10'
_chemical_formula_sum            'C72.34 H107.54 Br0.14 Mg2 O12'
_chemical_formula_weight         1228.54
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   11.959(8)
_cell_length_b                   13.536(9)
_cell_length_c                   22.775(13)
_cell_angle_alpha                75.943(17)
_cell_angle_beta                 88.27(2)
_cell_angle_gamma                73.195(16)
_cell_volume                     3421(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9163
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.88
_cell_measurement_theta_min      2.34
_shelx_estimated_absorpt_T_max   0.963
_shelx_estimated_absorpt_T_min   0.950
_exptl_absorpt_coefficient_mu    0.174
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.7054
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1105 before and 0.0579 after correction.
The Ratio of minimum to maximum transmission is 0.9466.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.193
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1333
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.22
_exptl_transmission_factor_max   0.7452
_exptl_transmission_factor_min   0.7054
_diffrn_reflns_av_R_equivalents  0.0408
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            76891
_diffrn_reflns_point_group_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_theta_full        25.240
_diffrn_reflns_theta_max         25.240
_diffrn_reflns_theta_min         2.137
_diffrn_ambient_temperature      150.01
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.989
_diffrn_measured_fraction_theta_max 0.989
_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_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9758
_reflns_number_total             12260
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_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)'
_computing_structure_solution    ?
_refine_diff_density_max         0.681
_refine_diff_density_min         -0.472
_refine_diff_density_rms         0.050
_refine_ls_extinction_coef       0.0022(6)
_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   1.037
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     809
_refine_ls_number_reflns         12260
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0815
_refine_ls_R_factor_gt           0.0656
_refine_ls_restrained_S_all      1.039
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0805P)²+3.4514P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1697
_refine_ls_wR_factor_ref         0.1826
_refine_special_details          ?
_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
 C6-C7
 1.54 with sigma of 0.01
3. Others
 Sof(Br1)=1-FVAR(1)
 Sof(C6)=Sof(H6A)=Sof(H6B)=Sof(C7)=Sof(H7A)=Sof(H7B)=Sof(C8)=Sof(H8A)=Sof(H8B)=
 Sof(C9)=Sof(H9A)=Sof(H9B)=Sof(C10)=Sof(H10A)=Sof(H10B)=Sof(H10C)=FVAR(1)
4.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C6(H6A,H6B), C7(H7A,H7B),
 C8(H8A,H8B), C9(H9A,H9B), C11(H11A,H11B), C12(H12A,H12B), C13(H13A,H13B),
 C14(H14A,H14B), C16(H16A,H16B), C17(H17A,H17B), C18(H18A,H18B), C19(H19A,H19B),
  C21(H21A,H21B), C22(H22A,H22B), C23(H23A,H23B), C24(H24A,H24B), C25(H25A,
 H25B), C26(H26A,H26B), C27(H27A,H27B), C28(H28A,H28B), C37(H37A,H37B),
 C46(H46A,H46B), C55(H55A,H55B), C64(H64A,H64B), C73(H73A,H73B)
4.b Aromatic/amide H refined with riding coordinates:
 C35(H35), C41(H41), C44(H44), C50(H50), C53(H53), C59(H59), C62(H62),
 C68(H68), C71(H71)
4.c Idealised Me refined as rotating group:
 C5(H5A,H5B,H5C), C10(H10A,H10B,H10C), C15(H15A,H15B,H15C), C20(H20A,H20B,
 H20C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C38(H38A,H38B,H38C), C39(H39A,
 H39B,H39C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C56(H56A,H56B,H56C),
 C57(H57A,H57B,H57C), C65(H65A,H65B,H65C), C66(H66A,H66B,H66C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 0.5640(8) 0.2415(7) 0.8233(5) 0.096(4) Uani 0.133(2) 1 d . . P A 2
C1 C 0.2390(3) 0.3983(3) 0.80749(15) 0.0555(8) Uani 1 1 d . . . . .
H1A H 0.2273 0.4545 0.8298 0.067 Uiso 1 1 calc R . . . .
H1B H 0.1776 0.4242 0.7746 0.067 Uiso 1 1 calc R . . . .
C2 C 0.2210(4) 0.3079(4) 0.8473(3) 0.119(2) Uani 1 1 d . . . . .
H2A H 0.2895 0.2755 0.8762 0.143 Uiso 1 1 calc R . . . .
H2B H 0.2206 0.2560 0.8234 0.143 Uiso 1 1 calc R . . . .
C3 C 0.1107(4) 0.3214(4) 0.8844(3) 0.119(2) Uani 1 1 d . . . . .
H3A H 0.0619 0.3964 0.8717 0.142 Uiso 1 1 calc R . . . .
H3B H 0.0651 0.2765 0.8746 0.142 Uiso 1 1 calc R . . . .
C4 C 0.1324(5) 0.2945(7) 0.9475(3) 0.170(4) Uani 1 1 d . . . . .
H4A H 0.1935 0.3258 0.9562 0.204 Uiso 1 1 calc R . . . .
H4B H 0.1645 0.2162 0.9613 0.204 Uiso 1 1 calc R . . . .
C5 C 0.0317(5) 0.3289(6) 0.9835(3) 0.166(3) Uani 1 1 d . . . . .
H5A H -0.0054 0.4054 0.9681 0.249 Uiso 1 1 calc GR . . . .
H5B H 0.0577 0.3141 1.0259 0.249 Uiso 1 1 calc GR . . . .
H5C H -0.0247 0.2901 0.9804 0.249 Uiso 1 1 calc GR . . . .
C6 C 0.5540(6) 0.2426(5) 0.8330(4) 0.0328(13) Uani 0.867(2) 1 d D . P A 1
H6A H 0.5035 0.3114 0.8389 0.039 Uiso 0.867(2) 1 calc R . P A 1
H6B H 0.5327 0.1819 0.8598 0.039 Uiso 0.867(2) 1 calc R . P A 1
C7 C 0.6798(3) 0.2324(3) 0.83470(17) 0.0540(9) Uani 0.867(2) 1 d D . P A 1
H7A H 0.6931 0.3033 0.8222 0.065 Uiso 0.867(2) 1 calc R . P A 1
H7B H 0.7213 0.1885 0.8073 0.065 Uiso 0.867(2) 1 calc R . P A 1
C8 C 0.7219(3) 0.1792(3) 0.89966(16) 0.0553(9) Uani 0.867(2) 1 d . . P A 1
H8A H 0.6747 0.2215 0.9264 0.066 Uiso 0.867(2) 1 calc R . P A 1
H8B H 0.7099 0.1078 0.9107 0.066 Uiso 0.867(2) 1 calc R . P A 1
C9 C 0.8491(4) 0.1683(4) 0.9101(2) 0.0681(11) Uani 0.867(2) 1 d . . P A 1
H9A H 0.8968 0.1238 0.8844 0.082 Uiso 0.867(2) 1 calc R . P A 1
H9B H 0.8618 0.2394 0.8980 0.082 Uiso 0.867(2) 1 calc R . P A 1
C10 C 0.8872(5) 0.1195(5) 0.9739(3) 0.1037(18) Uani 0.867(2) 1 d . . P A 1
H10A H 0.8497 0.1690 0.9986 0.156 Uiso 0.867(2) 1 calc GR . P A 1
H10B H 0.9723 0.1034 0.9782 0.156 Uiso 0.867(2) 1 calc GR . P A 1
H10C H 0.8649 0.0536 0.9875 0.156 Uiso 0.867(2) 1 calc GR . P A 1
C11 C 0.7340(3) 0.2288(3) 0.68126(14) 0.0488(7) Uani 1 1 d . . . . .
H11A H 0.7627 0.2848 0.6911 0.059 Uiso 1 1 calc R . . . .
H11B H 0.7909 0.1594 0.7000 0.059 Uiso 1 1 calc R . . . .
C12 C 0.7343(2) 0.2433(2) 0.61358(13) 0.0460(7) Uani 1 1 d . . . . .
H12A H 0.6743 0.3107 0.5949 0.055 Uiso 1 1 calc R . . . .
H12B H 0.7101 0.1848 0.6039 0.055 Uiso 1 1 calc R . . . .
C13 C 0.8492(3) 0.2458(2) 0.58394(13) 0.0463(7) Uani 1 1 d . . . . .
H13A H 0.8719 0.3065 0.5916 0.056 Uiso 1 1 calc R . . . .
H13B H 0.9103 0.1798 0.6036 0.056 Uiso 1 1 calc R . . . .
C14 C 0.8471(3) 0.2555(3) 0.51721(14) 0.0561(8) Uani 1 1 d . . . . .
H14A H 0.7944 0.3261 0.4969 0.067 Uiso 1 1 calc R . . . .
H14B H 0.8140 0.2009 0.5089 0.067 Uiso 1 1 calc R . . . .
C15 C 0.9650(3) 0.2428(4) 0.48997(17) 0.0751(11) Uani 1 1 d . . . . .
H15A H 0.9991 0.2959 0.4982 0.113 Uiso 1 1 calc GR . . . .
H15B H 0.9563 0.2528 0.4461 0.113 Uiso 1 1 calc GR . . . .
H15C H 1.0165 0.1713 0.5078 0.113 Uiso 1 1 calc GR . . . .
C16 C 0.4170(3) 0.3649(2) 0.66907(14) 0.0472(7) Uani 1 1 d . . . . .
H16A H 0.3949 0.4193 0.6929 0.057 Uiso 1 1 calc R . . . .
H16B H 0.4493 0.3980 0.6314 0.057 Uiso 1 1 calc R . . . .
C17 C 0.3058(3) 0.3529(3) 0.65012(15) 0.0544(8) Uani 1 1 d . . . . .
H17A H 0.2448 0.3786 0.6777 0.065 Uiso 1 1 calc R . . . .
H17B H 0.3152 0.2762 0.6548 0.065 Uiso 1 1 calc R . . . .
C18 C 0.2637(3) 0.4115(3) 0.58565(15) 0.0573(8) Uani 1 1 d . . . . .
H18A H 0.2536 0.4882 0.5812 0.069 Uiso 1 1 calc R . . . .
H18B H 0.3255 0.3864 0.5582 0.069 Uiso 1 1 calc R . . . .
C19 C 0.1510(4) 0.3989(3) 0.56524(19) 0.0743(10) Uani 1 1 d . . . . .
H19A H 0.1380 0.4303 0.5211 0.089 Uiso 1 1 calc R . . . .
H19B H 0.1584 0.3221 0.5726 0.089 Uiso 1 1 calc R . . . .
C20 C 0.0468(4) 0.4506(4) 0.5971(2) 0.0848(12) Uani 1 1 d . . . . .
H20A H 0.0572 0.4173 0.6406 0.127 Uiso 1 1 calc GR . . . .
H20B H -0.0239 0.4418 0.5811 0.127 Uiso 1 1 calc GR . . . .
H20C H 0.0393 0.5267 0.5903 0.127 Uiso 1 1 calc GR . . . .
C21 C 0.4277(3) 0.5746(3) 0.80841(13) 0.0509(7) Uani 1 1 d . . . . .
H21A H 0.4661 0.5329 0.8483 0.061 Uiso 1 1 calc R . . . .
H21B H 0.3421 0.5962 0.8129 0.061 Uiso 1 1 calc R . . . .
C22 C 0.4696(4) 0.6700(3) 0.78593(16) 0.0654(9) Uani 1 1 d . . . . .
H22A H 0.4032 0.7343 0.7706 0.079 Uiso 1 1 calc R . . . .
H22B H 0.5131 0.6820 0.8185 0.079 Uiso 1 1 calc R . . . .
C23 C 0.5446(5) 0.6453(4) 0.7381(2) 0.1042(19) Uani 1 1 d . . . . .
H23A H 0.6269 0.6164 0.7537 0.125 Uiso 1 1 calc R . . . .
H23B H 0.5374 0.7106 0.7056 0.125 Uiso 1 1 calc R . . . .
C24 C 0.5111(4) 0.5677(3) 0.71451(18) 0.0725(11) Uani 1 1 d . . . . .
H24A H 0.4548 0.6031 0.6794 0.087 Uiso 1 1 calc R . . . .
H24B H 0.5803 0.5183 0.7016 0.087 Uiso 1 1 calc R . . . .
C25 C 0.6312(2) -0.0039(2) 0.72620(15) 0.0464(7) Uani 1 1 d . . . . .
H25A H 0.6947 -0.0166 0.7565 0.056 Uiso 1 1 calc R . . . .
H25B H 0.6646 0.0006 0.6857 0.056 Uiso 1 1 calc R . . . .
C26 C 0.5744(3) -0.0905(2) 0.74132(16) 0.0536(8) Uani 1 1 d . . . . .
H26A H 0.5513 -0.1067 0.7041 0.064 Uiso 1 1 calc R . . . .
H26B H 0.6274 -0.1561 0.7672 0.064 Uiso 1 1 calc R . . . .
C27 C 0.4708(3) -0.0475(3) 0.7742(2) 0.0723(11) Uani 1 1 d . . . . .
H27A H 0.4085 -0.0803 0.7699 0.087 Uiso 1 1 calc R . . . .
H27B H 0.4913 -0.0610 0.8178 0.087 Uiso 1 1 calc R . . . .
C28 C 0.4328(2) 0.0668(2) 0.74612(16) 0.0513(8) Uani 1 1 d . . . . .
H28A H 0.3781 0.0828 0.7110 0.062 Uiso 1 1 calc R . . . .
H28B H 0.3934 0.1070 0.7756 0.062 Uiso 1 1 calc R . . . .
C29 C 0.3278(3) 0.5710(2) 0.07987(15) 0.0569(8) Uani 1 1 d . . . . .
H29A H 0.3291 0.5543 0.1242 0.085 Uiso 1 1 calc GR . . . .
H29B H 0.2476 0.6077 0.0637 0.085 Uiso 1 1 calc GR . . . .
H29C H 0.3778 0.6170 0.0650 0.085 Uiso 1 1 calc GR . . . .
C30 C 0.2001(3) 0.0664(3) 0.12626(19) 0.0646(9) Uani 1 1 d . . . . .
H30A H 0.2849 0.0344 0.1325 0.097 Uiso 1 1 calc GR . . . .
H30B H 0.1790 0.0855 0.0829 0.097 Uiso 1 1 calc GR . . . .
H30C H 0.1601 0.0153 0.1478 0.097 Uiso 1 1 calc GR . . . .
C31 C 0.3140(2) 0.3998(2) 0.08147(12) 0.0398(6) Uani 1 1 d . . . . .
C32 C 0.2205(2) 0.4138(2) 0.11901(12) 0.0394(6) Uani 1 1 d . . . . .
C33 C 0.1712(2) 0.3322(2) 0.14119(12) 0.0382(6) Uani 1 1 d . . . . .
C34 C 0.2165(2) 0.2373(2) 0.12418(13) 0.0415(6) Uani 1 1 d . . . . .
C35 C 0.3070(2) 0.2254(2) 0.08499(13) 0.0419(6) Uani 1 1 d . . . . .
H35 H 0.3352 0.1604 0.0729 0.050 Uiso 1 1 calc R . . . .
C36 C 0.3573(2) 0.3066(2) 0.06296(12) 0.0382(6) Uani 1 1 d . . . . .
C37 C 0.4573(2) 0.2918(2) 0.02091(12) 0.0415(6) Uani 1 1 d . . . . .
H37A H 0.4477 0.2448 -0.0046 0.050 Uiso 1 1 calc R . . . .
H37B H 0.4552 0.3617 -0.0063 0.050 Uiso 1 1 calc R . . . .
C38 C 0.7934(3) 0.4244(3) 0.07545(16) 0.0647(9) Uani 1 1 d . . . . .
H38A H 0.7184 0.4750 0.0802 0.097 Uiso 1 1 calc GR . . . .
H38B H 0.7975 0.4157 0.0339 0.097 Uiso 1 1 calc GR . . . .
H38C H 0.8574 0.4513 0.0839 0.097 Uiso 1 1 calc GR . . . .
C39 C 0.6122(3) -0.0338(3) 0.06719(18) 0.0636(9) Uani 1 1 d . . . . .
H39A H 0.6283 -0.0674 0.1105 0.095 Uiso 1 1 calc GR . . . .
H39B H 0.6859 -0.0441 0.0462 0.095 Uiso 1 1 calc GR . . . .
H39C H 0.5612 -0.0662 0.0505 0.095 Uiso 1 1 calc GR . . . .
C40 C 0.7397(2) 0.2649(2) 0.10216(12) 0.0382(6) Uani 1 1 d . . . . .
C41 C 0.6361(2) 0.3081(2) 0.06787(11) 0.0378(6) Uani 1 1 d . . . . .
H41 H 0.6073 0.3832 0.0530 0.045 Uiso 1 1 calc R . . . .
C42 C 0.5736(2) 0.2443(2) 0.05474(11) 0.0369(6) Uani 1 1 d . . . . .
C43 C 0.6197(2) 0.1353(2) 0.07530(12) 0.0392(6) Uani 1 1 d . . . . .
C44 C 0.7215(2) 0.0924(2) 0.11073(12) 0.0401(6) Uani 1 1 d . . . . .
H44 H 0.7505 0.0173 0.1254 0.048 Uiso 1 1 calc R . . . .
C45 C 0.7822(2) 0.1565(2) 0.12534(12) 0.0372(6) Uani 1 1 d . . . . .
C46 C 0.8894(2) 0.1093(2) 0.16653(12) 0.0406(6) Uani 1 1 d . . . . .
H46A H 0.9417 0.1553 0.1563 0.049 Uiso 1 1 calc R . . . .
H46B H 0.9318 0.0385 0.1601 0.049 Uiso 1 1 calc R . . . .
C47 C 0.8227(3) 0.3474(2) 0.31693(14) 0.0457(7) Uani 1 1 d . . . . .
H47A H 0.7743 0.3816 0.2795 0.069 Uiso 1 1 calc GR . . . .
H47B H 0.9054 0.3285 0.3072 0.069 Uiso 1 1 calc GR . . . .
H47C H 0.8088 0.3967 0.3434 0.069 Uiso 1 1 calc GR . . . .
C48 C 0.9067(4) -0.1805(3) 0.27306(19) 0.0744(11) Uani 1 1 d . . . . .
H48A H 0.8498 -0.1994 0.3022 0.112 Uiso 1 1 calc GR . . . .
H48B H 0.9781 -0.1852 0.2949 0.112 Uiso 1 1 calc GR . . . .
H48C H 0.9253 -0.2298 0.2466 0.112 Uiso 1 1 calc GR . . . .
C49 C 0.8111(2) 0.1742(2) 0.31781(12) 0.0356(6) Uani 1 1 d . . . . .
C50 C 0.8424(2) 0.1829(2) 0.25856(12) 0.0354(6) Uani 1 1 d . . . . .
H50 H 0.8522 0.2483 0.2355 0.042 Uiso 1 1 calc R . . . .
C51 C 0.8599(2) 0.0979(2) 0.23185(12) 0.0362(6) Uani 1 1 d . . . . .
C52 C 0.8461(2) 0.0037(2) 0.26687(13) 0.0396(6) Uani 1 1 d . . . . .
C53 C 0.8155(2) -0.0047(2) 0.32616(13) 0.0399(6) Uani 1 1 d . . . . .
H53 H 0.8072 -0.0704 0.3495 0.048 Uiso 1 1 calc R . . . .
C54 C 0.7967(2) 0.0798(2) 0.35251(12) 0.0372(6) Uani 1 1 d . . . . .
C55 C 0.7609(2) 0.0705(2) 0.41720(12) 0.0414(6) Uani 1 1 d . . . . .
H55A H 0.8012 0.1094 0.4367 0.050 Uiso 1 1 calc R . . . .
H55B H 0.7862 -0.0054 0.4395 0.050 Uiso 1 1 calc R . . . .
C56 C 0.4770(3) 0.4157(3) 0.45246(16) 0.0568(8) Uani 1 1 d . . . . .
H56A H 0.5343 0.4296 0.4223 0.085 Uiso 1 1 calc GR . . . .
H56B H 0.5178 0.3717 0.4908 0.085 Uiso 1 1 calc GR . . . .
H56C H 0.4268 0.4833 0.4588 0.085 Uiso 1 1 calc GR . . . .
C57 C 0.5411(3) -0.1202(2) 0.42376(13) 0.0445(7) Uani 1 1 d . . . . .
H57A H 0.4892 -0.0988 0.3875 0.067 Uiso 1 1 calc GR . . . .
H57B H 0.4941 -0.1163 0.4596 0.067 Uiso 1 1 calc GR . . . .
H57C H 0.5909 -0.1934 0.4280 0.067 Uiso 1 1 calc GR . . . .
C58 C 0.4615(2) 0.2586(2) 0.42837(12) 0.0377(6) Uani 1 1 d . . . . .
C59 C 0.5807(2) 0.2175(2) 0.42594(12) 0.0390(6) Uani 1 1 d . . . . .
H59 H 0.6296 0.2613 0.4271 0.047 Uiso 1 1 calc R . . . .
C60 C 0.6307(2) 0.1143(2) 0.42178(11) 0.0368(6) Uani 1 1 d . . . . .
C61 C 0.5580(2) 0.0511(2) 0.42136(11) 0.0357(6) Uani 1 1 d . . . . .
C62 C 0.4391(2) 0.0922(2) 0.42436(11) 0.0358(6) Uani 1 1 d . . . . .
H62 H 0.3903 0.0480 0.4241 0.043 Uiso 1 1 calc R . . . .
C63 C 0.3889(2) 0.1963(2) 0.42771(11) 0.0357(6) Uani 1 1 d . . . . .
C64 C 0.2579(2) 0.2389(2) 0.42992(12) 0.0400(6) Uani 1 1 d . . . . .
H64A H 0.2272 0.1843 0.4568 0.048 Uiso 1 1 calc R . . . .
H64B H 0.2383 0.3024 0.4468 0.048 Uiso 1 1 calc R . . . .
C65 C 0.1413(4) 0.5751(2) 0.25743(16) 0.0633(9) Uani 1 1 d . . . . .
H65A H 0.2224 0.5573 0.2724 0.095 Uiso 1 1 calc GR . . . .
H65B H 0.0888 0.5841 0.2909 0.095 Uiso 1 1 calc GR . . . .
H65C H 0.1225 0.6415 0.2256 0.095 Uiso 1 1 calc GR . . . .
C66 C 0.1012(3) 0.0443(3) 0.37836(16) 0.0561(8) Uani 1 1 d . . . . .
H66A H 0.1117 0.0169 0.3419 0.084 Uiso 1 1 calc GR . . . .
H66B H 0.0233 0.0952 0.3763 0.084 Uiso 1 1 calc GR . . . .
H66C H 0.1091 -0.0148 0.4142 0.084 Uiso 1 1 calc GR . . . .
C67 C 0.1433(2) 0.3949(2) 0.27234(12) 0.0368(6) Uani 1 1 d . . . . .
C68 C 0.1864(2) 0.3688(2) 0.33099(12) 0.0384(6) Uani 1 1 d . . . . .
H68 H 0.2061 0.4210 0.3465 0.046 Uiso 1 1 calc R . . . .
C69 C 0.2016(2) 0.2683(2) 0.36782(12) 0.0360(6) Uani 1 1 d . . . . .
C70 C 0.1695(2) 0.1949(2) 0.34456(13) 0.0364(6) Uani 1 1 d . . . . .
C71 C 0.1276(2) 0.2205(2) 0.28568(13) 0.0366(6) Uani 1 1 d . . . . .
H71 H 0.1072 0.1685 0.2703 0.044 Uiso 1 1 calc R . . . .
C72 C 0.1145(2) 0.3204(2) 0.24846(12) 0.0358(6) Uani 1 1 d . . . . .
C73 C 0.0720(2) 0.3471(2) 0.18377(13) 0.0412(6) Uani 1 1 d . . . . .
H73A H 0.0225 0.4220 0.1723 0.049 Uiso 1 1 calc R . . . .
H73B H 0.0231 0.3012 0.1795 0.049 Uiso 1 1 calc R . . . .
Mg1 Mg 0.40308(9) 0.38078(8) 0.76717(5) 0.0501(3) Uani 1 1 d . . . . .
Mg2 Mg 0.57274(8) 0.23354(8) 0.72234(4) 0.0440(2) Uani 1 1 d . . . . .
