# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_mg1_twin_p1bar
_database_code_depnum_ccdc_archive 'CCDC 2201952'
loop_
_audit_author_name
_audit_author_address
'Cassandra L. Ward'
;Lumigen Instrument Center, Wayne State University
United States of America
;
_audit_update_record             
;
2022-08-17 deposited with the CCDC.	2023-04-20 downloaded from the CCDC.
;
_audit_creation_date             2020-07-21
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H74 Mg O4, C1 H2 Cl2'
_chemical_formula_sum            'C51 H76 Cl2 Mg O4'
_chemical_formula_weight         848.32
_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'
Cl Cl 0.1484 0.1585 '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      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                   12.352(6)
_cell_length_b                   13.519(6)
_cell_length_c                   15.032(7)
_cell_angle_alpha                67.339(13)
_cell_angle_beta                 83.200(15)
_cell_angle_gamma                82.150(14)
_cell_volume                     2288.8(18)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3690
_cell_measurement_temperature    100
_cell_measurement_theta_max      25.403
_cell_measurement_theta_min      2.144
_shelx_estimated_absorpt_T_max   0.928
_shelx_estimated_absorpt_T_min   0.907
_exptl_absorpt_coefficient_mu    0.200
_exptl_absorpt_correction_T_max  0.745210
_exptl_absorpt_correction_T_min  0.338895
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 37824 reflections, Rint = 0.1132
 (11429 with I > 3sig(I), Rint = 0.0886)
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.231
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             920
_exptl_crystal_size_max          0.5
_exptl_crystal_size_mid          0.49
_exptl_crystal_size_min          0.38
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.1145
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.983
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8442
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.983
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.556
_diffrn_reflns_theta_min         1.472
_diffrn_ambient_temperature      100
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.983
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_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                5791
_reflns_number_total             8442
_reflns_special_details          
;
 _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. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;
_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  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.896
_refine_diff_density_min         -0.517
_refine_diff_density_rms         0.114
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.045
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     558
_refine_ls_number_reflns         8442
_refine_ls_number_restraints     426
_refine_ls_R_factor_all          0.1295
_refine_ls_R_factor_gt           0.0830
_refine_ls_restrained_S_all      1.055
_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)+(0.1251P)²+2.6153P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2068
_refine_ls_wR_factor_ref         0.2400
_refine_special_details          'Twin (58:42)'
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.577(2)
 0.423(2)
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. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.002 and sigma
for terminal atoms of 0.002
4. Others
 Sof(Cl4S)=Sof(C2S)=Sof(H2SA)=Sof(H2SB)=Sof(Cl3S)=1-FVAR(1)
 Sof(Cl1S)=Sof(Cl2S)=Sof(C1S)=Sof(H1SA)=Sof(H1SB)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C18(H18), C20(H20), C16(H16), C37(H37), C39(H39), C41(H41)
5.b Secondary CH2 refined with riding coordinates:
 C13(H13A,H13B), C21(H21A,H21B), C19(H19A,H19B), C43(H43A,H43B), C14(H14A,
 H14B), C17(H17A,H17B), C15(H15A,H15B), C35(H35A,H35B), C34(H34A,H34B),
 C48(H48A,H48B), C47(H47A,H47B), C38(H38A,H38B), C46(H46A,H46B), C49(H49A,H49B),
  C36(H36A,H36B), C45(H45A,H45B), C40(H40A,H40B), C42(H42A,H42B), C50(H50A,
 H50B), C44(H44A,H44B), C1S(H1SA,H1SB), C2S(H2SA,H2SB)
5.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C31(H31), C11(H11), C7(H7), C32(H32), C30(H30), C28(H28), C9(H9),
 C29(H29), C10(H10)
5.d Idealised Me refined as rotating group:
 C25(H25A,H25B,H25C), C24(H24A,H24B,H24C), C26(H26A,H26B,H26C), C4(H4A,H4B,
 H4C), C3(H3A,H3B,H3C), C5(H5A,H5B,H5C)
;
_atom_sites_solution_hydrogens   geom
_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
Mg1 Mg 0.73748(14) 0.50723(16) 0.73752(13) 0.0101(3) Uani 1 1 d . U . . .
Cl1S Cl 0.5248(2) 1.0409(2) 0.3109(2) 0.0504(7) Uani 0.829(4) 1 d . U P A 1
Cl2S Cl 0.4369(3) 0.8385(2) 0.43205(19) 0.0657(8) Uani 0.829(4) 1 d . U P A 1
O1 O 0.8393(3) 0.6042(3) 0.7115(2) 0.0110(6) Uani 1 1 d . U . . .
O3 O 0.5793(3) 0.5790(3) 0.7378(3) 0.0168(7) Uani 1 1 d . U . . .