O1 O 0.45793(19) 0.51182(16) 0.76380(10) 0.0523(5) Uani 1 1 d . . . . .
O2 O 0.53924(15) 0.09357(15) 0.72699(9) 0.0429(5) Uani 1 1 d . . . . .
O3 O 0.36947(18) 0.47627(16) 0.06071(9) 0.0478(5) Uani 1 1 d . . . . .
O4 O 0.16606(17) 0.15882(16) 0.14874(11) 0.0545(5) Uani 1 1 d . . . . .
O5 O 0.80338(17) 0.32620(16) 0.11586(9) 0.0466(5) Uani 1 1 d . . . . .
O6 O 0.55715(17) 0.07493(16) 0.05916(10) 0.0499(5) Uani 1 1 d . . . . .
O7 O 0.79355(16) 0.25477(15) 0.34674(9) 0.0433(5) Uani 1 1 d . . . . .
O8 O 0.8601(2) -0.07808(16) 0.23861(10) 0.0556(5) Uani 1 1 d . . . . .
O9 O 0.40808(18) 0.36205(15) 0.43163(10) 0.0483(5) Uani 1 1 d . . . . .
O10 O 0.61177(16) -0.05133(15) 0.41820(9) 0.0433(4) Uani 1 1 d . . . . .
O11 O 0.12712(18) 0.49335(15) 0.23396(9) 0.0473(5) Uani 1 1 d . . . . .
O12 O 0.18576(16) 0.09514(15) 0.38211(9) 0.0461(5) Uani 1 1 d . . . . .


_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 Mg1 2.403(10) . ?
Br1 Mg2 2.327(11) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.403(5) . ?
C1 Mg1 2.116(3) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.534(7) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.408(8) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.462(8) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.471(7) . ?
C6 Mg2 2.553(9) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.510(5) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.504(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.469(7) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.506(4) . ?
C11 Mg2 2.109(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.519(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.494(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.504(5) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C17 1.476(5) . ?
C16 Mg2 2.297(3) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.512(5) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.507(5) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.502(6) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.488(5) . ?
C21 O1 1.451(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.430(5) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.444(5) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 O1 1.435(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.485(4) . ?
C25 O2 1.457(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.474(5) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.462(5) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 O2 1.449(3) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C29 O3 1.404(4) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C30 O4 1.413(4) . ?
C31 C32 1.385(4) . ?
C31 C36 1.380(4) . ?
C31 O3 1.369(3) . ?
C32 C33 1.382(4) . ?
C33 C34 1.386(4) . ?
C33 C73 1.509(4) . ?
C34 C35 1.380(4) . ?
C34 O4 1.366(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.386(4) . ?
C36 C37 1.508(4) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C42 1.499(4) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C38 O5 1.396(4) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C39 O6 1.396(4) . ?
C40 C41 1.380(4) . ?
C40 C45 1.378(4) . ?
C40 O5 1.368(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.381(4) . ?
C42 C43 1.383(4) . ?
C43 C44 1.376(4) . ?
C43 O6 1.370(3) . ?
C44 H44 0.9500 . ?
C44 C45 1.382(4) . ?
C45 C46 1.497(4) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C51 1.500(4) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C47 O7 1.408(3) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C48 O8 1.379(4) . ?
C49 C50 1.376(4) . ?
C49 C54 1.385(4) . ?
C49 O7 1.369(3) . ?
C50 H50 0.9500 . ?
C50 C51 1.390(4) . ?
C51 C52 1.381(4) . ?
C52 C53 1.375(4) . ?
C52 O8 1.379(3) . ?
C53 H53 0.9500 . ?
C53 C54 1.377(4) . ?
C54 C55 1.508(4) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C60 1.508(4) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C56 O9 1.403(4) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C57 O10 1.411(3) . ?
C58 C59 1.377(4) . ?
C58 C63 1.378(4) . ?
C58 O9 1.380(3) . ?
C59 H59 0.9500 . ?
C59 C60 1.377(4) . ?
C60 C61 1.386(4) . ?
C61 C62 1.375(4) . ?
C61 O10 1.369(3) . ?
C62 H62 0.9500 . ?
C62 C63 1.383(4) . ?
C63 C64 1.509(4) . ?
C64 H64A 0.9900 . ?
C64 H64B 0.9900 . ?
C64 C69 1.497(4) . ?
C65 H65A 0.9800 . ?
C65 H65B 0.9800 . ?
C65 H65C 0.9800 . ?
C65 O11 1.393(4) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C66 O12 1.392(3) . ?
C67 C68 1.372(4) . ?
C67 C72 1.383(4) . ?
C67 O11 1.368(3) . ?
C68 H68 0.9500 . ?
C68 C69 1.378(4) . ?
C69 C70 1.379(4) . ?
C70 C71 1.373(4) . ?
C70 O12 1.375(3) . ?
C71 H71 0.9500 . ?
C71 C72 1.378(4) . ?
C72 C73 1.496(4) . ?
C73 H73A 0.9900 . ?
C73 H73B 0.9900 . ?
Mg1 Mg2 2.7670(18) . ?
Mg1 O1 2.046(3) . ?
Mg2 O2 2.025(2) . ?

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
Mg2 Br1 Mg1 71.6(3) . . ?
H1A C1 H1B 107.2 . . ?
C2 C1 H1A 108.0 . . ?
C2 C1 H1B 108.0 . . ?
C2 C1 Mg1 117.4(3) . . ?
Mg1 C1 H1A 108.0 . . ?
Mg1 C1 H1B 108.0 . . ?
C1 C2 H2A 107.7 . . ?
C1 C2 H2B 107.7 . . ?
C1 C2 C3 118.6(4) . . ?
H2A C2 H2B 107.1 . . ?
C3 C2 H2A 107.7 . . ?
C3 C2 H2B 107.7 . . ?
C2 C3 H3A 108.6 . . ?
C2 C3 H3B 108.6 . . ?
H3A C3 H3B 107.6 . . ?
C4 C3 C2 114.5(5) . . ?
C4 C3 H3A 108.6 . . ?
C4 C3 H3B 108.6 . . ?
C3 C4 H4A 108.3 . . ?
C3 C4 H4B 108.3 . . ?
C3 C4 C5 115.9(5) . . ?
H4A C4 H4B 107.4 . . ?
C5 C4 H4A 108.3 . . ?
C5 C4 H4B 108.3 . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
H6A C6 H6B 111.2 . . ?
C7 C6 H6A 114.1 . . ?
C7 C6 H6B 114.1 . . ?
C7 C6 Mg2 87.5(4) . . ?
Mg2 C6 H6A 114.1 . . ?
Mg2 C6 H6B 114.1 . . ?
C6 C7 H7A 110.6 . . ?
C6 C7 H7B 110.6 . . ?
C6 C7 C8 105.5(4) . . ?
H7A C7 H7B 108.8 . . ?
C8 C7 H7A 110.6 . . ?
C8 C7 H7B 110.6 . . ?
C7 C8 H8A 109.1 . . ?
C7 C8 H8B 109.1 . . ?
H8A C8 H8B 107.9 . . ?
C9 C8 C7 112.3(3) . . ?
C9 C8 H8A 109.1 . . ?
C9 C8 H8B 109.1 . . ?
C8 C9 H9A 109.4 . . ?
C8 C9 H9B 109.4 . . ?
H9A C9 H9B 108.0 . . ?
C10 C9 C8 111.4(4) . . ?
C10 C9 H9A 109.4 . . ?
C10 C9 H9B 109.4 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
H11A C11 H11B 107.3 . . ?
C12 C11 H11A 108.1 . . ?
C12 C11 H11B 108.1 . . ?
C12 C11 Mg2 116.9(2) . . ?
Mg2 C11 H11A 108.1 . . ?
Mg2 C11 H11B 108.1 . . ?
C11 C12 H12A 108.2 . . ?
C11 C12 H12B 108.2 . . ?
C11 C12 C13 116.5(3) . . ?
H12A C12 H12B 107.3 . . ?
C13 C12 H12A 108.2 . . ?
C13 C12 H12B 108.2 . . ?
C12 C13 H13A 108.6 . . ?
C12 C13 H13B 108.6 . . ?
H13A C13 H13B 107.5 . . ?
C14 C13 C12 114.8(3) . . ?
C14 C13 H13A 108.6 . . ?
C14 C13 H13B 108.6 . . ?
C13 C14 H14A 108.7 . . ?
C13 C14 H14B 108.7 . . ?
C13 C14 C15 114.1(3) . . ?
H14A C14 H14B 107.6 . . ?
C15 C14 H14A 108.7 . . ?
C15 C14 H14B 108.7 . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
H16A C16 H16B 106.1 . . ?
C17 C16 H16A 105.5 . . ?
C17 C16 H16B 105.5 . . ?
C17 C16 Mg2 127.2(2) . . ?
Mg2 C16 H16A 105.5 . . ?
Mg2 C16 H16B 105.5 . . ?
C16 C17 H17A 108.6 . . ?
C16 C17 H17B 108.6 . . ?
C16 C17 C18 114.7(3) . . ?
H17A C17 H17B 107.6 . . ?
C18 C17 H17A 108.6 . . ?
C18 C17 H17B 108.6 . . ?
C17 C18 H18A 108.4 . . ?
C17 C18 H18B 108.4 . . ?
H18A C18 H18B 107.5 . . ?
C19 C18 C17 115.4(3) . . ?
C19 C18 H18A 108.4 . . ?
C19 C18 H18B 108.4 . . ?
C18 C19 H19A 108.9 . . ?
C18 C19 H19B 108.9 . . ?
H19A C19 H19B 107.8 . . ?
C20 C19 C18 113.1(3) . . ?
C20 C19 H19A 108.9 . . ?
C20 C19 H19B 108.9 . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
H21A C21 H21B 108.6 . . ?
C22 C21 H21A 110.4 . . ?
C22 C21 H21B 110.4 . . ?
O1 C21 H21A 110.4 . . ?
O1 C21 H21B 110.4 . . ?
O1 C21 C22 106.6(2) . . ?
C21 C22 H22A 110.9 . . ?
C21 C22 H22B 110.9 . . ?
H22A C22 H22B 108.9 . . ?
C23 C22 C21 104.5(3) . . ?
C23 C22 H22A 110.9 . . ?
C23 C22 H22B 110.9 . . ?
C22 C23 H23A 109.9 . . ?
C22 C23 H23B 109.9 . . ?
C22 C23 C24 108.7(3) . . ?
H23A C23 H23B 108.3 . . ?
C24 C23 H23A 109.9 . . ?
C24 C23 H23B 109.9 . . ?
C23 C24 H24A 110.7 . . ?
C23 C24 H24B 110.7 . . ?
H24A C24 H24B 108.8 . . ?
O1 C24 C23 105.0(3) . . ?
O1 C24 H24A 110.7 . . ?
O1 C24 H24B 110.7 . . ?
H25A C25 H25B 108.7 . . ?
C26 C25 H25A 110.6 . . ?
C26 C25 H25B 110.6 . . ?
O2 C25 H25A 110.6 . . ?
O2 C25 H25B 110.6 . . ?
O2 C25 C26 105.7(2) . . ?
C25 C26 H26A 111.0 . . ?
C25 C26 H26B 111.0 . . ?
H26A C26 H26B 109.0 . . ?
C27 C26 C25 104.0(3) . . ?
C27 C26 H26A 111.0 . . ?
C27 C26 H26B 111.0 . . ?
C26 C27 H27A 110.7 . . ?
C26 C27 H27B 110.7 . . ?
H27A C27 H27B 108.8 . . ?
C28 C27 C26 105.1(3) . . ?
C28 C27 H27A 110.7 . . ?
C28 C27 H27B 110.7 . . ?
C27 C28 H28A 110.8 . . ?
C27 C28 H28B 110.8 . . ?
H28A C28 H28B 108.9 . . ?
O2 C28 C27 104.8(2) . . ?
O2 C28 H28A 110.8 . . ?
O2 C28 H28B 110.8 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O3 C29 H29A 109.5 . . ?
O3 C29 H29B 109.5 . . ?
O3 C29 H29C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O4 C30 H30A 109.5 . . ?
O4 C30 H30B 109.5 . . ?
O4 C30 H30C 109.5 . . ?
C36 C31 C32 121.5(3) . . ?
O3 C31 C32 122.6(3) . . ?
O3 C31 C36 116.0(2) . . ?
C33 C32 C31 120.4(3) . . ?
C32 C33 C34 118.4(3) . . ?
C32 C33 C73 119.9(2) . . ?
C34 C33 C73 121.6(3) . . ?
C35 C34 C33 120.8(3) . . ?
O4 C34 C33 115.7(2) . . ?
O4 C34 C35 123.5(3) . . ?
C34 C35 H35 119.5 . . ?
C34 C35 C36 121.0(3) . . ?
C36 C35 H35 119.5 . . ?
C31 C36 C35 117.8(3) . . ?
C31 C36 C37 121.7(3) . . ?
C35 C36 C37 120.5(3) . . ?
C36 C37 H37A 109.2 . . ?
C36 C37 H37B 109.2 . . ?
H37A C37 H37B 107.9 . . ?
C42 C37 C36 112.1(2) . . ?
C42 C37 H37A 109.2 . . ?
C42 C37 H37B 109.2 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
O5 C38 H38A 109.5 . . ?
O5 C38 H38B 109.5 . . ?
O5 C38 H38C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O6 C39 H39A 109.5 . . ?
O6 C39 H39B 109.5 . . ?
O6 C39 H39C 109.5 . . ?
C45 C40 C41 120.6(2) . . ?
O5 C40 C41 122.4(3) . . ?
O5 C40 C45 117.0(2) . . ?
C40 C41 H41 119.4 . . ?
C40 C41 C42 121.2(3) . . ?
C42 C41 H41 119.4 . . ?
C41 C42 C37 121.0(3) . . ?
C41 C42 C43 118.1(2) . . ?
C43 C42 C37 120.8(2) . . ?
C44 C43 C42 120.6(3) . . ?
O6 C43 C42 116.1(2) . . ?
O6 C43 C44 123.3(3) . . ?
C43 C44 H44 119.4 . . ?
C43 C44 C45 121.2(3) . . ?
C45 C44 H44 119.4 . . ?
C40 C45 C44 118.2(2) . . ?
C40 C45 C46 121.1(2) . . ?
C44 C45 C46 120.7(3) . . ?
C45 C46 H46A 109.3 . . ?
C45 C46 H46B 109.3 . . ?
C45 C46 C51 111.7(2) . . ?
H46A C46 H46B 107.9 . . ?
C51 C46 H46A 109.3 . . ?
C51 C46 H46B 109.3 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O7 C47 H47A 109.5 . . ?
O7 C47 H47B 109.5 . . ?
O7 C47 H47C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O8 C48 H48A 109.5 . . ?
O8 C48 H48B 109.5 . . ?
O8 C48 H48C 109.5 . . ?
C50 C49 C54 120.5(2) . . ?
O7 C49 C50 123.9(2) . . ?
O7 C49 C54 115.5(2) . . ?
C49 C50 H50 119.4 . . ?
C49 C50 C51 121.2(2) . . ?
C51 C50 H50 119.4 . . ?
C50 C51 C46 120.9(2) . . ?
C52 C51 C46 121.2(2) . . ?
C52 C51 C50 117.9(2) . . ?
C53 C52 C51 120.6(3) . . ?
C53 C52 O8 122.7(3) . . ?
O8 C52 C51 116.6(3) . . ?
C52 C53 H53 119.2 . . ?
C52 C53 C54 121.6(3) . . ?
C54 C53 H53 119.2 . . ?
C49 C54 C55 120.6(3) . . ?
C53 C54 C49 118.1(3) . . ?
C53 C54 C55 121.2(2) . . ?
C54 C55 H55A 109.1 . . ?
C54 C55 H55B 109.1 . . ?
C54 C55 C60 112.4(2) . . ?
H55A C55 H55B 107.9 . . ?
C60 C55 H55A 109.1 . . ?
C60 C55 H55B 109.1 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
O9 C56 H56A 109.5 . . ?
O9 C56 H56B 109.5 . . ?
O9 C56 H56C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
O10 C57 H57A 109.5 . . ?
O10 C57 H57B 109.5 . . ?
O10 C57 H57C 109.5 . . ?
C59 C58 C63 120.5(3) . . ?
C59 C58 O9 123.2(2) . . ?
C63 C58 O9 116.4(2) . . ?
C58 C59 H59 119.3 . . ?
C58 C59 C60 121.4(2) . . ?
C60 C59 H59 119.3 . . ?
C59 C60 C55 121.3(2) . . ?
C59 C60 C61 118.3(2) . . ?
C61 C60 C55 120.4(2) . . ?
C62 C61 C60 120.1(2) . . ?
O10 C61 C60 116.1(2) . . ?
O10 C61 C62 123.8(2) . . ?
C61 C62 H62 119.2 . . ?
C61 C62 C63 121.6(2) . . ?
C63 C62 H62 119.2 . . ?
C58 C63 C62 118.1(2) . . ?
C58 C63 C64 121.9(2) . . ?
C62 C63 C64 120.0(2) . . ?
C63 C64 H64A 109.5 . . ?
C63 C64 H64B 109.5 . . ?
H64A C64 H64B 108.1 . . ?
C69 C64 C63 110.5(2) . . ?
C69 C64 H64A 109.5 . . ?
C69 C64 H64B 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
O11 C65 H65A 109.5 . . ?
O11 C65 H65B 109.5 . . ?
O11 C65 H65C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
O12 C66 H66A 109.5 . . ?
O12 C66 H66B 109.5 . . ?
O12 C66 H66C 109.5 . . ?
C68 C67 C72 120.6(2) . . ?
O11 C67 C68 123.4(2) . . ?
O11 C67 C72 116.0(2) . . ?
C67 C68 H68 119.4 . . ?
C67 C68 C69 121.3(3) . . ?
C69 C68 H68 119.4 . . ?
C68 C69 C64 120.3(2) . . ?
C68 C69 C70 118.1(3) . . ?
C70 C69 C64 121.5(2) . . ?
C71 C70 C69 120.7(2) . . ?
C71 C70 O12 122.2(2) . . ?
O12 C70 C69 117.0(2) . . ?
C70 C71 H71 119.4 . . ?
C70 C71 C72 121.2(2) . . ?
C72 C71 H71 119.4 . . ?
C67 C72 C73 120.8(2) . . ?
C71 C72 C67 118.1(3) . . ?
C71 C72 C73 121.1(2) . . ?
C33 C73 H73A 109.1 . . ?
C33 C73 H73B 109.1 . . ?
C72 C73 C33 112.3(2) . . ?
C72 C73 H73A 109.1 . . ?
C72 C73 H73B 109.1 . . ?
H73A C73 H73B 107.9 . . ?
Br1 Mg1 Mg2 52.9(2) . . ?
C1 Mg1 Br1 115.8(2) . . ?
C1 Mg1 Mg2 140.35(10) . . ?
O1 Mg1 Br1 101.0(2) . . ?
O1 Mg1 C1 110.05(12) . . ?
O1 Mg1 Mg2 109.51(8) . . ?
Br1 Mg2 Mg1 55.5(2) . . ?
C6 Mg2 Mg1 53.92(14) . . ?
C11 Mg2 Br1 116.9(2) . . ?
C11 Mg2 C6 119.37(17) . . ?
C11 Mg2 C16 113.71(13) . . ?
C11 Mg2 Mg1 136.04(10) . . ?
C16 Mg2 Br1 108.3(2) . . ?
C16 Mg2 C6 106.70(16) . . ?
C16 Mg2 Mg1 52.85(9) . . ?
O2 Mg2 Br1 101.8(2) . . ?
O2 Mg2 C6 100.65(14) . . ?
O2 Mg2 C11 108.45(11) . . ?
O2 Mg2 C16 106.54(11) . . ?
O2 Mg2 Mg1 115.50(8) . . ?
C21 O1 Mg1 122.88(17) . . ?
C24 O1 C21 108.6(2) . . ?
C24 O1 Mg1 127.6(2) . . ?
C25 O2 Mg2 122.52(16) . . ?
C28 O2 C25 108.9(2) . . ?
C28 O2 Mg2 126.95(17) . . ?
C31 O3 C29 116.8(2) . . ?
C34 O4 C30 116.7(2) . . ?
C40 O5 C38 117.5(2) . . ?
C43 O6 C39 117.7(2) . . ?
C49 O7 C47 118.3(2) . . ?
C48 O8 C52 117.5(3) . . ?
C58 O9 C56 117.4(2) . . ?
C61 O10 C57 117.2(2) . . ?
C67 O11 C65 118.5(2) . . ?
C70 O12 C66 117.2(2) . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
C21 H21B O5 0.99 2.52 3.333(4) 138.9 2_666
C25 H25B O12 0.99 2.59 3.463(4) 146.5 2_656
C35 H35 O6 0.95 2.61 3.224(4) 122.4 .
C57 H57A O2 0.98 2.62 3.498(4) 149.0 2_656
C59 H59 O7 0.95 2.64 3.164(4) 115.2 .
C62 H62 O12 0.95 2.50 3.193(4) 129.9 .

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
C1 C2 C3 C4 -117.3(7) . . . . ?
C2 C3 C4 C5 166.5(7) . . . . ?
C6 C7 C8 C9 -176.8(4) . . . . ?
C7 C8 C9 C10 178.2(4) . . . . ?
C11 C12 C13 C14 177.4(3) . . . . ?
C12 C13 C14 C15 -172.0(3) . . . . ?
C16 C17 C18 C19 179.2(3) . . . . ?
C17 C18 C19 C20 67.6(4) . . . . ?
C21 C22 C23 C24 24.4(6) . . . . ?
C22 C21 O1 C24 -2.6(4) . . . . ?
C22 C21 O1 Mg1 -172.4(2) . . . . ?
C22 C23 C24 O1 -26.2(6) . . . . ?
C23 C24 O1 C21 17.2(5) . . . . ?
C23 C24 O1 Mg1 -173.6(3) . . . . ?
C25 C26 C27 C28 33.8(4) . . . . ?
C26 C25 O2 C28 4.0(3) . . . . ?
C26 C25 O2 Mg2 170.2(2) . . . . ?
C26 C27 C28 O2 -31.5(4) . . . . ?
C27 C28 O2 C25 17.0(4) . . . . ?
C27 C28 O2 Mg2 -148.5(3) . . . . ?
C31 C32 C33 C34 -1.0(4) . . . . ?
C31 C32 C33 C73 177.9(2) . . . . ?
C31 C36 C37 C42 90.6(3) . . . . ?
C32 C31 C36 C35 -2.4(4) . . . . ?
C32 C31 C36 C37 178.5(2) . . . . ?
C32 C31 O3 C29 0.7(4) . . . . ?
C32 C33 C34 C35 -1.4(4) . . . . ?
C32 C33 C34 O4 178.4(2) . . . . ?
C32 C33 C73 C72 -86.4(3) . . . . ?
C33 C34 C35 C36 1.9(4) . . . . ?
C33 C34 O4 C30 172.1(3) . . . . ?
C34 C33 C73 C72 92.5(3) . . . . ?
C34 C35 C36 C31 0.0(4) . . . . ?
C34 C35 C36 C37 179.1(2) . . . . ?
C35 C34 O4 C30 -8.0(4) . . . . ?
C35 C36 C37 C42 -88.4(3) . . . . ?
C36 C31 C32 C33 2.9(4) . . . . ?
C36 C31 O3 C29 -179.0(2) . . . . ?
C36 C37 C42 C41 -92.1(3) . . . . ?
C36 C37 C42 C43 85.9(3) . . . . ?
C37 C42 C43 C44 -174.4(2) . . . . ?
C37 C42 C43 O6 4.5(4) . . . . ?
C40 C41 C42 C37 176.0(2) . . . . ?
C40 C41 C42 C43 -2.1(4) . . . . ?
C40 C45 C46 C51 91.1(3) . . . . ?
C41 C40 C45 C44 3.2(4) . . . . ?
C41 C40 C45 C46 -175.2(2) . . . . ?
C41 C40 O5 C38 -27.5(4) . . . . ?
C41 C42 C43 C44 3.7(4) . . . . ?
C41 C42 C43 O6 -177.5(2) . . . . ?
C42 C43 C44 C45 -1.8(4) . . . . ?
C42 C43 O6 C39 166.2(3) . . . . ?
C43 C44 C45 C40 -1.6(4) . . . . ?
C43 C44 C45 C46 176.8(2) . . . . ?
C44 C43 O6 C39 -15.0(4) . . . . ?
C44 C45 C46 C51 -87.3(3) . . . . ?
C45 C40 C41 C42 -1.4(4) . . . . ?
C45 C40 O5 C38 153.9(3) . . . . ?
C45 C46 C51 C50 -83.9(3) . . . . ?
C45 C46 C51 C52 94.4(3) . . . . ?
C46 C51 C52 C53 -178.0(2) . . . . ?
C46 C51 C52 O8 -0.4(4) . . . . ?
C49 C50 C51 C46 177.6(2) . . . . ?
C49 C50 C51 C52 -0.7(4) . . . . ?
C49 C54 C55 C60 82.3(3) . . . . ?
C50 C49 C54 C53 0.6(4) . . . . ?
C50 C49 C54 C55 -179.2(2) . . . . ?
C50 C49 O7 C47 -8.1(4) . . . . ?
C50 C51 C52 C53 0.3(4) . . . . ?
C50 C51 C52 O8 177.8(2) . . . . ?
C51 C52 C53 C54 0.5(4) . . . . ?
C51 C52 O8 C48 147.0(3) . . . . ?
C52 C53 C54 C49 -1.0(4) . . . . ?
C52 C53 C54 C55 178.8(2) . . . . ?
C53 C52 O8 C48 -35.5(4) . . . . ?
C53 C54 C55 C60 -97.5(3) . . . . ?
C54 C49 C50 C51 0.2(4) . . . . ?
C54 C49 O7 C47 171.2(2) . . . . ?
C54 C55 C60 C59 -94.4(3) . . . . ?
C54 C55 C60 C61 85.0(3) . . . . ?
C55 C60 C61 C62 -178.7(2) . . . . ?
C55 C60 C61 O10 1.6(4) . . . . ?
C58 C59 C60 C55 178.1(2) . . . . ?
C58 C59 C60 C61 -1.3(4) . . . . ?
C58 C63 C64 C69 99.8(3) . . . . ?
C59 C58 C63 C62 -0.2(4) . . . . ?
C59 C58 C63 C64 -179.6(2) . . . . ?
C59 C58 O9 C56 -20.8(4) . . . . ?
C59 C60 C61 C62 0.7(4) . . . . ?
C59 C60 C61 O10 -178.9(2) . . . . ?
C60 C61 C62 C63 0.1(4) . . . . ?
C60 C61 O10 C57 173.9(2) . . . . ?
C61 C62 C63 C58 -0.4(4) . . . . ?
C61 C62 C63 C64 179.0(2) . . . . ?
C62 C61 O10 C57 -5.8(4) . . . . ?
C62 C63 C64 C69 -79.6(3) . . . . ?
C63 C58 C59 C60 1.1(4) . . . . ?
C63 C58 O9 C56 159.2(3) . . . . ?
C63 C64 C69 C68 -88.4(3) . . . . ?
C63 C64 C69 C70 88.1(3) . . . . ?
C64 C69 C70 C71 -174.2(2) . . . . ?
C64 C69 C70 O12 3.3(3) . . . . ?
C67 C68 C69 C64 175.0(2) . . . . ?
C67 C68 C69 C70 -1.6(4) . . . . ?
C67 C72 C73 C33 84.7(3) . . . . ?
C68 C67 C72 C71 1.6(4) . . . . ?
C68 C67 C72 C73 -177.5(2) . . . . ?
C68 C67 O11 C65 -8.2(4) . . . . ?
C68 C69 C70 C71 2.3(4) . . . . ?
C68 C69 C70 O12 179.9(2) . . . . ?
C69 C70 C71 C72 -1.1(4) . . . . ?
C69 C70 O12 C66 142.7(3) . . . . ?
C70 C71 C72 C67 -0.9(4) . . . . ?
C70 C71 C72 C73 178.2(2) . . . . ?
C71 C70 O12 C66 -39.8(4) . . . . ?
C71 C72 C73 C33 -94.4(3) . . . . ?
C72 C67 C68 C69 -0.4(4) . . . . ?
C72 C67 O11 C65 172.5(3) . . . . ?
C73 C33 C34 C35 179.8(2) . . . . ?
C73 C33 C34 O4 -0.4(4) . . . . ?
Mg1 C1 C2 C3 171.1(4) . . . . ?
Mg2 C6 C7 C8 -151.8(3) . . . . ?
Mg2 C11 C12 C13 176.8(2) . . . . ?
Mg2 C16 C17 C18 -135.7(2) . . . . ?
O1 C21 C22 C23 -13.2(4) . . . . ?
O2 C25 C26 C27 -23.1(4) . . . . ?
O3 C31 C32 C33 -176.8(2) . . . . ?
O3 C31 C36 C35 177.3(2) . . . . ?
O3 C31 C36 C37 -1.8(4) . . . . ?
O4 C34 C35 C36 -177.9(2) . . . . ?
O5 C40 C41 C42 180.0(2) . . . . ?
O5 C40 C45 C44 -178.1(2) . . . . ?
O5 C40 C45 C46 3.5(4) . . . . ?
O6 C43 C44 C45 179.4(2) . . . . ?
O7 C49 C50 C51 179.5(2) . . . . ?
O7 C49 C54 C53 -178.7(2) . . . . ?
O7 C49 C54 C55 1.5(3) . . . . ?
O8 C52 C53 C54 -176.8(2) . . . . ?
O9 C58 C59 C60 -179.0(2) . . . . ?
O9 C58 C63 C62 179.9(2) . . . . ?
O9 C58 C63 C64 0.5(4) . . . . ?
O10 C61 C62 C63 179.8(2) . . . . ?
O11 C67 C68 C69 -179.7(2) . . . . ?
O11 C67 C72 C71 -179.0(2) . . . . ?
O11 C67 C72 C73 1.8(3) . . . . ?
O12 C70 C71 C72 -178.5(2) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_6
_database_code_depnum_ccdc_archive 'CCDC 1942608'
loop_
_audit_author_name
_audit_author_address
'Lingyi Shen'
;Northwest University
China
;
_audit_update_record             
;
2019-07-23 deposited with the CCDC.	2020-01-07 downloaded from the CCDC.
;
_audit_creation_date             2019-07-23
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_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
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   14.0100(7)
_cell_length_b                   17.8060(9)
_cell_length_c                   25.7096(13)
_cell_angle_alpha                95.703(2)
_cell_angle_beta                 103.750(2)
_cell_angle_gamma                102.801(2)
_cell_volume                     5996.2(5)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9639
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      24.83
_cell_measurement_theta_min      2.21
_shelx_estimated_absorpt_T_max   0.983
_shelx_estimated_absorpt_T_min   0.972
_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_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.158
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_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
_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_ambient_temperature      150.01
_diffrn_detector_area_resol_mean ?
_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_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                14721
_reflns_number_total             21184
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_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)'
_computing_structure_solution    ?
_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_R_factor_all          0.1076
_refine_ls_R_factor_gt           0.0772
_refine_ls_restrained_S_all      1.066
_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
_refine_special_details          ?
_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)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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 . . . . .


_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 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) . ?

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
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) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1942605'
loop_
_audit_author_name
_audit_author_address
'Lingyi Shen'
;Northwest University
China
;
_audit_update_record             
;
2019-07-23 deposited with the CCDC.	2020-01-07 downloaded from the CCDC.
;
_audit_creation_date             2019-06-22
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C24 H51 Mg2 O2, C45 H50 O10'
_chemical_formula_sum            'C69 H101 Mg2 O12'
_chemical_formula_weight         1171.11
_chemical_melting_point          ?
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'
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   13.392(4)
_cell_length_b                   21.180(6)
_cell_length_c                   23.936(7)
_cell_angle_alpha                90
_cell_angle_beta                 96.985(4)
_cell_angle_gamma                90
_cell_volume                     6739(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9484
_cell_measurement_temperature    153(2)
_cell_measurement_theta_max      25.045
_cell_measurement_theta_min      2.156
_shelx_estimated_absorpt_T_max   0.982
_shelx_estimated_absorpt_T_min   0.972
_exptl_absorpt_coefficient_mu    0.094
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.4591
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2014/5 (Bruker,2014/5) was used for absorption correction.
wR2(int) was 0.1434 before and 0.0833 after correction.
The Ratio of minimum to maximum transmission is 0.6161.
The λ/2 correction factor is 0.00150.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.154
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2540
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.2
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0795
_diffrn_reflns_av_unetI/netI     0.0869
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            41094
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.320
_diffrn_reflns_theta_min         1.714
_diffrn_ambient_temperature      153.15
_diffrn_detector_area_resol_mean 'fine-focus sealed tube'
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                6623
_reflns_number_total             12056
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.34A (Bruker, 2013)'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'SAINT v8.34A (Bruker, 2013)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_refine_diff_density_max         0.768
_refine_diff_density_min         -0.483
_refine_diff_density_rms         0.082
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     778
_refine_ls_number_reflns         12056
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.1677
_refine_ls_R_factor_gt           0.0976
_refine_ls_restrained_S_all      1.031
_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)+(0.1328P)²+17.2178P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2524
_refine_ls_wR_factor_ref         0.3098
_refine_special_details          ?
_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
 C13-H13A = C13-H13B
 0.96 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C14) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4. Others
 Fixed Sof: H3A(0.5) H3B(0.5)
5.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C6(H6A,H6B), C7(H7A,H7B), C9(H9A,H9B),
 C10(H10A,H10B), C11(H11A,H11B), C14(H14A,H14B), C15(H15A,H15B), C17(H17A,H17B),
  C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B), C22(H22A,
 H22B), C23(H23A,H23B), C24(H24A,H24B), C33(H33A,H33B), C42(H42A,H42B),
 C51(H51A,H51B), C60(H60A,H60B), C69(H69A,H69B)
5.b Aromatic/amide H refined with riding coordinates:
 C28(H28), C31(H31), C37(H37), C40(H40), C46(H46), C49(H49), C55(H55),
 C58(H58), C64(H64), C67(H67)
5.c Idealised Me refined as rotating group:
 C4(H4A,H4B,H4C), C8(H8A,H8B,H8C), C12(H12A,H12B,H12C), C16(H16A,H16B,H16C),
 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)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
C1 C 0.3655(5) 0.2729(4) 0.1945(2) 0.067(2) Uani 1 1 d . . . A 4
H1A H 0.3951 0.2353 0.1782 0.081 Uiso 1 1 calc R . . A 4
H1B H 0.2915 0.2699 0.1856 0.081 Uiso 1 1 calc R . . A 4
C2 C 0.4022(6) 0.3331(5) 0.1651(4) 0.118(4) Uani 1 1 d . . . A 4
H2A H 0.4164 0.3648 0.1954 0.142 Uiso 1 1 calc R . . A 4
H2B H 0.4682 0.3216 0.1534 0.142 Uiso 1 1 calc R . . A 4
C3 C 0.3558(8) 0.3636(6) 0.1230(7) 0.180(7) Uani 1 1 d . . . . .
H3A H 0.2908 0.3769 0.1351 0.215 Uiso 0.5 1 calc R . P A .
H3B H 0.3392 0.3318 0.0930 0.215 Uiso 0.5 1 calc R . P A .
C4 C 0.3926(9) 0.4178(5) 0.0954(4) 0.117(4) Uani 1 1 d . . . B 4
H4A H 0.3699 0.4565 0.1126 0.176 Uiso 1 1 calc GR . . B 4
H4B H 0.3665 0.4170 0.0554 0.176 Uiso 1 1 calc GR . . B 4
H4C H 0.4663 0.4169 0.0996 0.176 Uiso 1 1 calc GR . . B 4
C5 C 0.3439(4) 0.3516(3) 0.3317(2) 0.0489(15) Uani 1 1 d . . . C 4
H5A H 0.272(5) 0.363(3) 0.352(3) 0.08(2) Uiso 1 1 d . . . . .
H5B H 0.330(8) 0.382(5) 0.292(5) 0.17(4) Uiso 1 1 d . . . . .
C6 C 0.4199(4) 0.3990(3) 0.3587(2) 0.0526(16) Uani 1 1 d . . . C 4
H6A H 0.4833 0.3939 0.3418 0.063 Uiso 1 1 calc R . . C 4
H6B H 0.4344 0.3890 0.3993 0.063 Uiso 1 1 calc R . . C 4
C7 C 0.3867(5) 0.4692(3) 0.3526(3) 0.0646(19) Uani 1 1 d . . . C 4
H7A H 0.3705 0.4793 0.3122 0.078 Uiso 1 1 calc R . . C 4
H7B H 0.3246 0.4750 0.3707 0.078 Uiso 1 1 calc R . . C 4
C8 C 0.4652(7) 0.5148(4) 0.3785(3) 0.086(2) Uani 1 1 d . . . C 4
H8A H 0.4764 0.5082 0.4193 0.129 Uiso 1 1 calc GR . . C 4
H8B H 0.4422 0.5581 0.3705 0.129 Uiso 1 1 calc GR . . C 4
H8C H 0.5283 0.5077 0.3625 0.129 Uiso 1 1 calc GR . . C 4
C9 C 0.3692(4) 0.2782(3) 0.4701(2) 0.0413(13) Uani 1 1 d . . . D 4
H9A H 0.3594 0.2389 0.4912 0.050 Uiso 1 1 calc R . . D 4
H9B H 0.4424 0.2866 0.4731 0.050 Uiso 1 1 calc R . . D 4
C10 C 0.3178(4) 0.3329(3) 0.4972(2) 0.0409(13) Uani 1 1 d . . . D 4
H10A H 0.3260 0.3715 0.4748 0.049 Uiso 1 1 calc R . . D 4
H10B H 0.2449 0.3237 0.4942 0.049 Uiso 1 1 calc R . . D 4
C11 C 0.3548(4) 0.3472(3) 0.5582(2) 0.0435(13) Uani 1 1 d . . . D 4
H11A H 0.3544 0.3076 0.5803 0.052 Uiso 1 1 calc R . . D 4
H11B H 0.4253 0.3621 0.5609 0.052 Uiso 1 1 calc R . . D 4
C12 C 0.2925(6) 0.3963(3) 0.5842(3) 0.0658(19) Uani 1 1 d . . . D 4
H12A H 0.2977 0.4367 0.5649 0.099 Uiso 1 1 calc GR . . D 4
H12B H 0.3176 0.4011 0.6242 0.099 Uiso 1 1 calc GR . . D 4
H12C H 0.2220 0.3827 0.5804 0.099 Uiso 1 1 calc GR . . D 4
C13 C 0.3578(4) 0.1784(2) 0.33051(19) 0.0298(11) Uani 1 1 d D . . . .
H13A H 0.298(3) 0.200(3) 0.330(3) 0.08(2) Uiso 1 1 d D . . . .
H13B H 0.396(4) 0.181(3) 0.3009(17) 0.058(17) Uiso 1 1 d D . . . .
C14 C 0.3714(7) 0.1379(4) 0.3767(4) 0.101(3) Uani 1 1 d . U . . .
H14A H 0.3244 0.1511 0.4034 0.121 Uiso 1 1 calc R . . . .
H14B H 0.4405 0.1444 0.3958 0.121 Uiso 1 1 calc R . . . .
C15 C 0.3568(8) 0.0666(5) 0.3660(6) 0.124(4) Uani 1 1 d . . . . .
H15A H 0.4007 0.0532 0.3378 0.149 Uiso 1 1 calc R . . . .
H15B H 0.2862 0.0590 0.3497 0.149 Uiso 1 1 calc R . . . .
C16 C 0.3807(9) 0.0238(6) 0.4204(7) 0.166(6) Uani 1 1 d . . . . .
H16A H 0.4534 0.0236 0.4322 0.249 Uiso 1 1 calc GR . . . .
H16B H 0.3575 -0.0194 0.4118 0.249 Uiso 1 1 calc GR . . . .
H16C H 0.3459 0.0409 0.4509 0.249 Uiso 1 1 calc GR . . . .
C17 C 0.6082(5) 0.2693(5) 0.3626(2) 0.078(3) Uani 1 1 d . . . . .
H17A H 0.6012 0.3109 0.3807 0.094 Uiso 1 1 calc R . . E .
H17B H 0.5799 0.2365 0.3856 0.094 Uiso 1 1 calc R . . E .
C18 C 0.7111(5) 0.2564(4) 0.3582(2) 0.072(2) Uani 1 1 d . . . F 4
H18A H 0.7286 0.2137 0.3730 0.087 Uiso 1 1 calc R . . F 4
H18B H 0.7542 0.2874 0.3809 0.087 Uiso 1 1 calc R . . F 4
C19 C 0.7285(5) 0.2603(4) 0.3003(2) 0.0610(18) Uani 1 1 d . . . . .
H19A H 0.7735 0.2258 0.2909 0.073 Uiso 1 1 calc R . . F .
H19B H 0.7598 0.3013 0.2926 0.073 Uiso 1 1 calc R . . F .
C20 C 0.6267(4) 0.2543(3) 0.26672(19) 0.0391(12) Uani 1 1 d . . . . .
H20A H 0.6201 0.2839 0.2345 0.047 Uiso 1 1 calc R . . . .
H20B H 0.6160 0.2107 0.2521 0.047 Uiso 1 1 calc R . . . .
C21 C 0.0909(5) 0.3019(4) 0.3872(3) 0.0659(18) Uani 1 1 d . . . . .
H21A H 0.1112 0.3448 0.3767 0.079 Uiso 1 1 calc R . . . .
H21B H 0.0895 0.3003 0.4285 0.079 Uiso 1 1 calc R . . . .
C22 C -0.0101(5) 0.2845(3) 0.3564(4) 0.077(2) Uani 1 1 d . . . . .
H22A H -0.0646 0.2983 0.3780 0.093 Uiso 1 1 calc R . . . .
H22B H -0.0198 0.3052 0.3190 0.093 Uiso 1 1 calc R . . . .
C23 C -0.0113(5) 0.2184(3) 0.3503(3) 0.0672(19) Uani 1 1 d . . . . .
H23A H -0.0409 0.2063 0.3119 0.081 Uiso 1 1 calc R . . . .
H23B H -0.0512 0.1987 0.3778 0.081 Uiso 1 1 calc R . . . .
C24 C 0.0983(5) 0.1976(4) 0.3611(4) 0.078(2) Uani 1 1 d . . . . .
H24A H 0.1091 0.1702 0.3949 0.093 Uiso 1 1 calc R . . . .
H24B H 0.1175 0.1738 0.3285 0.093 Uiso 1 1 calc R . . . .
C25 C 0.6063(5) 0.1601(3) 0.4974(2) 0.0575(16) Uani 1 1 d . . . . .
H25A H 0.6247 0.1662 0.5379 0.086 Uiso 1 1 calc GR . . . .
H25B H 0.5506 0.1299 0.4911 0.086 Uiso 1 1 calc GR . . . .
H25C H 0.5854 0.2005 0.4798 0.086 Uiso 1 1 calc GR . . . .
C26 C 1.1419(6) 0.2141(4) 0.5496(3) 0.082(2) Uani 1 1 d . . . . .
H26A H 1.1224 0.1811 0.5748 0.123 Uiso 1 1 calc GR . . . .
H26B H 1.1965 0.2394 0.5694 0.123 Uiso 1 1 calc GR . . . .
H26C H 1.1649 0.1946 0.5163 0.123 Uiso 1 1 calc GR . . . .
C27 C 0.9675(4) 0.2228(2) 0.51746(19) 0.0386(12) Uani 1 1 d . . . . .
C28 C 0.9592(4) 0.1603(2) 0.49887(19) 0.0397(13) Uani 1 1 d . . . . .
H28 H 1.0188 0.1365 0.4969 0.048 Uiso 1 1 calc R . . . .
C29 C 0.8664(4) 0.1317(2) 0.48308(17) 0.0341(12) Uani 1 1 d . . . . .
C30 C 0.7808(4) 0.1670(2) 0.48774(18) 0.0348(12) Uani 1 1 d . . . . .
C31 C 0.7884(4) 0.2294(2) 0.50554(18) 0.0341(12) Uani 1 1 d . . . . .
H31 H 0.7287 0.2528 0.5083 0.041 Uiso 1 1 calc R . . . .
C32 C 0.8810(4) 0.2586(2) 0.51948(17) 0.0346(12) Uani 1 1 d . . . . .
C33 C 0.8872(5) 0.3281(2) 0.53826(19) 0.0408(13) Uani 1 1 d . . . . .
H33A H 0.8315 0.3373 0.5607 0.049 Uiso 1 1 calc R . . . .
H33B H 0.9514 0.3353 0.5626 0.049 Uiso 1 1 calc R . . . .
C34 C 0.6320(5) 0.4081(3) 0.4893(4) 0.090(3) Uani 1 1 d . . . . .
H34A H 0.6641 0.4429 0.5117 0.135 Uiso 1 1 calc GR . . . .
H34B H 0.5846 0.3864 0.5109 0.135 Uiso 1 1 calc GR . . . .
H34C H 0.5958 0.4248 0.4544 0.135 Uiso 1 1 calc GR . . . .
C35 C 1.1338(5) 0.4728(3) 0.4427(3) 0.0595(17) Uani 1 1 d . . . . .
H35A H 1.1151 0.4903 0.4779 0.089 Uiso 1 1 calc GR . . . .
H35B H 1.1793 0.5021 0.4267 0.089 Uiso 1 1 calc GR . . . .
H35C H 1.1676 0.4321 0.4503 0.089 Uiso 1 1 calc GR . . . .
C36 C 0.9630(4) 0.4383(2) 0.42342(18) 0.0341(12) Uani 1 1 d . . . . .
C37 C 0.9675(4) 0.3983(2) 0.47027(18) 0.0370(12) Uani 1 1 d . . . . .
H37 H 1.0310 0.3883 0.4904 0.044 Uiso 1 1 calc R . . . .
C38 C 0.8805(4) 0.3730(2) 0.48789(17) 0.0329(12) Uani 1 1 d . . . . .
C39 C 0.7893(4) 0.3915(2) 0.45894(19) 0.0334(11) Uani 1 1 d . . . . .
C40 C 0.7840(4) 0.4310(2) 0.41173(19) 0.0335(11) Uani 1 1 d . . . . .
H40 H 0.7202 0.4418 0.3922 0.040 Uiso 1 1 calc R . . . .
C41 C 0.8707(4) 0.4545(2) 0.39318(17) 0.0303(11) Uani 1 1 d . . . . .
C42 C 0.8645(4) 0.4951(2) 0.34052(18) 0.0344(11) Uani 1 1 d . . . . .
H42A H 0.9242 0.5230 0.3427 0.041 Uiso 1 1 calc R . . . .
H42B H 0.8039 0.5222 0.3385 0.041 Uiso 1 1 calc R . . . .
C43 C 0.5874(4) 0.4431(3) 0.2463(2) 0.0541(16) Uani 1 1 d . . . . .
H43A H 0.5831 0.4591 0.2077 0.081 Uiso 1 1 calc GR . . . .
H43B H 0.5327 0.4611 0.2650 0.081 Uiso 1 1 calc GR . . . .
H43C H 0.5814 0.3970 0.2456 0.081 Uiso 1 1 calc GR . . . .
C44 C 1.1248(4) 0.3896(3) 0.2286(3) 0.0591(18) Uani 1 1 d . . . . .
H44A H 1.1333 0.4353 0.2252 0.089 Uiso 1 1 calc GR . . . .
H44B H 1.1779 0.3677 0.2113 0.089 Uiso 1 1 calc GR . . . .
H44C H 1.1291 0.3780 0.2684 0.089 Uiso 1 1 calc GR . . . .
C45 C 0.9461(3) 0.3946(2) 0.22154(17) 0.0250(10) Uani 1 1 d . . . . .
C46 C 0.9476(4) 0.4323(2) 0.26886(17) 0.0246(10) Uani 1 1 d . . . . .
H46 H 1.0104 0.4430 0.2895 0.030 Uiso 1 1 calc R . . . .
C47 C 0.8594(4) 0.4548(2) 0.28714(17) 0.0282(11) Uani 1 1 d . . . . .
C48 C 0.7687(4) 0.4375(2) 0.25711(18) 0.0306(11) Uani 1 1 d . . . . .