O4 O 0.7265(3) 0.5088(3) 0.6011(3) 0.0187(7) Uani 1 1 d . U . . .
O2 O 0.7265(3) 0.3735(3) 0.8323(3) 0.0133(6) Uani 1 1 d . U . . .
C1 C 0.8886(4) 0.6865(4) 0.7176(4) 0.0120(7) Uani 1 1 d . U . . .
C18 C 0.7863(4) 0.5988(4) 0.9977(4) 0.0148(8) Uani 1 1 d . U . . .
H18 H 0.785242 0.525528 1.050042 0.018 Uiso 1 1 calc R . . . .
C12 C 0.8451(4) 0.6992(4) 0.8179(4) 0.0120(7) Uani 1 1 d . U . . .
C13 C 0.9094(4) 0.7668(4) 0.8524(4) 0.0126(8) Uani 1 1 d . U . . .
H13A H 0.984819 0.731437 0.864377 0.015 Uiso 1 1 calc R . . . .
H13B H 0.914540 0.838909 0.800694 0.015 Uiso 1 1 calc R . . . .
C21 C 0.7389(4) 0.8329(4) 0.9290(4) 0.0171(8) Uani 1 1 d . U . . .
H21A H 0.739760 0.905161 0.876821 0.021 Uiso 1 1 calc R . . . .
H21B H 0.704880 0.841725 0.988845 0.021 Uiso 1 1 calc R . . . .
C19 C 0.8536(4) 0.6673(4) 1.0263(4) 0.0165(8) Uani 1 1 d . U . . .
H19A H 0.929398 0.632417 1.036787 0.020 Uiso 1 1 calc R . . . .
H19B H 0.820853 0.674200 1.087280 0.020 Uiso 1 1 calc R . . . .
C43 C 0.5330(4) 0.6747(5) 0.6628(4) 0.0227(9) Uani 1 1 d . U . . .
H43A H 0.551272 0.669907 0.598545 0.027 Uiso 1 1 calc R . . . .
H43B H 0.561940 0.739738 0.662307 0.027 Uiso 1 1 calc R . . . .
C23 C 0.7339(4) 0.2382(4) 0.9936(4) 0.0154(7) Uani 1 1 d . U . . .
C25 C 0.8325(4) 0.2741(4) 1.0203(4) 0.0171(9) Uani 1 1 d . U . . .
H25A H 0.848348 0.344701 0.971815 0.026 Uiso 1 1 calc GR . . . .
H25B H 0.896142 0.221535 1.022363 0.026 Uiso 1 1 calc GR . . . .
H25C H 0.816673 0.279371 1.083834 0.026 Uiso 1 1 calc GR . . . .
C8 C 0.7515(5) 0.8796(4) 0.4883(4) 0.0198(9) Uani 1 1 d . U . . .
H8 H 0.703448 0.873799 0.446065 0.024 Uiso 1 1 calc R . . . .
C6 C 0.8551(4) 0.7929(4) 0.6315(4) 0.0141(7) Uani 1 1 d . U . . .
C31 C 0.5255(5) 0.0736(5) 0.8778(4) 0.0218(9) Uani 1 1 d . U . . .
H31 H 0.517328 -0.001273 0.901170 0.026 Uiso 1 1 calc R . . . .
C11 C 0.8891(4) 0.8941(4) 0.6138(4) 0.0168(8) Uani 1 1 d . U . . .
H11 H 0.935796 0.900488 0.656869 0.020 Uiso 1 1 calc R . . . .
C24 C 0.6331(4) 0.3066(4) 1.0169(4) 0.0168(10) Uani 1 1 d . U . . .
H24A H 0.622720 0.287877 1.086929 0.025 Uiso 1 1 calc GR . . . .
H24B H 0.568085 0.292505 0.993865 0.025 Uiso 1 1 calc GR . . . .
H24C H 0.644275 0.383144 0.984758 0.025 Uiso 1 1 calc GR . . . .
C14 C 0.8393(4) 0.5886(4) 0.9026(4) 0.0128(8) Uani 1 1 d . U . . .
H14A H 0.796323 0.543295 0.884542 0.015 Uiso 1 1 calc R . . . .
H14B H 0.914315 0.551770 0.913433 0.015 Uiso 1 1 calc R . . . .
C7 C 0.7853(4) 0.7893(5) 0.5664(4) 0.0165(8) Uani 1 1 d . U . . .
H7 H 0.760081 0.722349 0.576062 0.020 Uiso 1 1 calc R . . . .
C20 C 0.8553(4) 0.7799(4) 0.9448(4) 0.0159(8) Uani 1 1 d . U . . .
H20 H 0.898573 0.825366 0.963357 0.019 Uiso 1 1 calc R . . . .