C49 C 0.7661(4) 0.3996(2) 0.20937(18) 0.0303(11) Uani 1 1 d . . . . .
H49 H 0.7031 0.3889 0.1889 0.036 Uiso 1 1 calc R . . . .
C50 C 0.8545(3) 0.3772(2) 0.19109(16) 0.0228(9) Uani 1 1 d . . . . .
C51 C 0.8491(4) 0.3349(2) 0.13990(17) 0.0303(11) Uani 1 1 d . . . . .
H51A H 0.9073 0.3436 0.1192 0.036 Uiso 1 1 calc R . . . .
H51B H 0.7870 0.3444 0.1145 0.036 Uiso 1 1 calc R . . . .
C52 C 0.5908(4) 0.2209(3) 0.1123(2) 0.0481(15) Uani 1 1 d . . . . .
H52A H 0.6141 0.1892 0.0869 0.072 Uiso 1 1 calc GR . . . .
H52B H 0.5375 0.2465 0.0918 0.072 Uiso 1 1 calc GR . . . .
H52C H 0.5646 0.1996 0.1438 0.072 Uiso 1 1 calc GR . . . .
C53 C 1.1216(4) 0.1691(3) 0.2017(3) 0.0564(16) Uani 1 1 d . . . . .
H53A H 1.1200 0.1781 0.1614 0.085 Uiso 1 1 calc GR . . . .
H53B H 1.1779 0.1407 0.2137 0.085 Uiso 1 1 calc GR . . . .
H53C H 1.1301 0.2086 0.2230 0.085 Uiso 1 1 calc GR . . . .
C54 C 0.9424(4) 0.1721(2) 0.19268(17) 0.0293(11) Uani 1 1 d . . . . .
C55 C 0.9400(4) 0.2346(2) 0.17485(17) 0.0284(10) Uani 1 1 d . . . . .
H55 H 1.0014 0.2572 0.1751 0.034 Uiso 1 1 calc R . . . .
C56 C 0.8494(3) 0.2649(2) 0.15656(16) 0.0249(10) Uani 1 1 d . . . . .
C57 C 0.7617(3) 0.2296(2) 0.15407(16) 0.0266(10) Uani 1 1 d . . . . .
C58 C 0.7643(4) 0.1677(2) 0.17235(16) 0.0297(11) Uani 1 1 d . . . . .
H58 H 0.7030 0.1448 0.1710 0.036 Uiso 1 1 calc R . . . .
C59 C 0.8535(4) 0.1378(2) 0.19253(16) 0.0260(10) Uani 1 1 d . . . . .
C60 C 0.8555(4) 0.0698(2) 0.21428(18) 0.0345(11) Uani 1 1 d . . . . .
H60A H 0.7956 0.0470 0.1961 0.041 Uiso 1 1 calc R . . . .
H60B H 0.9161 0.0482 0.2039 0.041 Uiso 1 1 calc R . . . .
C61 C 0.5887(4) 0.0803(3) 0.2890(2) 0.0498(15) Uani 1 1 d . . . . .
H61A H 0.5838 0.0411 0.3103 0.075 Uiso 1 1 calc GR . . . .
H61B H 0.5328 0.0825 0.2586 0.075 Uiso 1 1 calc GR . . . .
H61C H 0.5857 0.1165 0.3142 0.075 Uiso 1 1 calc GR . . . .
C62 C 1.1020(6) 0.0040(4) 0.3938(3) 0.093(3) Uani 1 1 d . . . . .
H62A H 1.0646 -0.0349 0.3833 0.139 Uiso 1 1 calc GR . . . .
H62B H 1.1525 -0.0044 0.4261 0.139 Uiso 1 1 calc GR . . . .
H62C H 1.1355 0.0185 0.3620 0.139 Uiso 1 1 calc GR . . . .
C63 C 0.9477(4) 0.0572(3) 0.3717(2) 0.0423(13) Uani 1 1 d . . . . .
C64 C 0.9454(4) 0.0594(2) 0.3136(2) 0.0397(12) Uani 1 1 d . . . . .
H64 H 1.0066 0.0551 0.2977 0.048 Uiso 1 1 calc R . . . .
C65 C 0.8563(4) 0.0675(2) 0.27815(18) 0.0329(11) Uani 1 1 d . . . . .
C66 C 0.7673(4) 0.0733(2) 0.30295(19) 0.0331(11) Uani 1 1 d . . . . .
C67 C 0.7700(4) 0.0712(2) 0.3611(2) 0.0371(12) Uani 1 1 d . . . . .
H67 H 0.7090 0.0751 0.3773 0.044 Uiso 1 1 calc R . . . .
C68 C 0.8600(4) 0.0634(2) 0.39630(19) 0.0378(13) Uani 1 1 d . . . . .
C69 C 0.8602(5) 0.0644(2) 0.4605(2) 0.0443(14) Uani 1 1 d . . . . .
H69A H 0.7981 0.0441 0.4703 0.053 Uiso 1 1 calc R . . . .
H69B H 0.9184 0.0399 0.4784 0.053 Uiso 1 1 calc R . . . .
Mg1 Mg 0.40209(14) 0.26987(12) 0.28389(8) 0.0557(6) Uani 1 1 d . . . . .
Mg2 Mg 0.31337(13) 0.26372(10) 0.38338(7) 0.0445(5) Uani 1 1 d . . . . .
O1 O 0.5551(3) 0.2694(2) 0.30523(14) 0.0508(11) Uani 1 1 d . . . . .
O2 O 0.1580(3) 0.25549(19) 0.36989(15) 0.0441(9) Uani 1 1 d . . . . .
O3 O 0.6898(3) 0.13652(17) 0.47334(14) 0.0447(9) Uani 1 1 d . . . . .
O4 O 1.0578(3) 0.2536(2) 0.53283(17) 0.0546(11) Uani 1 1 d . . . . .
O5 O 0.7017(3) 0.36769(18) 0.47703(17) 0.0549(11) Uani 1 1 d . . . . .
O6 O 1.0466(3) 0.46406(19) 0.40429(14) 0.0488(10) Uani 1 1 d . . . . .
O7 O 0.6827(3) 0.46076(18) 0.27680(15) 0.0442(9) Uani 1 1 d . . . . .
O8 O 1.0306(2) 0.37186(16) 0.20109(13) 0.0336(8) Uani 1 1 d . . . . .
O9 O 0.6736(2) 0.26097(16) 0.13354(13) 0.0359(8) Uani 1 1 d . . . . .
O10 O 1.0307(3) 0.14007(16) 0.21150(15) 0.0414(9) Uani 1 1 d . . . . .
O11 O 0.6807(3) 0.08125(17) 0.26595(13) 0.0390(9) Uani 1 1 d . . . . .
O12 O 1.0360(3) 0.0501(2) 0.40797(15) 0.0563(11) Uani 1 1 d . . . . .


_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
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.564(11) . ?
C1 Mg1 2.136(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.291(12) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.441(14) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 H5A 1.16(7) . ?
C5 H5B 1.15(11) . ?
C5 C6 1.518(9) . ?
C5 Mg1 2.264(7) . ?
C5 Mg2 2.300(7) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.553(9) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.504(10) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.531(7) . ?
C9 Mg2 2.140(5) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C11 1.515(7) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.514(8) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.91(2) . ?
C13 H13B 0.92(2) . ?
C13 C14 1.394(11) . ?
C13 Mg1 2.347(6) . ?
C13 Mg2 2.324(5) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.542(12) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.585(17) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.421(9) . ?
C17 O1 1.468(6) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.435(8) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.502(7) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 O1 1.445(6) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.506(9) . ?
C21 O2 1.426(7) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.408(10) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.525(9) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C24 O2 1.465(8) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C25 O3 1.410(7) . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C26 O4 1.420(9) . ?
C27 C28 1.396(7) . ?
C27 C32 1.390(8) . ?
C27 O4 1.384(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.393(8) . ?
C29 C30 1.384(7) . ?
C29 C69 1.523(7) . ?
C30 C31 1.388(7) . ?
C30 O3 1.386(6) . ?
C31 H31 0.9500 . ?
C31 C32 1.390(7) . ?
C32 C33 1.539(7) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C38 1.529(6) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C34 O5 1.326(7) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C35 O6 1.408(7) . ?
C36 C37 1.400(7) . ?
C36 C41 1.397(7) . ?
C36 O6 1.374(6) . ?
C37 H37 0.9500 . ?
C37 C38 1.393(7) . ?
C38 C39 1.386(7) . ?
C39 C40 1.401(6) . ?
C39 O5 1.393(6) . ?
C40 H40 0.9500 . ?
C40 C41 1.386(7) . ?
C41 C42 1.520(6) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C47 1.532(6) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C43 O7 1.441(7) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C44 O8 1.400(6) . ?
C45 C46 1.383(6) . ?
C45 C50 1.398(6) . ?
C45 O8 1.374(5) . ?
C46 H46 0.9500 . ?
C46 C47 1.393(6) . ?
C47 C48 1.383(7) . ?
C48 C49 1.393(6) . ?
C48 O7 1.387(6) . ?
C49 H49 0.9500 . ?
C49 C50 1.394(6) . ?
C50 C51 1.512(6) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C56 1.536(6) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C52 O9 1.439(6) . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C53 O10 1.408(7) . ?
C54 C55 1.391(7) . ?
C54 C59 1.393(7) . ?
C54 O10 1.391(6) . ?
C55 H55 0.9500 . ?
C55 C56 1.395(7) . ?
C56 C57 1.387(6) . ?
C57 C58 1.383(7) . ?
C57 O9 1.390(6) . ?
C58 H58 0.9500 . ?
C58 C59 1.386(7) . ?
C59 C60 1.531(6) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C65 1.528(6) . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 0.9800 . ?
C61 O11 1.410(6) . ?
C62 H62A 0.9800 . ?
C62 H62B 0.9800 . ?
C62 H62C 0.9800 . ?
C62 O12 1.388(7) . ?
C63 C64 1.388(7) . ?
C63 C68 1.383(8) . ?
C63 O12 1.386(7) . ?
C64 H64 0.9500 . ?
C64 C65 1.388(7) . ?
C65 C66 1.400(7) . ?
C66 C67 1.390(6) . ?
C66 O11 1.382(6) . ?
C67 H67 0.9500 . ?
C67 C68 1.393(8) . ?
C68 C69 1.536(6) . ?
C69 H69A 0.9900 . ?
C69 H69B 0.9900 . ?
Mg1 H13A 2.39(7) . ?
Mg1 H13B 1.93(6) . ?
Mg1 Mg2 2.791(3) . ?
Mg1 O1 2.051(4) . ?
Mg2 H5A 2.27(7) . ?
Mg2 H13A 1.86(7) . ?
Mg2 O2 2.074(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
H1A C1 H1B 107.5 . . ?
C2 C1 H1A 108.4 . . ?
C2 C1 H1B 108.4 . . ?
C2 C1 Mg1 115.4(5) . . ?
Mg1 C1 H1A 108.4 . . ?
Mg1 C1 H1B 108.4 . . ?
C1 C2 H2A 105.4 . . ?
C1 C2 H2B 105.4 . . ?
H2A C2 H2B 106.0 . . ?
C3 C2 C1 127.7(9) . . ?
C3 C2 H2A 105.4 . . ?
C3 C2 H2B 105.4 . . ?
C2 C3 H3A 105.6 . . ?
C2 C3 H3B 105.6 . . ?
C2 C3 C4 126.7(11) . . ?
H3A C3 H3B 106.1 . . ?
C4 C3 H3A 105.6 . . ?
C4 C3 H3B 105.6 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
H5A C5 H5B 100(6) . . ?
C6 C5 H5A 104(3) . . ?
C6 C5 H5B 91(5) . . ?
C6 C5 Mg1 117.9(4) . . ?
C6 C5 Mg2 117.4(4) . . ?
Mg1 C5 H5A 136(3) . . ?
Mg1 C5 H5B 93(5) . . ?
Mg1 C5 Mg2 75.4(2) . . ?
Mg2 C5 H5A 74(3) . . ?
Mg2 C5 H5B 152(5) . . ?
C5 C6 H6A 108.5 . . ?
C5 C6 H6B 108.5 . . ?
C5 C6 C7 115.1(5) . . ?
H6A C6 H6B 107.5 . . ?
C7 C6 H6A 108.5 . . ?
C7 C6 H6B 108.5 . . ?
C6 C7 H7A 108.9 . . ?
C6 C7 H7B 108.9 . . ?
H7A C7 H7B 107.7 . . ?
C8 C7 C6 113.5(6) . . ?
C8 C7 H7A 108.9 . . ?
C8 C7 H7B 108.9 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
H9A C9 H9B 107.7 . . ?
C10 C9 H9A 108.9 . . ?
C10 C9 H9B 108.9 . . ?
C10 C9 Mg2 113.4(3) . . ?
Mg2 C9 H9A 108.9 . . ?
Mg2 C9 H9B 108.9 . . ?
C9 C10 H10A 108.1 . . ?
C9 C10 H10B 108.1 . . ?
H10A C10 H10B 107.3 . . ?
C11 C10 C9 116.6(5) . . ?
C11 C10 H10A 108.1 . . ?
C11 C10 H10B 108.1 . . ?
C10 C11 H11A 108.8 . . ?
C10 C11 H11B 108.8 . . ?
H11A C11 H11B 107.7 . . ?
C12 C11 C10 113.7(5) . . ?
C12 C11 H11A 108.8 . . ?
C12 C11 H11B 108.8 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
H13A C13 H13B 121(6) . . ?
C14 C13 H13A 110(4) . . ?
C14 C13 H13B 128(4) . . ?
C14 C13 Mg1 150.3(5) . . ?
C14 C13 Mg2 93.6(4) . . ?
Mg1 C13 H13A 82(5) . . ?
Mg1 C13 H13B 53(4) . . ?
Mg2 C13 H13A 49(4) . . ?
Mg2 C13 H13B 125(4) . . ?
Mg2 C13 Mg1 73.37(17) . . ?
C13 C14 H14A 107.8 . . ?
C13 C14 H14B 107.8 . . ?
C13 C14 C15 118.0(8) . . ?
H14A C14 H14B 107.1 . . ?
C15 C14 H14A 107.8 . . ?
C15 C14 H14B 107.8 . . ?
C14 C15 H15A 108.6 . . ?
C14 C15 H15B 108.6 . . ?
C14 C15 C16 114.5(10) . . ?
H15A C15 H15B 107.6 . . ?
C16 C15 H15A 108.6 . . ?
C16 C15 H15B 108.6 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
H17A C17 H17B 108.5 . . ?
C18 C17 H17A 110.3 . . ?
C18 C17 H17B 110.3 . . ?
C18 C17 O1 107.2(5) . . ?
O1 C17 H17A 110.3 . . ?
O1 C17 H17B 110.3 . . ?
C17 C18 H18A 109.8 . . ?
C17 C18 H18B 109.8 . . ?
C17 C18 C19 109.4(5) . . ?
H18A C18 H18B 108.2 . . ?
C19 C18 H18A 109.8 . . ?
C19 C18 H18B 109.8 . . ?
C18 C19 H19A 110.6 . . ?
C18 C19 H19B 110.6 . . ?
C18 C19 C20 105.6(5) . . ?
H19A C19 H19B 108.7 . . ?
C20 C19 H19A 110.6 . . ?
C20 C19 H19B 110.6 . . ?
C19 C20 H20A 110.6 . . ?
C19 C20 H20B 110.6 . . ?
H20A C20 H20B 108.8 . . ?
O1 C20 C19 105.6(4) . . ?
O1 C20 H20A 110.6 . . ?
O1 C20 H20B 110.6 . . ?
H21A C21 H21B 108.9 . . ?
C22 C21 H21A 110.9 . . ?
C22 C21 H21B 110.9 . . ?
O2 C21 H21A 110.9 . . ?
O2 C21 H21B 110.9 . . ?
O2 C21 C22 104.4(5) . . ?
C21 C22 H22A 110.3 . . ?
C21 C22 H22B 110.3 . . ?
H22A C22 H22B 108.6 . . ?
C23 C22 C21 107.0(6) . . ?
C23 C22 H22A 110.3 . . ?
C23 C22 H22B 110.3 . . ?
C22 C23 H23A 110.6 . . ?
C22 C23 H23B 110.6 . . ?
C22 C23 C24 105.8(6) . . ?
H23A C23 H23B 108.7 . . ?
C24 C23 H23A 110.6 . . ?
C24 C23 H23B 110.6 . . ?
C23 C24 H24A 110.5 . . ?
C23 C24 H24B 110.5 . . ?
H24A C24 H24B 108.7 . . ?
O2 C24 C23 106.2(6) . . ?
O2 C24 H24A 110.5 . . ?
O2 C24 H24B 110.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O3 C25 H25A 109.5 . . ?
O3 C25 H25B 109.5 . . ?
O3 C25 H25C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
O4 C26 H26A 109.5 . . ?
O4 C26 H26B 109.5 . . ?
O4 C26 H26C 109.5 . . ?
C32 C27 C28 119.6(5) . . ?
O4 C27 C28 124.4(5) . . ?
O4 C27 C32 116.0(5) . . ?
C27 C28 H28 118.9 . . ?
C29 C28 C27 122.2(5) . . ?
C29 C28 H28 118.9 . . ?
C28 C29 C69 120.7(5) . . ?
C30 C29 C28 117.6(5) . . ?
C30 C29 C69 121.7(5) . . ?
C29 C30 C31 120.6(5) . . ?
C29 C30 O3 116.1(4) . . ?
O3 C30 C31 123.4(5) . . ?
C30 C31 H31 119.1 . . ?
C30 C31 C32 121.8(5) . . ?
C32 C31 H31 119.1 . . ?
C27 C32 C33 121.2(5) . . ?
C31 C32 C27 118.2(5) . . ?
C31 C32 C33 120.7(5) . . ?
C32 C33 H33A 109.3 . . ?
C32 C33 H33B 109.3 . . ?
H33A C33 H33B 108.0 . . ?
C38 C33 C32 111.6(4) . . ?
C38 C33 H33A 109.3 . . ?
C38 C33 H33B 109.3 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O5 C34 H34A 109.5 . . ?
O5 C34 H34B 109.5 . . ?
O5 C34 H34C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O6 C35 H35A 109.5 . . ?
O6 C35 H35B 109.5 . . ?
O6 C35 H35C 109.5 . . ?
C41 C36 C37 120.9(5) . . ?
O6 C36 C37 123.3(5) . . ?
O6 C36 C41 115.8(4) . . ?
C36 C37 H37 119.4 . . ?
C38 C37 C36 121.3(5) . . ?
C38 C37 H37 119.4 . . ?
C37 C38 C33 120.5(5) . . ?
C39 C38 C33 122.2(5) . . ?
C39 C38 C37 117.2(4) . . ?
C38 C39 C40 121.9(5) . . ?
C38 C39 O5 117.8(4) . . ?
O5 C39 C40 120.3(5) . . ?
C39 C40 H40 119.7 . . ?
C41 C40 C39 120.7(5) . . ?
C41 C40 H40 119.7 . . ?
C36 C41 C42 121.7(4) . . ?
C40 C41 C36 117.9(4) . . ?
C40 C41 C42 120.3(5) . . ?
C41 C42 H42A 109.3 . . ?
C41 C42 H42B 109.3 . . ?
C41 C42 C47 111.6(4) . . ?
H42A C42 H42B 108.0 . . ?
C47 C42 H42A 109.3 . . ?
C47 C42 H42B 109.3 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O7 C43 H43A 109.5 . . ?
O7 C43 H43B 109.5 . . ?
O7 C43 H43C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O8 C44 H44A 109.5 . . ?
O8 C44 H44B 109.5 . . ?
O8 C44 H44C 109.5 . . ?
C46 C45 C50 120.2(4) . . ?
O8 C45 C46 124.3(4) . . ?
O8 C45 C50 115.5(4) . . ?
C45 C46 H46 119.1 . . ?
C45 C46 C47 121.8(4) . . ?
C47 C46 H46 119.1 . . ?
C46 C47 C42 120.0(4) . . ?
C48 C47 C42 121.9(4) . . ?
C48 C47 C46 118.0(4) . . ?
C47 C48 C49 120.8(4) . . ?
C47 C48 O7 116.2(4) . . ?
O7 C48 C49 123.0(4) . . ?
C48 C49 H49 119.5 . . ?
C48 C49 C50 121.1(4) . . ?
C50 C49 H49 119.5 . . ?
C45 C50 C51 122.1(4) . . ?
C49 C50 C45 118.1(4) . . ?
C49 C50 C51 119.8(4) . . ?
C50 C51 H51A 109.4 . . ?
C50 C51 H51B 109.4 . . ?
C50 C51 C56 111.3(3) . . ?
H51A C51 H51B 108.0 . . ?
C56 C51 H51A 109.4 . . ?
C56 C51 H51B 109.4 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O9 C52 H52A 109.5 . . ?
O9 C52 H52B 109.5 . . ?
O9 C52 H52C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
O10 C53 H53A 109.5 . . ?
O10 C53 H53B 109.5 . . ?
O10 C53 H53C 109.5 . . ?
C55 C54 C59 120.5(4) . . ?
C55 C54 O10 123.4(4) . . ?
O10 C54 C59 116.1(4) . . ?
C54 C55 H55 119.3 . . ?
C54 C55 C56 121.3(4) . . ?
C56 C55 H55 119.3 . . ?
C55 C56 C51 120.0(4) . . ?
C57 C56 C51 122.2(4) . . ?
C57 C56 C55 117.8(4) . . ?
C56 C57 O9 115.9(4) . . ?
C58 C57 C56 120.6(4) . . ?
C58 C57 O9 123.6(4) . . ?
C57 C58 H58 119.0 . . ?
C57 C58 C59 122.0(4) . . ?
C59 C58 H58 119.0 . . ?
C54 C59 C60 120.7(4) . . ?
C58 C59 C54 117.6(4) . . ?
C58 C59 C60 121.7(4) . . ?
C59 C60 H60A 109.3 . . ?
C59 C60 H60B 109.3 . . ?
H60A C60 H60B 108.0 . . ?
C65 C60 C59 111.6(4) . . ?
C65 C60 H60A 109.3 . . ?
C65 C60 H60B 109.3 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
O11 C61 H61A 109.5 . . ?
O11 C61 H61B 109.5 . . ?
O11 C61 H61C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
O12 C62 H62A 109.5 . . ?
O12 C62 H62B 109.5 . . ?
O12 C62 H62C 109.5 . . ?
C68 C63 C64 120.4(5) . . ?
C68 C63 O12 116.6(4) . . ?
O12 C63 C64 123.0(5) . . ?
C63 C64 H64 119.0 . . ?
C65 C64 C63 122.0(5) . . ?
C65 C64 H64 119.0 . . ?
C64 C65 C60 121.1(5) . . ?
C64 C65 C66 117.6(4) . . ?
C66 C65 C60 121.2(5) . . ?
C67 C66 C65 120.2(5) . . ?
O11 C66 C65 115.5(4) . . ?
O11 C66 C67 124.3(5) . . ?
C66 C67 H67 119.2 . . ?
C66 C67 C68 121.6(5) . . ?
C68 C67 H67 119.2 . . ?
C63 C68 C67 118.1(4) . . ?
C63 C68 C69 121.9(5) . . ?
C67 C68 C69 120.0(5) . . ?
C29 C69 C68 111.2(4) . . ?
C29 C69 H69A 109.4 . . ?
C29 C69 H69B 109.4 . . ?
C68 C69 H69A 109.4 . . ?
C68 C69 H69B 109.4 . . ?
H69A C69 H69B 108.0 . . ?
C1 Mg1 C5 115.6(3) . . ?
C1 Mg1 C13 117.4(3) . . ?
C1 Mg1 H13A 113.9(16) . . ?
C1 Mg1 H13B 103.3(14) . . ?
C1 Mg1 Mg2 141.8(2) . . ?
C5 Mg1 C13 105.6(2) . . ?
C5 Mg1 H13A 89.4(12) . . ?
C5 Mg1 H13B 127.8(8) . . ?
C5 Mg1 Mg2 52.88(16) . . ?
C13 Mg1 H13A 22.1(6) . . ?
C13 Mg1 H13B 22.3(7) . . ?
C13 Mg1 Mg2 52.94(12) . . ?
H13A Mg1 H13B 41.7(13) . . ?
Mg2 Mg1 H13A 41.2(16) . . ?
Mg2 Mg1 H13B 75.0(8) . . ?
O1 Mg1 C1 110.5(2) . . ?
O1 Mg1 C5 105.82(19) . . ?
O1 Mg1 C13 100.37(19) . . ?
O1 Mg1 H13A 120.0(10) . . ?
O1 Mg1 H13B 90.6(16) . . ?
O1 Mg1 Mg2 107.66(12) . . ?
C5 Mg2 H5A 29.5(17) . . ?
C5 Mg2 C13 105.2(2) . . ?
C5 Mg2 H13A 103(2) . . ?
C5 Mg2 Mg1 51.73(16) . . ?
H5A Mg2 H13A 117(2) . . ?
C9 Mg2 C5 110.0(2) . . ?
C9 Mg2 H5A 103.2(17) . . ?
C9 Mg2 C13 123.8(2) . . ?
C9 Mg2 H13A 140.1(17) . . ?
C9 Mg2 Mg1 133.29(18) . . ?
C13 Mg2 H5A 127.5(17) . . ?
C13 Mg2 H13A 21.7(9) . . ?
C13 Mg2 Mg1 53.69(14) . . ?
Mg1 Mg2 H5A 78.0(17) . . ?
Mg1 Mg2 H13A 58(2) . . ?
O2 Mg2 C5 103.01(19) . . ?
O2 Mg2 H5A 79.9(18) . . ?
O2 Mg2 C9 112.87(19) . . ?
O2 Mg2 C13 99.70(17) . . ?
O2 Mg2 H13A 79.1(11) . . ?
O2 Mg2 Mg1 113.22(12) . . ?
C17 O1 Mg1 126.1(3) . . ?
C20 O1 C17 108.3(4) . . ?
C20 O1 Mg1 124.3(3) . . ?
C21 O2 C24 105.5(5) . . ?
C21 O2 Mg2 123.5(4) . . ?
C24 O2 Mg2 127.7(4) . . ?
C30 O3 C25 116.8(4) . . ?
C27 O4 C26 115.8(5) . . ?
C34 O5 C39 118.5(5) . . ?
C36 O6 C35 118.7(4) . . ?
C48 O7 C43 117.2(4) . . ?
C45 O8 C44 118.2(4) . . ?
C57 O9 C52 115.3(4) . . ?
C54 O10 C53 116.9(4) . . ?
C66 O11 C61 116.9(4) . . ?
C63 O12 C62 116.3(5) . . ?

_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_7
_database_code_depnum_ccdc_archive 'CCDC 1942609'
loop_
_audit_author_name
_audit_author_address
'Lingyi Shen'
;Northwest University
China
;
_audit_update_record             
;
2019-07-23 deposited with the CCDC.	2020-01-07 downloaded from the CCDC.
;
_audit_creation_date             2019-07-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C16 H33 Br Mg O2, C16 H24.22 Br Mg O2, 2(C45 H50 O10)'
_chemical_formula_sum            'C122 H165 Br2 Mg2 O24'
_chemical_formula_weight         2223.97
_chemical_melting_point          ?
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'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
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                   11.973(5)
_cell_length_b                   26.293(12)
_cell_length_c                   39.008(17)
_cell_angle_alpha                90
_cell_angle_beta                 97.456(12)
_cell_angle_gamma                90
_cell_volume                     12176(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9869
_cell_measurement_temperature    158(2)
_cell_measurement_theta_max      22.67
_cell_measurement_theta_min      2.31
_shelx_estimated_absorpt_T_max   0.916
_shelx_estimated_absorpt_T_min   0.836
_exptl_absorpt_coefficient_mu    0.743
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6588
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1048 before and 0.0621 after correction.
The Ratio of minimum to maximum transmission is 0.8841.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.213
_exptl_crystal_density_meas      'not measured'
_exptl_crystal_density_method    ?
_exptl_crystal_description       needle
_exptl_crystal_F_000             4732
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.14
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   0.7452
_exptl_transmission_factor_min   0.6588
_diffrn_reflns_av_R_equivalents  0.0777
_diffrn_reflns_av_unetI/netI     0.0495
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       31
_diffrn_reflns_limit_k_min       -31
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_number            167581
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.126
_diffrn_ambient_temperature      158.58
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_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_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12605
_reflns_number_total             21391
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_collection       ?
_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)'
_computing_structure_solution    ?
_refine_diff_density_max         0.981
_refine_diff_density_min         -1.613
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       0.0017(3)
_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   1.014
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1432
_refine_ls_number_reflns         21391
_refine_ls_number_restraints     960
_refine_ls_R_factor_all          0.1591
_refine_ls_R_factor_gt           0.1035
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1828P)²+26.4400P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2816
_refine_ls_wR_factor_ref         0.3414
_refine_special_details          ?
_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
 C1-C2 = C4-C5
 1.54 with sigma of 0.02
3. Rigid bond restraints
 C1, C4, C5, Mg1
 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
Uanis(C1) \\sim Ueq: with sigma of 0.001 and sigma for terminal atoms of 0.002
5. Same fragment restrains
{C17, C18, C19, C20, C21, C22, C23, C24} sigma for 1-2: 0.02, 1-3: 0.04
as
{C1, C2, C3, C4, C5, C6, C7, C8}
6. Others
 Sof(Br2B)=1-FVAR(1)
 Sof(Br2A)=FVAR(1)
 Sof(Br1B)=1-FVAR(2)
 Sof(Br1A)=FVAR(2)
 Sof(Mg2A)=1-FVAR(3)
 Sof(H17A)=Sof(H17B)=Sof(Mg2)=FVAR(3)
 Sof(C29)=Sof(C32)=Sof(O4)=1-FVAR(4)
 Sof(C29A)=Sof(C32A)=Sof(O4A)=FVAR(4)
7.a Secondary CH2 refined with riding coordinates:
 C1(H1A,H1B), C2(H2A,H2B), C3(H3A,H3B), C4(H4A,H4B), C5(H5A,H5B), C6(H6A,H6B),
 C7(H7A,H7B), C9(H9A,H9B), C10(H10I,H10J), C11(H11I,H11J), C12(H12I,H12J),
 C13(H13A,H13B), C14(H14A,H14B), C15(H15A,H15B), C16(H16A,H16B), C17(H17A,H17B),
  C18(H18A,H18B), C19(H19A,H19B), C20(H20A,H20B), C21(H21A,H21B), C22(H22A,
 H22B), C23(H23A,H23B), C25(H25A,H25B), C26(H26A,H26B), C27(H27A,H27B),
 C28(H28A,H28B), C41(H41A,H41B), C50(H50A,H50B), C59(H59A,H59B), C68(H68A,H68B),
  C77(H77A,H77B), C86(H86A,H86B), C95(H95A,H95B), C104(H10G,H10H), C113(H11G,
 H11H), C122(H12G,H12H)
7.b Aromatic/amide H refined with riding coordinates:
 C34(H34), C37(H37), C43(H43), C46(H46), C52(H52), C55(H55), C61(H61),
 C64(H64), C70(H70), C73(H73), C80(H80), C83(H83), C89(H89), C92(H92), C98(H98),
  C101(H101), C107(H107), C110(H110), C116(H116), C119(H119)
7.c Idealised Me refined as rotating group:
 C8(H8A,H8B,H8C), C24(H24A,H24B,H24C), C39(H39A,H39B,H39C), C40(H40A,H40B,
 H40C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C57(H57A,H57B,H57C), C58(H58A,
 H58B,H58C), C66(H66A,H66B,H66C), C67(H67A,H67B,H67C), C75(H75A,H75B,H75C),
 C76(H76A,H76B,H76C), C84(H84A,H84B,H84C), C85(H85A,H85B,H85C), C93(H93A,H93B,
 H93C), C94(H94A,H94B,H94C), C102(H10A,H10B,H10C), C103(H10D,H10E,H10F),
 C111(H11A,H11B,H11C), C112(H11D,H11E,H11F), C120(H12A,H12B,H12C), C121(H12D,
 H12E,H12F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
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
Br1A Br 0.3231(2) 0.45229(8) 0.77377(10) 0.0704(11) Uani 0.71(2) 1 d . . P A 1
Br1B Br 0.3432(17) 0.4459(7) 0.7830(6) 0.147(4) Uani 0.29(2) 1 d . . P A 2
Br2A Br 1.1964(4) -0.06373(16) 0.6064(2) 0.193(3) Uani 0.456(7) 1 d . . P B 1
Br2B Br 1.1501(3) -0.06533(15) 0.57348(11) 0.1692(17) Uani 0.544(7) 1 d . . P B
2
C1 C 0.5896(8) 0.5611(4) 0.7798(3) 0.1099(19) Uani 1 1 d D U . . .
H1A H 0.6244 0.5797 0.8006 0.132 Uiso 1 1 calc R . . . .
H1B H 0.6491 0.5500 0.7661 0.132 Uiso 1 1 calc R . . . .
C2 C 0.5092(10) 0.5895(5) 0.7606(4) 0.156(5) Uani 1 1 d D . . . .
H2A H 0.4922 0.6195 0.7744 0.187 Uiso 1 1 calc R . . . .
H2B H 0.4395 0.5690 0.7561 0.187 Uiso 1 1 calc R . . . .
C3 C 0.5391(11) 0.6064(6) 0.7287(3) 0.162(5) Uani 1 1 d D . . . .
H3A H 0.5900 0.5806 0.7206 0.194 Uiso 1 1 calc R . . . .
H3B H 0.5836 0.6380 0.7332 0.194 Uiso 1 1 calc R . . . .
C4 C 0.4525(10) 0.6165(6) 0.7007(3) 0.154(4) Uani 1 1 d D U . . .
H4A H 0.3938 0.5905 0.7024 0.185 Uiso 1 1 calc R . . . .
H4B H 0.4189 0.6494 0.7062 0.185 Uiso 1 1 calc R . . . .
C5 C 0.4661(8) 0.6191(4) 0.6651(3) 0.115(3) Uani 1 1 d D U . . .
H5A H 0.4902 0.5844 0.6593 0.138 Uiso 1 1 calc R . . . .
H5B H 0.5328 0.6411 0.6643 0.138 Uiso 1 1 calc R . . . .
C6 C 0.3880(7) 0.6345(4) 0.6356(2) 0.105(3) Uani 1 1 d D . . . .
H6A H 0.3215 0.6120 0.6355 0.126 Uiso 1 1 calc R . . . .
H6B H 0.3625 0.6691 0.6409 0.126 Uiso 1 1 calc R . . . .
C7 C 0.4111(10) 0.6361(5) 0.6025(3) 0.145(4) Uani 1 1 d D . . . .
H7A H 0.4406 0.6020 0.5979 0.175 Uiso 1 1 calc R . . . .
H7B H 0.4755 0.6598 0.6028 0.175 Uiso 1 1 calc R . . . .
C8 C 0.3302(9) 0.6500(5) 0.5702(3) 0.130(4) Uani 1 1 d D . . . .
H8A H 0.2631 0.6283 0.5688 0.194 Uiso 1 1 calc GR . . . .
H8B H 0.3677 0.6447 0.5496 0.194 Uiso 1 1 calc GR . . . .
H8C H 0.3078 0.6857 0.5715 0.194 Uiso 1 1 calc GR . . . .
C9 C 0.6268(10) 0.4032(4) 0.7821(3) 0.120(3) Uani 1 1 d . . . . .
H9A H 0.5894 0.3804 0.7973 0.144 Uiso 1 1 calc R . . . .
H9B H 0.5865 0.4007 0.7583 0.144 Uiso 1 1 calc R . . . .
C10 C 0.7363(11) 0.3895(5) 0.7825(4) 0.167(5) Uani 1 1 d . . . . .
H10I H 0.7441 0.3652 0.7636 0.201 Uiso 1 1 calc R . . . .
H10J H 0.7650 0.3732 0.8047 0.201 Uiso 1 1 calc R . . . .
C11 C 0.8001(14) 0.4367(7) 0.7777(5) 0.186(6) Uani 1 1 d . . . . .
H11I H 0.8819 0.4326 0.7850 0.223 Uiso 1 1 calc R . . . .
H11J H 0.7871 0.4492 0.7535 0.223 Uiso 1 1 calc R . . . .
C12 C 0.7461(17) 0.4691(8) 0.8014(5) 0.250(9) Uani 1 1 d . . . . .
H12I H 0.7561 0.5056 0.7964 0.300 Uiso 1 1 calc R . . . .
H12J H 0.7766 0.4623 0.8258 0.300 Uiso 1 1 calc R . . . .
C13 C 0.4895(10) 0.4664(5) 0.8665(3) 0.129(4) Uani 1 1 d . . . . .
H13A H 0.5661 0.4528 0.8737 0.155 Uiso 1 1 calc R . . . .
H13B H 0.4411 0.4389 0.8554 0.155 Uiso 1 1 calc R . . . .
C14 C 0.4398(19) 0.4891(8) 0.8971(5) 0.227(8) Uani 1 1 d . . . . .
H14A H 0.3647 0.4740 0.8984 0.272 Uiso 1 1 calc R . . . .
H14B H 0.4889 0.4808 0.9188 0.272 Uiso 1 1 calc R . . . .
C15 C 0.4295(12) 0.5425(6) 0.8936(4) 0.150(5) Uani 1 1 d . . . . .
H15A H 0.4919 0.5601 0.9081 0.180 Uiso 1 1 calc R . . . .
H15B H 0.3569 0.5545 0.9002 0.180 Uiso 1 1 calc R . . . .
C16 C 0.4351(9) 0.5511(4) 0.8572(3) 0.116(3) Uani 1 1 d . . . . .
H16A H 0.3581 0.5541 0.8446 0.139 Uiso 1 1 calc R . . . .
H16B H 0.4760 0.5831 0.8540 0.139 Uiso 1 1 calc R . . . .
C17 C 0.9309(10) 0.0259(4) 0.6155(3) 0.130(4) Uani 1 1 d D . . . .
H17A H 0.9635 0.0485 0.5991 0.156 Uiso 0.612(11) 1 calc R . P C 1
H17B H 0.8494 0.0223 0.6074 0.156 Uiso 0.612(11) 1 calc R . P C 1
C18 C 0.9459(10) 0.0482(4) 0.6490(3) 0.122(3) Uani 1 1 d D . . . .
H18A H 1.0264 0.0452 0.6585 0.146 Uiso 1 1 calc R . . . .
H18B H 0.9023 0.0280 0.6641 0.146 Uiso 1 1 calc R . . . .
C19 C 0.9114(8) 0.1038(3) 0.6513(3) 0.105(3) Uani 1 1 d D . . . .
H19A H 0.8352 0.1079 0.6383 0.126 Uiso 1 1 calc R . . . .
H19B H 0.9059 0.1119 0.6758 0.126 Uiso 1 1 calc R . . . .
C20 C 0.9882(7) 0.1421(3) 0.6378(2) 0.083(2) Uani 1 1 d D . . . .
H20A H 1.0648 0.1371 0.6503 0.099 Uiso 1 1 calc R . . . .
H20B H 0.9919 0.1345 0.6132 0.099 Uiso 1 1 calc R . . . .
C21 C 0.9583(6) 0.1969(3) 0.6407(2) 0.077(2) Uani 1 1 d D . . . .
H21A H 0.9518 0.2041 0.6652 0.093 Uiso 1 1 calc R . . . .
H21B H 0.8828 0.2020 0.6275 0.093 Uiso 1 1 calc R . . . .
C22 C 1.0362(5) 0.2360(2) 0.62849(17) 0.0629(16) Uani 1 1 d D . . . .
H22A H 1.1133 0.2289 0.6400 0.076 Uiso 1 1 calc R . . . .
H22B H 1.0370 0.2310 0.6034 0.076 Uiso 1 1 calc R . . . .
C23 C 1.0115(5) 0.2890(2) 0.6342(2) 0.0688(18) Uani 1 1 d D . . . .
H23A H 1.0010 0.2931 0.6588 0.083 Uiso 1 1 calc R . . . .
H23B H 0.9387 0.2972 0.6202 0.083 Uiso 1 1 calc R . . . .
C24 C 1.0953(6) 0.3273(3) 0.6261(2) 0.0718(18) Uani 1 1 d D . . . .
H24A H 1.1703 0.3174 0.6371 0.108 Uiso 1 1 calc GR . . . .
H24B H 1.0756 0.3606 0.6347 0.108 Uiso 1 1 calc GR . . . .
H24C H 1.0953 0.3291 0.6010 0.108 Uiso 1 1 calc GR . . . .
C25 C 0.8205(13) -0.0693(6) 0.5560(4) 0.188(6) Uani 1 1 d . . . . .
H25A H 0.8469 -0.0492 0.5372 0.226 Uiso 1 1 calc R . . . .
H25B H 0.7698 -0.0483 0.5683 0.226 Uiso 1 1 calc R . . . .
C26 C 0.7655(13) -0.1187(6) 0.5430(4) 0.172(5) Uani 1 1 d . . . . .
H26A H 0.6923 -0.1218 0.5520 0.206 Uiso 1 1 calc R . . . .
H26B H 0.7497 -0.1169 0.5175 0.206 Uiso 1 1 calc R . . . .
C27 C 0.8317(12) -0.1651(6) 0.5524(4) 0.167(5) Uani 1 1 d . . . . .
H27A H 0.8350 -0.1879 0.5323 0.200 Uiso 1 1 calc R . . . .
H27B H 0.8036 -0.1841 0.5714 0.200 Uiso 1 1 calc R . . . .
C28 C 0.9487(14) -0.1381(5) 0.5643(4) 0.174(5) Uani 1 1 d . . . . .
H28A H 0.9959 -0.1584 0.5820 0.209 Uiso 1 1 calc R . . . .
H28B H 0.9910 -0.1320 0.5445 0.209 Uiso 1 1 calc R . . . .
C29 C 0.831(3) -0.0937(14) 0.6452(11) 0.116(11) Uani 0.298(10) 1 d . . P B 2
C29A C 0.8819(9) -0.0915(4) 0.6730(3) 0.079(3) Uani 0.702(10) 1 d . . P B 1
C30 C 0.8211(7) -0.1412(3) 0.6645(2) 0.089(2) Uani 1 1 d . . . . .
C31 C 0.9113(7) -0.1776(3) 0.6535(2) 0.079(2) Uani 1 1 d . . . . .
C32 C 0.972(3) -0.1508(12) 0.6280(6) 0.108(10) Uani 0.298(10) 1 d . . P B 2
C32A C 1.0175(10) -0.1484(4) 0.6619(3) 0.085(3) Uani 0.702(10) 1 d . . P B 1
C33 C -0.0899(6) 0.2843(4) 0.52123(16) 0.078(2) Uani 1 1 d . . . . .
C34 C -0.0694(6) 0.2333(4) 0.52261(16) 0.080(2) Uani 1 1 d . . . . .
H34 H -0.1313 0.2105 0.5215 0.096 Uiso 1 1 calc R . . . .
C35 C 0.0375(7) 0.2138(3) 0.52551(19) 0.081(2) Uani 1 1 d . . . . .
C36 C 0.1312(6) 0.2468(3) 0.52630(16) 0.077(2) Uani 1 1 d . . . . .
C37 C 0.1098(7) 0.2980(3) 0.52430(15) 0.076(2) Uani 1 1 d . . . . .
H37 H 0.1720 0.3206 0.5245 0.091 Uiso 1 1 calc R . . . .
C38 C 0.0009(6) 0.3193(4) 0.52193(16) 0.075(2) Uani 1 1 d . . . . .
C39 C -0.0269(10) 0.1263(4) 0.5280(3) 0.147(5) Uani 1 1 d . . . . .
H39A H -0.0773 0.1281 0.5062 0.220 Uiso 1 1 calc GR . . . .
H39B H -0.0692 0.1342 0.5472 0.220 Uiso 1 1 calc GR . . . .
H39C H 0.0047 0.0919 0.5310 0.220 Uiso 1 1 calc GR . . . .
C40 C 0.0676(7) 0.4033(4) 0.5326(2) 0.109(3) Uani 1 1 d . . . . .
H40A H 0.1259 0.4007 0.5172 0.163 Uiso 1 1 calc GR . . . .
H40B H 0.0997 0.3942 0.5562 0.163 Uiso 1 1 calc GR . . . .
H40C H 0.0388 0.4382 0.5323 0.163 Uiso 1 1 calc GR . . . .
C41 C 0.2503(7) 0.2258(3) 0.53170(19) 0.084(2) Uani 1 1 d . . . . .
H41A H 0.2513 0.1924 0.5201 0.100 Uiso 1 1 calc R . . . .
H41B H 0.3003 0.2490 0.5207 0.100 Uiso 1 1 calc R . . . .
C42 C 0.2957(5) 0.2197(3) 0.56944(18) 0.0649(17) Uani 1 1 d . . . . .
C43 C 0.2881(6) 0.1734(3) 0.5860(2) 0.073(2) Uani 1 1 d . . . . .
H43 H 0.2585 0.1449 0.5730 0.087 Uiso 1 1 calc R . . . .
C44 C 0.3225(5) 0.1675(2) 0.6211(2) 0.0654(17) Uani 1 1 d . . . . .
C45 C 0.3687(4) 0.2086(2) 0.64115(17) 0.0525(14) Uani 1 1 d . . . . .
C46 C 0.3767(4) 0.2550(2) 0.62414(15) 0.0477(13) Uani 1 1 d . . . . .
H46 H 0.4091 0.2832 0.6370 0.057 Uiso 1 1 calc R . . . .
C47 C 0.3395(5) 0.2614(2) 0.58937(17) 0.0549(15) Uani 1 1 d . . . . .
C48 C 0.2633(7) 0.0804(3) 0.6198(3) 0.104(3) Uani 1 1 d . . . . .
H48A H 0.3086 0.0715 0.6014 0.157 Uiso 1 1 calc GR . . . .
H48B H 0.1871 0.0897 0.6094 0.157 Uiso 1 1 calc GR . . . .
H48C H 0.2594 0.0511 0.6351 0.157 Uiso 1 1 calc GR . . . .
C49 C 0.3773(5) 0.3509(2) 0.59236(16) 0.0541(14) Uani 1 1 d . . . . .
H49A H 0.3665 0.3812 0.5777 0.081 Uiso 1 1 calc GR . . . .
H49B H 0.4570 0.3478 0.6017 0.081 Uiso 1 1 calc GR . . . .
H49C H 0.3321 0.3540 0.6115 0.081 Uiso 1 1 calc GR . . . .
C50 C 0.4025(5) 0.2043(2) 0.67977(17) 0.0580(15) Uani 1 1 d . . . . .
H50A H 0.4193 0.1683 0.6858 0.070 Uiso 1 1 calc R . . . .
H50B H 0.4720 0.2243 0.6864 0.070 Uiso 1 1 calc R . . . .
C51 C 0.3120(4) 0.2231(2) 0.70002(15) 0.0474(13) Uani 1 1 d . . . . .
C52 C 0.2341(4) 0.1895(2) 0.71188(15) 0.0505(14) Uani 1 1 d . . . . .
H52 H 0.2391 0.1541 0.7074 0.061 Uiso 1 1 calc R . . . .
C53 C 0.1500(4) 0.2077(2) 0.73005(13) 0.0459(13) Uani 1 1 d . . . . .
C54 C 0.1404(4) 0.2582(2) 0.73733(13) 0.0463(13) Uani 1 1 d . . . . .
C55 C 0.2182(4) 0.2920(2) 0.72648(13) 0.0453(12) Uani 1 1 d . . . . .
H55 H 0.2136 0.3272 0.7316 0.054 Uiso 1 1 calc R . . . .
C56 C 0.3032(4) 0.2742(2) 0.70801(13) 0.0456(13) Uani 1 1 d . . . . .
C57 C 0.1000(6) 0.1228(3) 0.7448(2) 0.075(2) Uani 1 1 d . . . . .
H57A H 0.0931 0.1082 0.7215 0.112 Uiso 1 1 calc GR . . . .
H57B H 0.0481 0.1052 0.7583 0.112 Uiso 1 1 calc GR . . . .
H57C H 0.1774 0.1185 0.7561 0.112 Uiso 1 1 calc GR . . . .
C58 C 0.3692(7) 0.3585(3) 0.7005(3) 0.098(3) Uani 1 1 d . . . . .
H58A H 0.4236 0.3767 0.6883 0.148 Uiso 1 1 calc GR . . . .
H58B H 0.3810 0.3678 0.7251 0.148 Uiso 1 1 calc GR . . . .
H58C H 0.2925 0.3678 0.6906 0.148 Uiso 1 1 calc GR . . . .
C59 C 0.0479(5) 0.2784(3) 0.75679(14) 0.0546(14) Uani 1 1 d . . . . .
H59A H 0.0776 0.3071 0.7717 0.065 Uiso 1 1 calc R . . . .
H59B H 0.0242 0.2513 0.7719 0.065 Uiso 1 1 calc R . . . .
C60 C -0.0543(4) 0.2964(2) 0.73206(14) 0.0477(13) Uani 1 1 d . . . . .
C61 C -0.1370(4) 0.2611(2) 0.71981(14) 0.0505(13) Uani 1 1 d . . . . .
H61 H -0.1312 0.2270 0.7279 0.061 Uiso 1 1 calc R . . . .
C62 C -0.2276(4) 0.2753(2) 0.69586(14) 0.0462(13) Uani 1 1 d . . . . .
C63 C -0.2382(4) 0.3252(2) 0.68378(15) 0.0488(13) Uani 1 1 d . . . . .
C64 C -0.1552(4) 0.3604(2) 0.69675(15) 0.0490(13) Uani 1 1 d . . . . .
H64 H -0.1616 0.3947 0.6892 0.059 Uiso 1 1 calc R . . . .
C65 C -0.0642(5) 0.3459(2) 0.72029(14) 0.0496(13) Uani 1 1 d . . . . .
C66 C -0.2996(5) 0.1902(2) 0.6923(2) 0.0705(19) Uani 1 1 d . . . . .
H66A H -0.3595 0.1701 0.6791 0.106 Uiso 1 1 calc GR . . . .
H66B H -0.3051 0.1871 0.7171 0.106 Uiso 1 1 calc GR . . . .
H66C H -0.2261 0.1775 0.6876 0.106 Uiso 1 1 calc GR . . . .
C67 C 0.0305(6) 0.4253(3) 0.7154(2) 0.081(2) Uani 1 1 d . . . . .
H67A H 0.0321 0.4178 0.6909 0.121 Uiso 1 1 calc GR . . . .
H67B H 0.1002 0.4428 0.7248 0.121 Uiso 1 1 calc GR . . . .
H67C H -0.0342 0.4472 0.7180 0.121 Uiso 1 1 calc GR . . . .
C68 C -0.3333(4) 0.3409(2) 0.65704(17) 0.0567(15) Uani 1 1 d . . . . .
H68A H -0.3499 0.3774 0.6600 0.068 Uiso 1 1 calc R . . . .
H68B H -0.4016 0.3213 0.6604 0.068 Uiso 1 1 calc R . . . .
C69 C -0.3048(4) 0.3320(2) 0.62072(16) 0.0549(15) Uani 1 1 d . . . . .
C70 C -0.3330(4) 0.2863(2) 0.60375(16) 0.0542(15) Uani 1 1 d . . . . .
H70 H -0.3739 0.2612 0.6145 0.065 Uiso 1 1 calc R . . . .
C71 C -0.3022(5) 0.2770(3) 0.57144(16) 0.0597(16) Uani 1 1 d . . . . .
C72 C -0.2442(5) 0.3139(3) 0.55444(16) 0.0689(18) Uani 1 1 d . . . . .
C73 C -0.2190(5) 0.3595(3) 0.57150(19) 0.0700(19) Uani 1 1 d . . . . .
H73 H -0.1823 0.3854 0.5601 0.084 Uiso 1 1 calc R . . . .
C74 C -0.2451(5) 0.3688(3) 0.60428(18) 0.0620(17) Uani 1 1 d . . . . .
C75 C -0.3793(7) 0.1925(3) 0.5712(2) 0.082(2) Uani 1 1 d . . . . .
H75A H -0.3894 0.1625 0.5562 0.123 Uiso 1 1 calc GR . . . .
H75B H -0.4529 0.2043 0.5764 0.123 Uiso 1 1 calc GR . . . .
H75C H -0.3317 0.1837 0.5927 0.123 Uiso 1 1 calc GR . . . .
C76 C -0.1305(5) 0.4433(3) 0.6109(3) 0.088(3) Uani 1 1 d . . . . .
H76A H -0.1614 0.4614 0.5898 0.132 Uiso 1 1 calc GR . . . .
H76B H -0.0681 0.4215 0.6059 0.132 Uiso 1 1 calc GR . . . .
H76C H -0.1031 0.4679 0.6289 0.132 Uiso 1 1 calc GR . . . .
C77 C -0.2115(6) 0.3057(4) 0.51920(18) 0.086(2) Uani 1 1 d . . . . .
H77A H -0.2163 0.3383 0.5065 0.103 Uiso 1 1 calc R . . . .
H77B H -0.2648 0.2815 0.5063 0.103 Uiso 1 1 calc R . . . .
C78 C 0.3102(4) 0.78839(19) 0.64271(13) 0.0394(11) Uani 1 1 d . . . . .
C79 C 0.3120(4) 0.7674(2) 0.67558(13) 0.0434(12) Uani 1 1 d . . . . .
C80 C 0.2260(4) 0.7352(2) 0.68298(12) 0.0404(11) Uani 1 1 d . . . . .
H80 H 0.2282 0.7218 0.7057 0.049 Uiso 1 1 calc R . . . .
C81 C 0.1363(4) 0.72206(19) 0.65784(13) 0.0374(11) Uani 1 1 d . . . . .
C82 C 0.1362(4) 0.7428(2) 0.62489(12) 0.0392(11) Uani 1 1 d . . . . .
C83 C 0.2213(4) 0.7754(2) 0.61782(13) 0.0409(12) Uani 1 1 d . . . . .
H83 H 0.2187 0.7893 0.5952 0.049 Uiso 1 1 calc R . . . .
C84 C 0.4067(6) 0.7612(3) 0.73372(16) 0.080(2) Uani 1 1 d . . . . .
H84A H 0.4060 0.7240 0.7330 0.120 Uiso 1 1 calc GR . . . .
H84B H 0.3410 0.7734 0.7439 0.120 Uiso 1 1 calc GR . . . .
H84C H 0.4757 0.7730 0.7478 0.120 Uiso 1 1 calc GR . . . .
C85 C 0.0550(5) 0.7391(3) 0.56508(14) 0.0694(19) Uani 1 1 d . . . . .
H85A H -0.0084 0.7232 0.5505 0.104 Uiso 1 1 calc GR . . . .
H85B H 0.1258 0.7245 0.5595 0.104 Uiso 1 1 calc GR . . . .
H85C H 0.0546 0.7758 0.5608 0.104 Uiso 1 1 calc GR . . . .
C86 C 0.0457(4) 0.68542(19) 0.66619(13) 0.0397(11) Uani 1 1 d . . . . .
H86A H 0.0369 0.6885 0.6910 0.048 Uiso 1 1 calc R . . . .
H86B H -0.0269 0.6949 0.6526 0.048 Uiso 1 1 calc R . . . .
C87 C 0.0726(4) 0.63067(19) 0.65835(13) 0.0374(11) Uani 1 1 d . . . . .
C88 C 0.1272(4) 0.59833(19) 0.68361(12) 0.0380(11) Uani 1 1 d . . . . .
C89 C 0.1576(4) 0.54899(19) 0.67502(13) 0.0392(11) Uani 1 1 d . . . . .
H89 H 0.1976 0.5280 0.6923 0.047 Uiso 1 1 calc R . . . .
C90 C 0.1302(4) 0.53005(19) 0.64158(13) 0.0379(11) Uani 1 1 d . . . . .
C91 C 0.0706(4) 0.56164(19) 0.61694(13) 0.0391(11) Uani 1 1 d . . . . .
C92 C 0.0428(4) 0.6112(2) 0.62500(12) 0.0379(11) Uani 1 1 d . . . . .
H92 H 0.0031 0.6321 0.6077 0.045 Uiso 1 1 calc R . . . .
C93 C 0.1859(5) 0.5827(2) 0.74369(14) 0.0546(14) Uani 1 1 d . . . . .
H93A H 0.2609 0.5696 0.7412 0.082 Uiso 1 1 calc GR . . . .
H93B H 0.1320 0.5545 0.7424 0.082 Uiso 1 1 calc GR . . . .
H93C H 0.1879 0.5998 0.7661 0.082 Uiso 1 1 calc GR . . . .
C94 C -0.0167(6) 0.5703(3) 0.55846(15) 0.0657(17) Uani 1 1 d . . . . .
H94A H -0.0278 0.5511 0.5368 0.099 Uiso 1 1 calc GR . . . .
H94B H 0.0279 0.6009 0.5554 0.099 Uiso 1 1 calc GR . . . .
H94C H -0.0901 0.5803 0.5649 0.099 Uiso 1 1 calc GR . . . .
C95 C 0.1713(4) 0.4780(2) 0.63232(14) 0.0431(12) Uani 1 1 d . . . . .
H95A H 0.1116 0.4609 0.6164 0.052 Uiso 1 1 calc R . . . .
H95B H 0.1857 0.4571 0.6536 0.052 Uiso 1 1 calc R . . . .
C96 C 0.2788(4) 0.48054(18) 0.61518(13) 0.0396(11) Uani 1 1 d . . . . .
C97 C 0.3842(4) 0.47601(19) 0.63454(13) 0.0402(11) Uani 1 1 d . . . . .
C98 C 0.4807(4) 0.47850(19) 0.61828(14) 0.0437(12) Uani 1 1 d . . . . .
H98 H 0.5520 0.4737 0.6316 0.052 Uiso 1 1 calc R . . . .
C99 C 0.4759(4) 0.48774(19) 0.58321(13) 0.0401(11) Uani 1 1 d . . . . .
C100 C 0.3707(4) 0.4941(2) 0.56404(13) 0.0429(12) Uani 1 1 d . . . . .
C101 C 0.2735(4) 0.4893(2) 0.57973(13) 0.0415(12) Uani 1 1 d . . . . .
H101 H 0.2020 0.4922 0.5661 0.050 Uiso 1 1 calc R . . . .
C102 C 0.4931(5) 0.4720(3) 0.69022(15) 0.0588(15) Uani 1 1 d . . . . .
H10A H 0.5407 0.4443 0.6835 0.088 Uiso 1 1 calc GR . . . .
H10B H 0.4836 0.4684 0.7147 0.088 Uiso 1 1 calc GR . . . .
H10C H 0.5289 0.5047 0.6866 0.088 Uiso 1 1 calc GR . . . .
C103 C 0.2627(5) 0.5182(3) 0.51006(16) 0.0721(19) Uani 1 1 d . . . . .
H10D H 0.2738 0.5290 0.4867 0.108 Uiso 1 1 calc GR . . . .
H10E H 0.2279 0.5459 0.5217 0.108 Uiso 1 1 calc GR . . . .
H10F H 0.2134 0.4883 0.5087 0.108 Uiso 1 1 calc GR . . . .
C104 C 0.5842(4) 0.4934(2) 0.56684(15) 0.0453(12) Uani 1 1 d . . . . .
H10G H 0.6419 0.4702 0.5786 0.054 Uiso 1 1 calc R . . . .
H10H H 0.5696 0.4831 0.5423 0.054 Uiso 1 1 calc R . . . .
C105 C 0.6296(4) 0.5469(2) 0.56893(13) 0.0419(12) Uani 1 1 d . . . . .
C106 C 0.6940(4) 0.5662(2) 0.59881(13) 0.0425(12) Uani 1 1 d . . . . .
C107 C 0.7329(4) 0.6153(2) 0.60009(13) 0.0426(12) Uani 1 1 d . . . . .
H107 H 0.7784 0.6269 0.6204 0.051 Uiso 1 1 calc R . . . .
C108 C 0.7074(4) 0.6486(2) 0.57248(13) 0.0416(12) Uani 1 1 d . . . . .
C109 C 0.6406(4) 0.6303(2) 0.54273(13) 0.0434(12) Uani 1 1 d . . . . .
C110 C 0.6052(4) 0.5801(2) 0.54134(13) 0.0437(12) Uani 1 1 d . . . . .
H110 H 0.5626 0.5679 0.5207 0.052 Uiso 1 1 calc R . . . .
C111 C 0.7779(5) 0.5503(3) 0.65729(15) 0.0599(16) Uani 1 1 d . . . . .
H11A H 0.8527 0.5614 0.6527 0.090 Uiso 1 1 calc GR . . . .
H11B H 0.7858 0.5230 0.6745 0.090 Uiso 1 1 calc GR . . . .
H11C H 0.7380 0.5791 0.6661 0.090 Uiso 1 1 calc GR . . . .
C112 C 0.5247(5) 0.6521(3) 0.49021(16) 0.0687(19) Uani 1 1 d . . . . .
H11D H 0.5072 0.6816 0.4751 0.103 Uiso 1 1 calc GR . . . .
H11E H 0.4584 0.6431 0.5013 0.103 Uiso 1 1 calc GR . . . .
H11F H 0.5457 0.6232 0.4765 0.103 Uiso 1 1 calc GR . . . .
C113 C 0.7463(4) 0.7038(2) 0.57508(13) 0.0434(12) Uani 1 1 d . . . . .
H11G H 0.7560 0.7166 0.5518 0.052 Uiso 1 1 calc R . . . .
H11H H 0.8202 0.7059 0.5897 0.052 Uiso 1 1 calc R . . . .
C114 C 0.6610(4) 0.7371(2) 0.59055(13) 0.0418(12) Uani 1 1 d . . . . .
C115 C 0.6612(4) 0.7410(2) 0.62618(13) 0.0417(12) Uani 1 1 d . . . . .
C116 C 0.5803(4) 0.7696(2) 0.63957(13) 0.0435(12) Uani 1 1 d . . . . .
H116 H 0.5830 0.7723 0.6639 0.052 Uiso 1 1 calc R . . . .
C117 C 0.4948(4) 0.7944(2) 0.61831(13) 0.0414(12) Uani 1 1 d . . . . .
C118 C 0.4949(4) 0.7906(2) 0.58270(14) 0.0482(13) Uani 1 1 d . . . . .
C119 C 0.5782(4) 0.7623(2) 0.56921(14) 0.0460(13) Uani 1 1 d . . . . .
H119 H 0.5776 0.7604 0.5449 0.055 Uiso 1 1 calc R . . . .
C120 C 0.7434(5) 0.7150(3) 0.68297(14) 0.0587(16) Uani 1 1 d . . . . .
H12A H 0.6708 0.7015 0.6878 0.088 Uiso 1 1 calc GR . . . .
H12B H 0.7528 0.7498 0.6919 0.088 Uiso 1 1 calc GR . . . .
H12C H 0.8044 0.6935 0.6942 0.088 Uiso 1 1 calc GR . . . .
C121 C 0.4034(7) 0.8110(4) 0.52655(18) 0.089(2) Uani 1 1 d . . . . .
H12D H 0.3359 0.8284 0.5154 0.134 Uiso 1 1 calc GR . . . .
H12E H 0.3995 0.7749 0.5204 0.134 Uiso 1 1 calc GR . . . .
H12F H 0.4704 0.8262 0.5187 0.134 Uiso 1 1 calc GR . . . .
C122 C 0.4036(4) 0.8230(2) 0.63366(14) 0.0449(12) Uani 1 1 d . . . . .
H12G H 0.3709 0.8490 0.6169 0.054 Uiso 1 1 calc R . . . .
H12H H 0.4376 0.8409 0.6548 0.054 Uiso 1 1 calc R . . . .
Mg1 Mg 0.4964(3) 0.50223(12) 0.79251(9) 0.1128(11) Uani 1 1 d . U . . .
Mg2 Mg 1.0121(4) -0.04929(14) 0.61577(14) 0.0693(19) Uani 0.612(11) 1 d . . P B
1
Mg2A Mg 0.9571(8) -0.0428(3) 0.5896(2) 0.092(3) Uani 0.388(11) 1 d . . P B 2
O1 O 0.6246(7) 0.4537(3) 0.7940(3) 0.154(3) Uani 1 1 d . . . . .
O2 O 0.4923(5) 0.5094(2) 0.84378(17) 0.1045(19) Uani 1 1 d . . . . .
O3 O 0.9112(8) -0.0896(4) 0.5788(3) 0.162(3) Uani 1 1 d . . . . .
O4 O 0.9094(16) -0.1013(7) 0.6195(5) 0.091(6) Uani 0.298(10) 1 d . . P B 2
O4A O 0.9818(6) -0.0956(2) 0.6565(2) 0.078(2) Uani 0.702(10) 1 d . . P B 1
O5 O 0.0636(5) 0.1627(3) 0.52746(16) 0.108(2) Uani 1 1 d . . . . .
O6 O -0.0220(4) 0.3694(2) 0.52110(13) 0.0936(17) Uani 1 1 d . . . . .
O7 O 0.3132(4) 0.12172(17) 0.63892(16) 0.0857(15) Uani 1 1 d . . . . .
O8 O 0.3425(4) 0.30665(17) 0.57223(10) 0.0626(11) Uani 1 1 d . . . . .
O9 O 0.0732(3) 0.17468(16) 0.74267(11) 0.0580(10) Uani 1 1 d . . . . .
O10 O 0.3842(3) 0.30559(14) 0.69712(10) 0.0523(9) Uani 1 1 d . . . . .
O11 O -0.3114(3) 0.24224(15) 0.68226(11) 0.0590(10) Uani 1 1 d . . . . .
O12 O 0.0210(3) 0.37953(16) 0.73365(11) 0.0612(11) Uani 1 1 d . . . . .
O13 O -0.3263(4) 0.2322(2) 0.55381(12) 0.0776(14) Uani 1 1 d . . . . .
O14 O -0.2158(3) 0.41292(17) 0.62247(14) 0.0732(13) Uani 1 1 d . . . . .
O15 O 0.4028(3) 0.78091(16) 0.69915(9) 0.0553(10) Uani 1 1 d . . . . .
O16 O 0.0449(3) 0.72985(15) 0.60091(9) 0.0496(9) Uani 1 1 d . . . . .
O17 O 0.1517(3) 0.61832(14) 0.71651(9) 0.0458(9) Uani 1 1 d . . . . .
O18 O 0.0408(3) 0.53974(14) 0.58481(9) 0.0484(9) Uani 1 1 d . . . . .
O19 O 0.3872(3) 0.46984(15) 0.66994(9) 0.0505(9) Uani 1 1 d . . . . .
O20 O 0.3689(3) 0.50561(17) 0.52917(9) 0.0541(10) Uani 1 1 d . . . . .
O21 O 0.7158(3) 0.53216(15) 0.62615(10) 0.0519(9) Uani 1 1 d . . . . .
O22 O 0.6159(3) 0.66429(16) 0.51605(9) 0.0548(10) Uani 1 1 d . . . . .
O23 O 0.7465(3) 0.71528(15) 0.64648(9) 0.0504(9) Uani 1 1 d . . . . .
O24 O 0.4095(4) 0.81616(18) 0.56241(10) 0.0646(11) Uani 1 1 d . . . . .


_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
Br1A Mg1 2.484(5) . ?
Br1B Mg1 2.350(12) . ?
Br2A Mg2 2.315(6) . ?
Br2B Mg2A 2.543(10) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.363(9) . ?
C1 Mg1 2.007(10) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C3 1.414(14) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.429(13) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C5 1.421(10) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.443(11) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C7 1.356(11) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.532(12) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.358(11) . ?
C9 O1 1.408(11) . ?
C10 H10I 0.9900 . ?
C10 H10J 0.9900 . ?
C10 C11 1.480(19) . ?
C11 H11I 0.9900 . ?
C11 H11J 0.9900 . ?
C11 C12 1.47(2) . ?
C12 H12I 0.9900 . ?
C12 H12J 0.9900 . ?
C12 O1 1.50(2) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.52(2) . ?
C13 O2 1.440(13) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.42(2) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.450(16) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 O2 1.426(10) . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C18 1.424(12) . ?
C17 Mg2 2.202(11) . ?
C17 Mg2A 2.112(12) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.525(11) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C20 1.503(10) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.491(9) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C22 1.505(9) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.449(9) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.483(9) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C26 1.513(18) . ?
C25 O3 1.416(15) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.476(18) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C27 C28 1.585(18) . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 O3 1.489(14) . ?
C29 C30 1.47(4) . ?
C29 O4 1.48(4) . ?
C29A C30 1.512(14) . ?
C29A O4A 1.435(12) . ?
C30 C31 1.545(11) . ?
C31 C32 1.49(3) . ?
C31 C32A 1.485(14) . ?
C32 O4 1.52(3) . ?
C32A O4A 1.462(12) . ?
C33 C34 1.365(12) . ?
C33 C38 1.421(10) . ?
C33 C77 1.552(11) . ?
C34 H34 0.9500 . ?
C34 C35 1.369(12) . ?
C35 C36 1.415(10) . ?
C35 O5 1.381(10) . ?
C36 C37 1.372(11) . ?
C36 C41 1.518(11) . ?
C37 H37 0.9500 . ?
C37 C38 1.410(11) . ?
C38 O6 1.347(10) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C39 O5 1.447(10) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C40 O6 1.421(9) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C42 1.510(10) . ?
C42 C43 1.387(10) . ?
C42 C47 1.406(8) . ?
C43 H43 0.9500 . ?
C43 C44 1.386(10) . ?
C44 C45 1.402(9) . ?
C44 O7 1.402(8) . ?
C45 C46 1.397(8) . ?
C45 C50 1.512(9) . ?
C46 H46 0.9500 . ?
C46 C47 1.382(8) . ?
C47 O8 1.367(7) . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C48 O7 1.408(9) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C49 O8 1.435(7) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 C51 1.504(8) . ?
C51 C52 1.406(7) . ?
C51 C56 1.385(8) . ?
C52 H52 0.9500 . ?
C52 C53 1.389(8) . ?
C53 C54 1.368(8) . ?
C53 O9 1.399(6) . ?
C54 C55 1.390(8) . ?
C54 C59 1.517(8) . ?
C55 H55 0.9500 . ?
C55 C56 1.402(8) . ?
C56 O10 1.383(6) . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C57 O9 1.402(8) . ?
C58 H58A 0.9800 . ?
C58 H58B 0.9800 . ?
C58 H58C 0.9800 . ?
C58 O10 1.412(8) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C59 C60 1.531(8) . ?
C60 C61 1.396(8) . ?
C60 C65 1.378(8) . ?
C61 H61 0.9500 . ?
C61 C62 1.389(8) . ?
C62 C63 1.393(8) . ?
C62 O11 1.381(7) . ?
C63 C64 1.403(8) . ?
C63 C68 1.499(8) . ?
C64 H64 0.9500 . ?
C64 C65 1.384(8) . ?
C65 O12 1.399(7) . ?
C66 H66A 0.9800 . ?
C66 H66B 0.9800 . ?
C66 H66C 0.9800 . ?
C66 O11 1.426(7) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C67 O12 1.411(8) . ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C69 1.518(9) . ?
C69 C70 1.393(9) . ?
C69 C74 1.406(9) . ?
C70 H70 0.9500 . ?
C70 C71 1.381(9) . ?
C71 C72 1.407(9) . ?
C71 O13 1.376(8) . ?
C72 C73 1.386(10) . ?
C72 C77 1.493(10) . ?
C73 H73 0.9500 . ?
C73 C74 1.377(10) . ?
C74 O14 1.381(8) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C75 O13 1.436(9) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C76 O14 1.416(8) . ?
C77 H77A 0.9900 . ?
C77 H77B 0.9900 . ?
C78 C79 1.394(7) . ?
C78 C83 1.386(7) . ?
C78 C122 1.519(7) . ?
C79 C80 1.391(7) . ?
C79 O15 1.376(6) . ?
C80 H80 0.9500 . ?
C80 C81 1.401(7) . ?
C81 C82 1.396(7) . ?
C81 C86 1.518(7) . ?
C82 C83 1.387(7) . ?
C82 O16 1.386(6) . ?
C83 H83 0.9500 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C84 O15 1.439(7) . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C85 O16 1.439(7) . ?
C86 H86A 0.9900 . ?
C86 H86B 0.9900 . ?
C86 C87 1.515(7) . ?
C87 C88 1.398(7) . ?
C87 C92 1.400(7) . ?
C88 C89 1.400(7) . ?
C88 O17 1.382(6) . ?
C89 H89 0.9500 . ?
C89 C90 1.395(7) . ?
C90 C91 1.395(7) . ?
C90 C95 1.515(7) . ?
C91 C92 1.391(7) . ?
C91 O18 1.383(6) . ?
C92 H92 0.9500 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C93 O17 1.433(7) . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C94 O18 1.412(7) . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C95 C96 1.526(7) . ?
C96 C97 1.389(7) . ?
C96 C101 1.396(7) . ?
C97 C98 1.390(7) . ?
C97 O19 1.386(6) . ?
C98 H98 0.9500 . ?
C98 C99 1.383(7) . ?
C99 C100 1.389(7) . ?
C99 C104 1.525(7) . ?
C100 C101 1.389(7) . ?
C100 O20 1.391(6) . ?
C101 H101 0.9500 . ?
C102 H10A 0.9800 . ?
C102 H10B 0.9800 . ?
C102 H10C 0.9800 . ?
C102 O19 1.407(7) . ?
C103 H10D 0.9800 . ?
C103 H10E 0.9800 . ?
C103 H10F 0.9800 . ?
C103 O20 1.427(7) . ?
C104 H10G 0.9900 . ?
C104 H10H 0.9900 . ?
C104 C105 1.506(8) . ?
C105 C106 1.406(7) . ?
C105 C110 1.386(8) . ?
C106 C107 1.372(8) . ?
C106 O21 1.390(6) . ?
C107 H107 0.9500 . ?
C107 C108 1.390(7) . ?
C108 C109 1.406(7) . ?
C108 C113 1.525(8) . ?
C109 C110 1.387(8) . ?
C109 O22 1.374(6) . ?
C110 H110 0.9500 . ?
C111 H11A 0.9800 . ?
C111 H11B 0.9800 . ?
C111 H11C 0.9800 . ?
C111 O21 1.422(7) . ?
C112 H11D 0.9800 . ?
C112 H11E 0.9800 . ?
C112 H11F 0.9800 . ?
C112 O22 1.423(7) . ?
C113 H11G 0.9900 . ?
C113 H11H 0.9900 . ?
C113 C114 1.526(7) . ?
C114 C115 1.394(7) . ?
C114 C119 1.379(7) . ?
C115 C116 1.380(7) . ?
C115 O23 1.385(6) . ?
C116 H116 0.9500 . ?
C116 C117 1.394(7) . ?
C117 C118 1.393(7) . ?
C117 C122 1.511(7) . ?
C118 C119 1.401(8) . ?
C118 O24 1.383(7) . ?
C119 H119 0.9500 . ?
C120 H12A 0.9800 . ?
C120 H12B 0.9800 . ?
C120 H12C 0.9800 . ?
C120 O23 1.429(6) . ?
C121 H12D 0.9800 . ?
C121 H12E 0.9800 . ?
C121 H12F 0.9800 . ?
C121 O24 1.397(8) . ?
C122 H12G 0.9900 . ?
C122 H12H 0.9900 . ?
Mg1 O1 1.991(9) . ?
Mg1 O2 2.016(7) . ?
Mg2 O3 2.051(10) . ?
Mg2 O4A 2.069(9) . ?
Mg2A O3 1.391(11) . ?
Mg2A O4 2.06(2) . ?
O3 O4 1.619(19) . ?

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
H1A C1 H1B 109.4 . . ?
C2 C1 H1A 111.7 . . ?
C2 C1 H1B 111.7 . . ?
C2 C1 Mg1 100.5(8) . . ?
Mg1 C1 H1A 111.7 . . ?
Mg1 C1 H1B 111.7 . . ?
C1 C2 H2A 108.6 . . ?
C1 C2 H2B 108.6 . . ?
C1 C2 C3 114.6(11) . . ?
H2A C2 H2B 107.6 . . ?
C3 C2 H2A 108.6 . . ?
C3 C2 H2B 108.6 . . ?
C2 C3 H3A 107.5 . . ?
C2 C3 H3B 107.5 . . ?
C2 C3 C4 119.4(12) . . ?
H3A C3 H3B 107.0 . . ?
C4 C3 H3A 107.5 . . ?
C4 C3 H3B 107.5 . . ?
C3 C4 H4A 105.8 . . ?
C3 C4 H4B 105.8 . . ?
H4A C4 H4B 106.2 . . ?
C5 C4 C3 126.2(11) . . ?
C5 C4 H4A 105.8 . . ?
C5 C4 H4B 105.8 . . ?
C4 C5 H5A 104.7 . . ?
C4 C5 H5B 104.7 . . ?
C4 C5 C6 130.3(9) . . ?
H5A C5 H5B 105.7 . . ?
C6 C5 H5A 104.7 . . ?
C6 C5 H5B 104.7 . . ?
C5 C6 H6A 106.0 . . ?
C5 C6 H6B 106.0 . . ?
H6A C6 H6B 106.3 . . ?
C7 C6 C5 125.2(9) . . ?
C7 C6 H6A 106.0 . . ?
C7 C6 H6B 106.0 . . ?
C6 C7 H7A 105.5 . . ?
C6 C7 H7B 105.5 . . ?
C6 C7 C8 127.3(10) . . ?
H7A C7 H7B 106.1 . . ?
C8 C7 H7A 105.5 . . ?
C8 C7 H7B 105.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
H9A C9 H9B 108.5 . . ?
C10 C9 H9A 110.2 . . ?
C10 C9 H9B 110.2 . . ?
C10 C9 O1 107.8(11) . . ?
O1 C9 H9A 110.2 . . ?
O1 C9 H9B 110.2 . . ?
C9 C10 H10I 110.4 . . ?
C9 C10 H10J 110.4 . . ?
C9 C10 C11 106.9(12) . . ?
H10I C10 H10J 108.6 . . ?
C11 C10 H10I 110.4 . . ?
C11 C10 H10J 110.4 . . ?
C10 C11 H11I 112.3 . . ?
C10 C11 H11J 112.3 . . ?
H11I C11 H11J 109.9 . . ?
C12 C11 C10 97.5(14) . . ?
C12 C11 H11I 112.3 . . ?
C12 C11 H11J 112.3 . . ?
C11 C12 H12I 111.3 . . ?
C11 C12 H12J 111.3 . . ?
C11 C12 O1 102.4(15) . . ?
H12I C12 H12J 109.2 . . ?
O1 C12 H12I 111.3 . . ?
O1 C12 H12J 111.3 . . ?
H13A C13 H13B 109.2 . . ?
C14 C13 H13A 111.3 . . ?
C14 C13 H13B 111.3 . . ?
O2 C13 H13A 111.3 . . ?
O2 C13 H13B 111.3 . . ?
O2 C13 C14 102.5(12) . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 108.1 . . ?
C15 C14 C13 110.7(15) . . ?
C15 C14 H14A 109.5 . . ?
C15 C14 H14B 109.5 . . ?
C14 C15 H15A 111.1 . . ?
C14 C15 H15B 111.1 . . ?
C14 C15 C16 103.4(13) . . ?
H15A C15 H15B 109.1 . . ?
C16 C15 H15A 111.1 . . ?
C16 C15 H15B 111.1 . . ?
C15 C16 H16A 109.9 . . ?
C15 C16 H16B 109.9 . . ?
H16A C16 H16B 108.3 . . ?
O2 C16 C15 109.1(10) . . ?
O2 C16 H16A 109.9 . . ?
O2 C16 H16B 109.9 . . ?
H17A C17 H17B 108.0 . . ?
C18 C17 H17A 109.4 . . ?
C18 C17 H17B 109.4 . . ?
C18 C17 Mg2 111.2(8) . . ?
C18 C17 Mg2A 141.5(10) . . ?
Mg2 C17 H17A 109.4 . . ?
Mg2 C17 H17B 109.4 . . ?
C17 C18 H18A 108.2 . . ?
C17 C18 H18B 108.2 . . ?
C17 C18 C19 116.4(10) . . ?
H18A C18 H18B 107.3 . . ?
C19 C18 H18A 108.2 . . ?
C19 C18 H18B 108.2 . . ?
C18 C19 H19A 108.3 . . ?
C18 C19 H19B 108.3 . . ?
H19A C19 H19B 107.4 . . ?
C20 C19 C18 116.1(8) . . ?
C20 C19 H19A 108.3 . . ?
C20 C19 H19B 108.3 . . ?
C19 C20 H20A 108.0 . . ?
C19 C20 H20B 108.0 . . ?
H20A C20 H20B 107.2 . . ?
C21 C20 C19 117.2(6) . . ?
C21 C20 H20A 108.0 . . ?
C21 C20 H20B 108.0 . . ?
C20 C21 H21A 107.8 . . ?
C20 C21 H21B 107.8 . . ?
C20 C21 C22 118.2(6) . . ?
H21A C21 H21B 107.1 . . ?
C22 C21 H21A 107.8 . . ?
C22 C21 H21B 107.8 . . ?
C21 C22 H22A 107.9 . . ?
C21 C22 H22B 107.9 . . ?
H22A C22 H22B 107.2 . . ?
C23 C22 C21 117.5(6) . . ?
C23 C22 H22A 107.9 . . ?
C23 C22 H22B 107.9 . . ?
C22 C23 H23A 107.9 . . ?
C22 C23 H23B 107.9 . . ?
C22 C23 C24 117.6(6) . . ?
H23A C23 H23B 107.2 . . ?
C24 C23 H23A 107.9 . . ?
C24 C23 H23B 107.9 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
H25A C25 H25B 109.7 . . ?
C26 C25 H25A 112.0 . . ?
C26 C25 H25B 112.0 . . ?
O3 C25 H25A 112.0 . . ?
O3 C25 H25B 112.0 . . ?
O3 C25 C26 98.8(12) . . ?
C25 C26 H26A 108.4 . . ?
C25 C26 H26B 108.4 . . ?
H26A C26 H26B 107.5 . . ?
C27 C26 C25 115.5(13) . . ?
C27 C26 H26A 108.4 . . ?
C27 C26 H26B 108.4 . . ?
C26 C27 H27A 112.3 . . ?
C26 C27 H27B 112.3 . . ?
C26 C27 C28 97.4(12) . . ?
H27A C27 H27B 109.9 . . ?
C28 C27 H27A 112.3 . . ?
C28 C27 H27B 112.3 . . ?
C27 C28 H28A 111.5 . . ?
C27 C28 H28B 111.5 . . ?
H28A C28 H28B 109.3 . . ?
O3 C28 C27 101.4(11) . . ?
O3 C28 H28A 111.5 . . ?
O3 C28 H28B 111.5 . . ?
C30 C29 O4 109(2) . . ?
O4A C29A C30 104.0(8) . . ?
C29 C30 C31 106.3(15) . . ?
C29A C30 C31 105.2(7) . . ?
C32 C31 C30 108.3(13) . . ?
C32A C31 C30 103.2(7) . . ?
C31 C32 O4 106(2) . . ?
O4A C32A C31 103.4(8) . . ?
C34 C33 C38 120.1(8) . . ?
C34 C33 C77 121.4(7) . . ?
C38 C33 C77 118.5(8) . . ?
C33 C34 H34 118.9 . . ?
C33 C34 C35 122.1(7) . . ?
C35 C34 H34 118.9 . . ?
C34 C35 C36 120.2(9) . . ?
C34 C35 O5 124.8(7) . . ?
O5 C35 C36 115.0(8) . . ?
C35 C36 C41 120.5(8) . . ?
C37 C36 C35 117.3(8) . . ?
C37 C36 C41 122.0(6) . . ?
C36 C37 H37 118.1 . . ?
C36 C37 C38 123.8(7) . . ?
C38 C37 H37 118.1 . . ?
C37 C38 C33 116.4(8) . . ?
O6 C38 C33 118.6(8) . . ?
O6 C38 C37 125.0(6) . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
O5 C39 H39A 109.5 . . ?
O5 C39 H39B 109.5 . . ?
O5 C39 H39C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O6 C40 H40A 109.5 . . ?
O6 C40 H40B 109.5 . . ?
O6 C40 H40C 109.5 . . ?
C36 C41 H41A 109.0 . . ?
C36 C41 H41B 109.0 . . ?
H41A C41 H41B 107.8 . . ?
C42 C41 C36 112.7(5) . . ?
C42 C41 H41A 109.0 . . ?
C42 C41 H41B 109.0 . . ?
C43 C42 C41 120.8(6) . . ?
C43 C42 C47 117.9(7) . . ?
C47 C42 C41 121.1(6) . . ?
C42 C43 H43 119.0 . . ?
C44 C43 C42 122.0(6) . . ?
C44 C43 H43 119.0 . . ?
C43 C44 C45 120.6(6) . . ?
C43 C44 O7 123.5(6) . . ?
O7 C44 C45 115.9(7) . . ?
C44 C45 C50 122.1(6) . . ?
C46 C45 C44 117.0(6) . . ?
C46 C45 C50 120.8(5) . . ?
C45 C46 H46 118.7 . . ?
C47 C46 C45 122.7(5) . . ?
C47 C46 H46 118.7 . . ?
C46 C47 C42 119.8(6) . . ?
O8 C47 C42 116.1(6) . . ?
O8 C47 C46 124.1(5) . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
O7 C48 H48A 109.5 . . ?
O7 C48 H48B 109.5 . . ?
O7 C48 H48C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
O8 C49 H49A 109.5 . . ?
O8 C49 H49B 109.5 . . ?
O8 C49 H49C 109.5 . . ?
C45 C50 H50A 109.1 . . ?
C45 C50 H50B 109.1 . . ?
H50A C50 H50B 107.9 . . ?
C51 C50 C45 112.4(4) . . ?
C51 C50 H50A 109.1 . . ?
C51 C50 H50B 109.1 . . ?
C52 C51 C50 121.3(5) . . ?
C56 C51 C50 121.2(5) . . ?
C56 C51 C52 117.5(5) . . ?
C51 C52 H52 119.7 . . ?
C53 C52 C51 120.5(5) . . ?
C53 C52 H52 119.7 . . ?
C52 C53 O9 121.3(5) . . ?
C54 C53 C52 121.8(5) . . ?
C54 C53 O9 116.9(5) . . ?
C53 C54 C55 118.6(5) . . ?
C53 C54 C59 122.0(5) . . ?
C55 C54 C59 119.4(5) . . ?
C54 C55 H55 119.9 . . ?
C54 C55 C56 120.2(5) . . ?
C56 C55 H55 119.9 . . ?
C51 C56 C55 121.4(5) . . ?
O10 C56 C51 115.7(5) . . ?
O10 C56 C55 122.9(5) . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
O9 C57 H57A 109.5 . . ?
O9 C57 H57B 109.5 . . ?
O9 C57 H57C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
O10 C58 H58A 109.5 . . ?
O10 C58 H58B 109.5 . . ?
O10 C58 H58C 109.5 . . ?
C54 C59 H59A 109.3 . . ?
C54 C59 H59B 109.3 . . ?
C54 C59 C60 111.6(4) . . ?
H59A C59 H59B 108.0 . . ?
C60 C59 H59A 109.3 . . ?
C60 C59 H59B 109.3 . . ?
C61 C60 C59 118.8(5) . . ?
C65 C60 C59 121.9(5) . . ?
C65 C60 C61 119.1(5) . . ?
C60 C61 H61 119.7 . . ?
C62 C61 C60 120.6(5) . . ?
C62 C61 H61 119.7 . . ?
C61 C62 C63 120.7(5) . . ?
O11 C62 C61 123.7(5) . . ?
O11 C62 C63 115.7(5) . . ?
C62 C63 C64 118.0(5) . . ?
C62 C63 C68 121.5(5) . . ?
C64 C63 C68 120.5(5) . . ?
C63 C64 H64 119.4 . . ?
C65 C64 C63 121.2(5) . . ?
C65 C64 H64 119.4 . . ?
C60 C65 C64 120.5(5) . . ?
C60 C65 O12 116.4(5) . . ?
C64 C65 O12 123.1(5) . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
O11 C66 H66A 109.5 . . ?
O11 C66 H66B 109.5 . . ?
O11 C66 H66C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
O12 C67 H67A 109.5 . . ?
O12 C67 H67B 109.5 . . ?
O12 C67 H67C 109.5 . . ?
C63 C68 H68A 109.4 . . ?
C63 C68 H68B 109.4 . . ?
C63 C68 C69 111.4(4) . . ?
H68A C68 H68B 108.0 . . ?
C69 C68 H68A 109.4 . . ?
C69 C68 H68B 109.4 . . ?
C70 C69 C68 120.4(5) . . ?
C70 C69 C74 118.9(6) . . ?
C74 C69 C68 120.6(6) . . ?
C69 C70 H70 119.7 . . ?
C71 C70 C69 120.6(6) . . ?
C71 C70 H70 119.7 . . ?
C70 C71 C72 121.0(6) . . ?
O13 C71 C70 122.9(6) . . ?
O13 C71 C72 116.0(6) . . ?
C71 C72 C77 122.6(7) . . ?
C73 C72 C71 117.4(7) . . ?
C73 C72 C77 120.0(6) . . ?
C72 C73 H73 118.7 . . ?
C74 C73 C72 122.6(6) . . ?
C74 C73 H73 118.7 . . ?
C73 C74 C69 119.4(7) . . ?
C73 C74 O14 123.6(6) . . ?
O14 C74 C69 117.0(6) . . ?
H75A C75 H75B 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
O13 C75 H75A 109.5 . . ?
O13 C75 H75B 109.5 . . ?
O13 C75 H75C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
O14 C76 H76A 109.5 . . ?
O14 C76 H76B 109.5 . . ?
O14 C76 H76C 109.5 . . ?
C33 C77 H77A 109.4 . . ?
C33 C77 H77B 109.4 . . ?
C72 C77 C33 111.2(5) . . ?
C72 C77 H77A 109.4 . . ?
C72 C77 H77B 109.4 . . ?
H77A C77 H77B 108.0 . . ?
C79 C78 C122 121.8(4) . . ?
C83 C78 C79 117.8(5) . . ?
C83 C78 C122 120.4(5) . . ?
C80 C79 C78 120.5(4) . . ?
O15 C79 C78 115.4(4) . . ?
O15 C79 C80 124.1(5) . . ?
C79 C80 H80 119.1 . . ?
C79 C80 C81 121.7(5) . . ?
C81 C80 H80 119.1 . . ?
C80 C81 C86 120.8(4) . . ?
C82 C81 C80 117.2(5) . . ?
C82 C81 C86 122.0(4) . . ?
C83 C82 C81 120.8(4) . . ?
O16 C82 C81 115.6(4) . . ?
O16 C82 C83 123.6(5) . . ?
C78 C83 C82 122.0(5) . . ?
C78 C83 H83 119.0 . . ?
C82 C83 H83 119.0 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
O15 C84 H84A 109.5 . . ?
O15 C84 H84B 109.5 . . ?
O15 C84 H84C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
O16 C85 H85A 109.5 . . ?
O16 C85 H85B 109.5 . . ?
O16 C85 H85C 109.5 . . ?
C81 C86 H86A 109.1 . . ?
C81 C86 H86B 109.1 . . ?
H86A C86 H86B 107.8 . . ?
C87 C86 C81 112.5(4) . . ?
C87 C86 H86A 109.1 . . ?
C87 C86 H86B 109.1 . . ?
C88 C87 C86 121.9(4) . . ?
C88 C87 C92 118.2(4) . . ?
C92 C87 C86 120.0(5) . . ?
C87 C88 C89 120.5(4) . . ?
O17 C88 C87 116.5(4) . . ?
O17 C88 C89 123.0(5) . . ?
C88 C89 H89 119.4 . . ?
C90 C89 C88 121.2(5) . . ?
C90 C89 H89 119.4 . . ?
C89 C90 C95 120.1(5) . . ?
C91 C90 C89 118.0(4) . . ?
C91 C90 C95 121.8(4) . . ?
C92 C91 C90 121.2(4) . . ?
O18 C91 C90 115.2(4) . . ?
O18 C91 C92 123.6(5) . . ?
C87 C92 H92 119.6 . . ?
C91 C92 C87 120.8(5) . . ?
C91 C92 H92 119.6 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
O17 C93 H93A 109.5 . . ?
O17 C93 H93B 109.5 . . ?
O17 C93 H93C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
O18 C94 H94A 109.5 . . ?
O18 C94 H94B 109.5 . . ?
O18 C94 H94C 109.5 . . ?
C90 C95 H95A 109.1 . . ?
C90 C95 H95B 109.1 . . ?
C90 C95 C96 112.5(4) . . ?
H95A C95 H95B 107.8 . . ?
C96 C95 H95A 109.1 . . ?
C96 C95 H95B 109.1 . . ?
C97 C96 C95 121.1(5) . . ?
C97 C96 C101 118.3(4) . . ?
C101 C96 C95 120.6(4) . . ?
C96 C97 C98 119.9(5) . . ?
O19 C97 C96 117.1(4) . . ?
O19 C97 C98 123.0(5) . . ?
C97 C98 H98 119.0 . . ?
C99 C98 C97 122.0(5) . . ?
C99 C98 H98 119.0 . . ?
C98 C99 C100 118.2(4) . . ?
C98 C99 C104 120.2(4) . . ?
C100 C99 C104 121.6(5) . . ?
C99 C100 C101 120.4(5) . . ?
C99 C100 O20 116.8(4) . . ?
C101 C100 O20 122.9(4) . . ?
C96 C101 H101 119.4 . . ?
C100 C101 C96 121.2(5) . . ?
C100 C101 H101 119.4 . . ?
H10A C102 H10B 109.5 . . ?
H10A C102 H10C 109.5 . . ?
H10B C102 H10C 109.5 . . ?
O19 C102 H10A 109.5 . . ?
O19 C102 H10B 109.5 . . ?
O19 C102 H10C 109.5 . . ?
H10D C103 H10E 109.5 . . ?
H10D C103 H10F 109.5 . . ?
H10E C103 H10F 109.5 . . ?
O20 C103 H10D 109.5 . . ?
O20 C103 H10E 109.5 . . ?
O20 C103 H10F 109.5 . . ?
C99 C104 H10G 109.0 . . ?
C99 C104 H10H 109.0 . . ?
H10G C104 H10H 107.8 . . ?
C105 C104 C99 112.9(4) . . ?
C105 C104 H10G 109.0 . . ?
C105 C104 H10H 109.0 . . ?
C106 C105 C104 122.4(5) . . ?
C110 C105 C104 120.4(5) . . ?
C110 C105 C106 117.1(5) . . ?
C107 C106 C105 121.1(5) . . ?
C107 C106 O21 123.3(5) . . ?
O21 C106 C105 115.7(5) . . ?
C106 C107 H107 119.2 . . ?
C106 C107 C108 121.7(5) . . ?
C108 C107 H107 119.2 . . ?
C107 C108 C109 117.9(5) . . ?
C107 C108 C113 120.9(5) . . ?
C109 C108 C113 121.1(5) . . ?
C110 C109 C108 119.7(5) . . ?
O22 C109 C108 116.5(5) . . ?
O22 C109 C110 123.7(5) . . ?
C105 C110 C109 122.4(5) . . ?
C105 C110 H110 118.8 . . ?
C109 C110 H110 118.8 . . ?
H11A C111 H11B 109.5 . . ?
H11A C111 H11C 109.5 . . ?
H11B C111 H11C 109.5 . . ?
O21 C111 H11A 109.5 . . ?
O21 C111 H11B 109.5 . . ?
O21 C111 H11C 109.5 . . ?
H11D C112 H11E 109.5 . . ?
H11D C112 H11F 109.5 . . ?
H11E C112 H11F 109.5 . . ?
O22 C112 H11D 109.5 . . ?
O22 C112 H11E 109.5 . . ?
O22 C112 H11F 109.5 . . ?
C108 C113 H11G 109.5 . . ?
C108 C113 H11H 109.5 . . ?
C108 C113 C114 110.9(4) . . ?
H11G C113 H11H 108.0 . . ?
C114 C113 H11G 109.5 . . ?
C114 C113 H11H 109.5 . . ?
C115 C114 C113 121.5(5) . . ?
C119 C114 C113 120.2(5) . . ?
C119 C114 C115 118.3(5) . . ?
C116 C115 C114 120.5(5) . . ?
C116 C115 O23 123.4(4) . . ?
O23 C115 C114 116.0(4) . . ?
C115 C116 H116 119.1 . . ?
C115 C116 C117 121.8(5) . . ?
C117 C116 H116 119.1 . . ?
C116 C117 C122 120.6(5) . . ?
C118 C117 C116 117.6(5) . . ?
C118 C117 C122 121.7(5) . . ?
C117 C118 C119 120.4(5) . . ?
O24 C118 C117 116.1(5) . . ?
O24 C118 C119 123.5(5) . . ?
C114 C119 C118 121.3(5) . . ?
C114 C119 H119 119.3 . . ?
C118 C119 H119 119.3 . . ?
H12A C120 H12B 109.5 . . ?
H12A C120 H12C 109.5 . . ?
H12B C120 H12C 109.5 . . ?
O23 C120 H12A 109.5 . . ?
O23 C120 H12B 109.5 . . ?
O23 C120 H12C 109.5 . . ?
H12D C121 H12E 109.5 . . ?
H12D C121 H12F 109.5 . . ?
H12E C121 H12F 109.5 . . ?
O24 C121 H12D 109.5 . . ?
O24 C121 H12E 109.5 . . ?
O24 C121 H12F 109.5 . . ?
C78 C122 H12G 109.0 . . ?
C78 C122 H12H 109.0 . . ?
C117 C122 C78 112.8(4) . . ?
C117 C122 H12G 109.0 . . ?
C117 C122 H12H 109.0 . . ?
H12G C122 H12H 107.8 . . ?
C1 Mg1 Br1A 143.6(4) . . ?
C1 Mg1 Br1B 153.5(8) . . ?
C1 Mg1 O2 105.0(4) . . ?
O1 Mg1 Br1A 106.3(3) . . ?
O1 Mg1 Br1B 100.6(6) . . ?
O1 Mg1 C1 92.9(4) . . ?
O1 Mg1 O2 98.5(4) . . ?
O2 Mg1 Br1A 102.4(2) . . ?
O2 Mg1 Br1B 95.5(5) . . ?
C17 Mg2 Br2A 125.2(4) . . ?
O3 Mg2 Br2A 106.9(4) . . ?
O3 Mg2 C17 103.9(5) . . ?
O3 Mg2 O4A 95.1(4) . . ?
O4A Mg2 Br2A 106.9(3) . . ?
O4A Mg2 C17 114.3(4) . . ?
C17 Mg2A Br2B 120.9(5) . . ?
O3 Mg2A Br2B 93.2(6) . . ?
O3 Mg2A C17 145.5(8) . . ?
O3 Mg2A O4 51.8(7) . . ?
O4 Mg2A Br2B 107.1(6) . . ?
O4 Mg2A C17 107.5(7) . . ?
C9 O1 C12 105.1(10) . . ?
C9 O1 Mg1 129.9(7) . . ?
C12 O1 Mg1 123.8(9) . . ?
C13 O2 Mg1 122.9(6) . . ?
C16 O2 C13 109.1(8) . . ?
C16 O2 Mg1 120.7(7) . . ?
C25 O3 C28 109.1(11) . . ?
C25 O3 Mg2 125.5(8) . . ?
C25 O3 O4 125.5(13) . . ?
C28 O3 Mg2 122.1(9) . . ?
C28 O3 O4 104.7(11) . . ?
Mg2A O3 C25 95.6(10) . . ?
Mg2A O3 C28 138.3(11) . . ?
Mg2A O3 O4 85.8(9) . . ?
C29 O4 C32 108(2) . . ?
C29 O4 Mg2A 122.2(18) . . ?
C29 O4 O3 137(2) . . ?
C32 O4 Mg2A 126.7(17) . . ?
C32 O4 O3 107.9(15) . . ?
O3 O4 Mg2A 42.4(6) . . ?
C29A O4A C32A 104.5(8) . . ?
C29A O4A Mg2 122.7(6) . . ?
C32A O4A Mg2 126.5(6) . . ?
C35 O5 C39 118.7(8) . . ?
C38 O6 C40 117.5(6) . . ?
C44 O7 C48 117.2(7) . . ?
C47 O8 C49 117.5(5) . . ?
C53 O9 C57 118.0(5) . . ?
C56 O10 C58 117.2(5) . . ?
C62 O11 C66 117.3(5) . . ?
C65 O12 C67 117.1(5) . . ?
C71 O13 C75 117.6(5) . . ?
C74 O14 C76 117.1(6) . . ?
C79 O15 C84 117.4(4) . . ?
C82 O16 C85 117.1(4) . . ?
C88 O17 C93 116.4(4) . . ?
C91 O18 C94 117.8(4) . . ?
C97 O19 C102 117.4(4) . . ?
C100 O20 C103 117.4(4) . . ?
C106 O21 C111 117.7(4) . . ?
C109 O22 C112 117.4(4) . . ?
C115 O23 C120 117.3(4) . . ?
C118 O24 C121 117.7(5) . . ?

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
Br2B Mg2A O3 C25 -125.3(10) . . . . ?
Br2B Mg2A O3 C28 1.9(17) . . . . ?
Br2B Mg2A O3 O4 109.4(8) . . . . ?
C1 C2 C3 C4 153.3(13) . . . . ?
C2 C3 C4 C5 -160.3(14) . . . . ?
C3 C4 C5 C6 -172.1(14) . . . . ?
C4 C5 C6 C7 178.9(14) . . . . ?
C5 C6 C7 C8 177.2(12) . . . . ?
C9 C10 C11 C12 43.5(17) . . . . ?
C10 C9 O1 C12 0.4(15) . . . . ?
C10 C9 O1 Mg1 167.7(9) . . . . ?
C10 C11 C12 O1 -40.8(16) . . . . ?
C11 C12 O1 C9 27.0(16) . . . . ?
C11 C12 O1 Mg1 -141.3(11) . . . . ?
C13 C14 C15 C16 19(2) . . . . ?
C14 C13 O2 C16 -7.6(14) . . . . ?
C14 C13 O2 Mg1 -157.8(10) . . . . ?
C14 C15 C16 O2 -23.5(16) . . . . ?
C15 C16 O2 C13 19.9(12) . . . . ?
C15 C16 O2 Mg1 170.8(8) . . . . ?
C17 C18 C19 C20 -73.4(13) . . . . ?
C17 Mg2A O3 C25 63.4(18) . . . . ?
C17 Mg2A O3 C28 -169.3(14) . . . . ?
C17 Mg2A O3 O4 -61.9(17) . . . . ?
C18 C19 C20 C21 -178.3(9) . . . . ?
C19 C20 C21 C22 178.0(8) . . . . ?
C20 C21 C22 C23 -174.7(7) . . . . ?
C21 C22 C23 C24 172.9(6) . . . . ?
C25 C26 C27 C28 -14.5(18) . . . . ?
C25 O3 O4 C29 -5(4) . . . . ?
C25 O3 O4 C32 140.8(17) . . . . ?
C25 O3 O4 Mg2A -93.9(13) . . . . ?
C26 C25 O3 C28 34.0(17) . . . . ?
C26 C25 O3 Mg2 -166.3(10) . . . . ?
C26 C25 O3 Mg2A 179.9(12) . . . . ?
C26 C25 O3 O4 -91.2(16) . . . . ?
C26 C27 C28 O3 32.7(14) . . . . ?
C27 C28 O3 C25 -44.8(16) . . . . ?
C27 C28 O3 Mg2 154.6(9) . . . . ?
C27 C28 O3 Mg2A -167.8(14) . . . . ?
C27 C28 O3 O4 91.7(13) . . . . ?
C28 O3 O4 C29 -132(3) . . . . ?
C28 O3 O4 C32 14(2) . . . . ?
C28 O3 O4 Mg2A 139.0(12) . . . . ?
C29 C30 C31 C32 0(2) . . . . ?
C29A C30 C31 C32A 8.5(10) . . . . ?
C30 C29 O4 C32 -13(3) . . . . ?
C30 C29 O4 Mg2A -174.9(17) . . . . ?
C30 C29 O4 O3 132(2) . . . . ?
C30 C29A O4A C32A -39.3(11) . . . . ?
C30 C29A O4A Mg2 114.4(8) . . . . ?
C30 C31 C32 O4 -8.0(18) . . . . ?
C30 C31 C32A O4A -32.0(10) . . . . ?
C31 C32 O4 C29 13(3) . . . . ?
C31 C32 O4 Mg2A 173.5(13) . . . . ?
C31 C32 O4 O3 -143.1(14) . . . . ?
C31 C32A O4A C29A 45.5(11) . . . . ?
C31 C32A O4A Mg2 -106.8(8) . . . . ?
C33 C34 C35 C36 -1.6(11) . . . . ?
C33 C34 C35 O5 179.1(7) . . . . ?
C33 C38 O6 C40 160.5(7) . . . . ?
C34 C33 C38 C37 -0.4(9) . . . . ?
C34 C33 C38 O6 -178.9(6) . . . . ?
C34 C33 C77 C72 88.9(8) . . . . ?
C34 C35 C36 C37 0.4(10) . . . . ?
C34 C35 C36 C41 176.3(6) . . . . ?
C34 C35 O5 C39 -2.8(12) . . . . ?
C35 C36 C37 C38 0.8(10) . . . . ?
C35 C36 C41 C42 -85.9(8) . . . . ?
C36 C35 O5 C39 177.9(8) . . . . ?
C36 C37 C38 C33 -0.8(9) . . . . ?
C36 C37 C38 O6 177.7(6) . . . . ?
C36 C41 C42 C43 95.0(8) . . . . ?
C36 C41 C42 C47 -80.5(8) . . . . ?
C37 C36 C41 C42 89.7(8) . . . . ?
C37 C38 O6 C40 -17.8(10) . . . . ?
C38 C33 C34 C35 1.6(10) . . . . ?
C38 C33 C77 C72 -90.6(8) . . . . ?
C41 C36 C37 C38 -175.0(6) . . . . ?
C41 C42 C43 C44 -175.9(6) . . . . ?
C41 C42 C47 C46 177.8(5) . . . . ?
C41 C42 C47 O8 -2.5(8) . . . . ?
C42 C43 C44 C45 -1.3(9) . . . . ?
C42 C43 C44 O7 178.1(6) . . . . ?
C42 C47 O8 C49 174.6(5) . . . . ?
C43 C42 C47 C46 2.1(8) . . . . ?
C43 C42 C47 O8 -178.2(5) . . . . ?
C43 C44 C45 C46 0.7(8) . . . . ?
C43 C44 C45 C50 177.3(5) . . . . ?
C43 C44 O7 C48 -1.7(9) . . . . ?
C44 C45 C46 C47 1.2(8) . . . . ?
C44 C45 C50 C51 -96.1(6) . . . . ?
C45 C44 O7 C48 177.7(6) . . . . ?
C45 C46 C47 C42 -2.7(8) . . . . ?
C45 C46 C47 O8 177.6(5) . . . . ?
C45 C50 C51 C52 95.3(6) . . . . ?
C45 C50 C51 C56 -85.4(6) . . . . ?
C46 C45 C50 C51 80.3(6) . . . . ?
C46 C47 O8 C49 -5.7(8) . . . . ?
C47 C42 C43 C44 -0.2(9) . . . . ?
C50 C45 C46 C47 -175.3(5) . . . . ?
C50 C51 C52 C53 -178.9(5) . . . . ?
C50 C51 C56 C55 179.2(5) . . . . ?
C50 C51 C56 O10 -1.9(7) . . . . ?
C51 C52 C53 C54 -0.6(8) . . . . ?
C51 C52 C53 O9 -178.7(5) . . . . ?
C51 C56 O10 C58 171.5(6) . . . . ?
C52 C51 C56 C55 -1.5(8) . . . . ?
C52 C51 C56 O10 177.4(4) . . . . ?
C52 C53 C54 C55 -0.8(7) . . . . ?
C52 C53 C54 C59 179.2(5) . . . . ?
C52 C53 O9 C57 16.6(8) . . . . ?
C53 C54 C55 C56 1.0(7) . . . . ?
C53 C54 C59 C60 -94.1(6) . . . . ?
C54 C53 O9 C57 -161.5(5) . . . . ?
C54 C55 C56 C51 0.2(7) . . . . ?
C54 C55 C56 O10 -178.7(4) . . . . ?
C54 C59 C60 C61 86.4(6) . . . . ?
C54 C59 C60 C65 -90.4(7) . . . . ?
C55 C54 C59 C60 85.9(6) . . . . ?
C55 C56 O10 C58 -9.6(8) . . . . ?
C56 C51 C52 C53 1.8(8) . . . . ?
C59 C54 C55 C56 -179.0(5) . . . . ?
C59 C60 C61 C62 -176.3(5) . . . . ?
C59 C60 C65 C64 177.1(5) . . . . ?
C59 C60 C65 O12 -3.5(7) . . . . ?
C60 C61 C62 C63 -0.4(8) . . . . ?
C60 C61 C62 O11 179.0(5) . . . . ?
C60 C65 O12 C67 162.7(6) . . . . ?
C61 C60 C65 C64 0.3(8) . . . . ?
C61 C60 C65 O12 179.7(5) . . . . ?
C61 C62 C63 C64 -0.5(8) . . . . ?
C61 C62 C63 C68 177.9(5) . . . . ?
C61 C62 O11 C66 -3.4(8) . . . . ?
C62 C63 C64 C65 1.3(8) . . . . ?
C62 C63 C68 C69 -87.0(6) . . . . ?
C63 C62 O11 C66 176.0(5) . . . . ?
C63 C64 C65 C60 -1.3(8) . . . . ?
C63 C64 C65 O12 179.4(5) . . . . ?
C63 C68 C69 C70 91.7(6) . . . . ?
C63 C68 C69 C74 -85.4(6) . . . . ?
C64 C63 C68 C69 91.3(6) . . . . ?
C64 C65 O12 C67 -17.9(8) . . . . ?
C65 C60 C61 C62 0.6(8) . . . . ?
C68 C63 C64 C65 -177.1(5) . . . . ?
C68 C69 C70 C71 -176.7(5) . . . . ?
C68 C69 C74 C73 179.1(5) . . . . ?
C68 C69 C74 O14 -0.9(7) . . . . ?
C69 C70 C71 C72 -1.7(9) . . . . ?
C69 C70 C71 O13 178.9(5) . . . . ?
C69 C74 O14 C76 162.7(5) . . . . ?
C70 C69 C74 C73 2.0(8) . . . . ?
C70 C69 C74 O14 -178.1(5) . . . . ?
C70 C71 C72 C73 0.3(9) . . . . ?
C70 C71 C72 C77 -178.7(6) . . . . ?
C70 C71 O13 C75 -4.3(9) . . . . ?
C71 C72 C73 C74 2.3(9) . . . . ?
C71 C72 C77 C33 -93.6(8) . . . . ?
C72 C71 O13 C75 176.3(6) . . . . ?
C72 C73 C74 C69 -3.4(9) . . . . ?
C72 C73 C74 O14 176.6(5) . . . . ?
C73 C72 C77 C33 87.4(8) . . . . ?
C73 C74 O14 C76 -17.3(8) . . . . ?
C74 C69 C70 C71 0.5(8) . . . . ?
C77 C33 C34 C35 -177.9(6) . . . . ?
C77 C33 C38 C37 179.1(6) . . . . ?
C77 C33 C38 O6 0.6(9) . . . . ?
C77 C72 C73 C74 -178.7(6) . . . . ?
C78 C79 C80 C81 1.2(8) . . . . ?
C78 C79 O15 C84 178.3(6) . . . . ?
C79 C78 C83 C82 0.1(7) . . . . ?
C79 C78 C122 C117 92.8(6) . . . . ?
C79 C80 C81 C82 -0.3(7) . . . . ?
C79 C80 C81 C86 177.8(4) . . . . ?
C80 C79 O15 C84 -1.5(8) . . . . ?
C80 C81 C82 C83 -0.6(7) . . . . ?
C80 C81 C82 O16 -178.7(4) . . . . ?
C80 C81 C86 C87 -91.2(5) . . . . ?
C81 C82 C83 C78 0.7(7) . . . . ?
C81 C82 O16 C85 -164.3(5) . . . . ?
C81 C86 C87 C88 93.9(5) . . . . ?
C81 C86 C87 C92 -86.0(5) . . . . ?
C82 C81 C86 C87 86.9(6) . . . . ?
C83 C78 C79 C80 -1.0(7) . . . . ?
C83 C78 C79 O15 179.1(5) . . . . ?
C83 C78 C122 C117 -85.2(6) . . . . ?
C83 C82 O16 C85 17.7(7) . . . . ?
C86 C81 C82 C83 -178.7(4) . . . . ?
C86 C81 C82 O16 3.2(6) . . . . ?
C86 C87 C88 C89 -175.7(4) . . . . ?
C86 C87 C88 O17 2.3(6) . . . . ?
C86 C87 C92 C91 177.5(4) . . . . ?
C87 C88 C89 C90 -2.8(7) . . . . ?
C87 C88 O17 C93 167.5(4) . . . . ?
C88 C87 C92 C91 -2.4(7) . . . . ?
C88 C89 C90 C91 -0.5(7) . . . . ?
C88 C89 C90 C95 175.6(4) . . . . ?
C89 C88 O17 C93 -14.6(7) . . . . ?
C89 C90 C91 C92 2.4(7) . . . . ?
C89 C90 C91 O18 -176.7(4) . . . . ?
C89 C90 C95 C96 -96.6(5) . . . . ?
C90 C91 C92 C87 -0.9(7) . . . . ?
C90 C91 O18 C94 -178.1(5) . . . . ?
C90 C95 C96 C97 93.7(6) . . . . ?
C90 C95 C96 C101 -84.0(6) . . . . ?
C91 C90 C95 C96 79.3(6) . . . . ?
C92 C87 C88 C89 4.2(7) . . . . ?
C92 C87 C88 O17 -177.8(4) . . . . ?
C92 C91 O18 C94 2.9(7) . . . . ?
C95 C90 C91 C92 -173.7(4) . . . . ?
C95 C90 C91 O18 7.2(6) . . . . ?
C95 C96 C97 C98 180.0(4) . . . . ?
C95 C96 C97 O19 -0.9(7) . . . . ?
C95 C96 C101 C100 177.1(5) . . . . ?
C96 C97 C98 C99 3.0(8) . . . . ?
C96 C97 O19 C102 -171.8(5) . . . . ?
C97 C96 C101 C100 -0.7(7) . . . . ?
C97 C98 C99 C100 -0.7(8) . . . . ?
C97 C98 C99 C104 176.2(5) . . . . ?
C98 C97 O19 C102 7.2(7) . . . . ?
C98 C99 C100 C101 -2.2(8) . . . . ?
C98 C99 C100 O20 177.1(5) . . . . ?
C98 C99 C104 C105 -86.1(6) . . . . ?
C99 C100 C101 C96 3.0(8) . . . . ?
C99 C100 O20 C103 -172.7(5) . . . . ?
C99 C104 C105 C106 81.5(6) . . . . ?
C99 C104 C105 C110 -96.1(6) . . . . ?
C100 C99 C104 C105 90.7(6) . . . . ?
C101 C96 C97 C98 -2.2(7) . . . . ?
C101 C96 C97 O19 176.8(4) . . . . ?
C101 C100 O20 C103 6.6(8) . . . . ?
C104 C99 C100 C101 -179.1(5) . . . . ?
C104 C99 C100 O20 0.3(7) . . . . ?
C104 C105 C106 C107 -179.1(4) . . . . ?
C104 C105 C106 O21 1.5(7) . . . . ?
C104 C105 C110 C109 176.8(4) . . . . ?
C105 C106 C107 C108 2.1(7) . . . . ?
C105 C106 O21 C111 -178.2(5) . . . . ?
C106 C105 C110 C109 -0.9(7) . . . . ?
C106 C107 C108 C109 -0.4(7) . . . . ?
C106 C107 C108 C113 176.8(4) . . . . ?
C107 C106 O21 C111 2.4(7) . . . . ?
C107 C108 C109 C110 -1.9(7) . . . . ?
C107 C108 C109 O22 179.3(4) . . . . ?
C107 C108 C113 C114 -87.2(5) . . . . ?
C108 C109 C110 C105 2.5(7) . . . . ?
C108 C109 O22 C112 -162.7(5) . . . . ?
C108 C113 C114 C115 83.6(6) . . . . ?
C108 C113 C114 C119 -93.5(6) . . . . ?
C109 C108 C113 C114 89.9(5) . . . . ?
C110 C105 C106 C107 -1.4(7) . . . . ?
C110 C105 C106 O21 179.2(4) . . . . ?
C110 C109 O22 C112 18.6(7) . . . . ?
C113 C108 C109 C110 -179.1(4) . . . . ?
C113 C108 C109 O22 2.1(7) . . . . ?
C113 C114 C115 C116 -177.3(5) . . . . ?
C113 C114 C115 O23 3.3(7) . . . . ?
C113 C114 C119 C118 176.2(5) . . . . ?
C114 C115 C116 C117 1.4(8) . . . . ?
C114 C115 O23 C120 -174.8(5) . . . . ?
C115 C114 C119 C118 -1.0(8) . . . . ?
C115 C116 C117 C118 -1.5(8) . . . . ?
C115 C116 C117 C122 176.5(5) . . . . ?
C116 C115 O23 C120 5.7(7) . . . . ?
C116 C117 C118 C119 0.4(8) . . . . ?
C116 C117 C118 O24 -179.4(5) . . . . ?
C116 C117 C122 C78 -82.0(6) . . . . ?
C117 C118 C119 C114 0.8(8) . . . . ?
C117 C118 O24 C121 -176.8(6) . . . . ?
C118 C117 C122 C78 95.9(6) . . . . ?
C119 C114 C115 C116 -0.1(7) . . . . ?
C119 C114 C115 O23 -179.6(5) . . . . ?
C119 C118 O24 C121 3.5(9) . . . . ?
C122 C78 C79 C80 -179.0(5) . . . . ?
C122 C78 C79 O15 1.1(7) . . . . ?
C122 C78 C83 C82 178.2(5) . . . . ?
C122 C117 C118 C119 -177.6(5) . . . . ?
C122 C117 C118 O24 2.6(7) . . . . ?
Mg1 C1 C2 C3 -131.9(11) . . . . ?
Mg2 C17 C18 C19 169.9(7) . . . . ?
Mg2A C17 C18 C19 178.0(11) . . . . ?
Mg2A O3 O4 C29 89(3) . . . . ?
Mg2A O3 O4 C32 -125.3(17) . . . . ?
O1 C9 C10 C11 -28.0(16) . . . . ?
O2 C13 C14 C15 -7.3(19) . . . . ?
O3 C25 C26 C27 -11(2) . . . . ?
O4 C29 C30 C31 8(3) . . . . ?
O4 Mg2A O3 C25 125.3(13) . . . . ?
O4 Mg2A O3 C28 -107.5(18) . . . . ?
O4A C29A C30 C31 18.4(11) . . . . ?
O5 C35 C36 C37 179.8(6) . . . . ?
O5 C35 C36 C41 -4.4(9) . . . . ?
O7 C44 C45 C46 -178.7(5) . . . . ?
O7 C44 C45 C50 -2.2(8) . . . . ?
O9 C53 C54 C55 177.3(4) . . . . ?
O9 C53 C54 C59 -2.6(7) . . . . ?
O11 C62 C63 C64 -180.0(5) . . . . ?
O11 C62 C63 C68 -1.5(7) . . . . ?
O13 C71 C72 C73 179.8(5) . . . . ?
O13 C71 C72 C77 0.8(9) . . . . ?
O15 C79 C80 C81 -179.0(5) . . . . ?
O16 C82 C83 C78 178.6(5) . . . . ?
O17 C88 C89 C90 179.3(4) . . . . ?
O18 C91 C92 C87 178.1(4) . . . . ?
O19 C97 C98 C99 -176.0(5) . . . . ?
O20 C100 C101 C96 -176.3(5) . . . . ?
O21 C106 C107 C108 -178.6(4) . . . . ?
O22 C109 C110 C105 -178.8(4) . . . . ?
O23 C115 C116 C117 -179.2(5) . . . . ?
O24 C118 C119 C114 -179.4(5) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