C17 C 0.6704(4) 0.6520(4) 0.9829(4) 0.0162(8) Uani 1 1 d . U . . .
H17A H 0.636671 0.659555 1.043369 0.019 Uiso 1 1 calc R . . . .
H17B H 0.626029 0.606799 0.966128 0.019 Uiso 1 1 calc R . . . .
C15 C 0.7257(4) 0.7526(4) 0.8077(4) 0.0130(8) Uani 1 1 d . U . . .
H15A H 0.725138 0.825071 0.755760 0.016 Uiso 1 1 calc R . . . .
H15B H 0.681794 0.709106 0.788331 0.016 Uiso 1 1 calc R . . . .
C16 C 0.6722(4) 0.7631(4) 0.9014(4) 0.0160(8) Uani 1 1 d . U . . .
H16 H 0.595559 0.798071 0.890965 0.019 Uiso 1 1 calc R . . . .
C32 C 0.6191(5) 0.1073(5) 0.8963(4) 0.0185(9) Uani 1 1 d . U . . .
H32 H 0.673199 0.055397 0.932826 0.022 Uiso 1 1 calc R . . . .
C30 C 0.4442(5) 0.1468(5) 0.8261(4) 0.0219(9) Uani 1 1 d . U . . .
H30 H 0.380069 0.122611 0.815395 0.026 Uiso 1 1 calc R . . . .
C35 C 0.8936(4) 0.0986(4) 0.8884(4) 0.0172(8) Uani 1 1 d . U . . .
H35A H 0.914549 0.092689 0.951911 0.021 Uiso 1 1 calc R . . . .
H35B H 0.836297 0.049623 0.899956 0.021 Uiso 1 1 calc R . . . .
C34 C 0.9428(4) 0.2870(5) 0.8150(4) 0.0172(8) Uani 1 1 d . U . . .
H34A H 0.917631 0.363080 0.777484 0.021 Uiso 1 1 calc R . . . .
H34B H 0.962556 0.282520 0.878461 0.021 Uiso 1 1 calc R . . . .
C48 C 0.6426(5) 0.5294(6) 0.4626(4) 0.0274(9) Uani 1 1 d . U . . .
H48A H 0.575409 0.579954 0.446117 0.033 Uiso 1 1 calc R . . . .
H48B H 0.645720 0.478784 0.428910 0.033 Uiso 1 1 calc R . . . .
C2 C 1.0193(4) 0.6584(4) 0.7009(4) 0.0144(7) Uani 1 1 d . U . . .
C47 C 0.6424(5) 0.4696(5) 0.5686(4) 0.0237(9) Uani 1 1 d . U . . .
H47A H 0.570155 0.482888 0.600502 0.028 Uiso 1 1 calc R . . . .
H47B H 0.658148 0.391279 0.583732 0.028 Uiso 1 1 calc R . . . .
C37 C 1.0429(4) 0.2530(4) 0.7623(4) 0.0186(8) Uani 1 1 d . U . . .
H37 H 1.101338 0.300775 0.754573 0.022 Uiso 1 1 calc R . . . .
C28 C 0.5523(5) 0.2888(5) 0.8077(4) 0.0180(8) Uani 1 1 d . U . . .
H28 H 0.561193 0.363634 0.781479 0.022 Uiso 1 1 calc R . . . .
C38 C 1.0147(5) 0.2637(4) 0.6609(4) 0.0192(9) Uani 1 1 d . U . . .
H38A H 0.989978 0.339588 0.622442 0.023 Uiso 1 1 calc R . . . .
H38B H 1.080492 0.241081 0.626188 0.023 Uiso 1 1 calc R . . . .
C46 C 0.5010(4) 0.5525(5) 0.8222(4) 0.0192(9) Uani 1 1 d . U . . .
H46A H 0.506384 0.596948 0.860295 0.023 Uiso 1 1 calc R . . . .
H46B H 0.512443 0.475341 0.864313 0.023 Uiso 1 1 calc R . . . .
C49 C 0.7448(5) 0.5914(5) 0.4325(4) 0.0264(9) Uani 1 1 d . U . . .
H49A H 0.786457 0.581763 0.375503 0.032 Uiso 1 1 calc R . . . .
H49B H 0.725132 0.669224 0.418098 0.032 Uiso 1 1 calc R . . . .
C39 C 0.9235(5) 0.1918(4) 0.6736(4) 0.0188(8) Uani 1 1 d . U . . .
H39 H 0.903610 0.197911 0.608981 0.023 Uiso 1 1 calc R . . . .
C36 C 0.8218(4) 0.2248(4) 0.7301(4) 0.0173(8) Uani 1 1 d . U . . .
H36A H 0.763752 0.177846 0.737464 0.021 Uiso 1 1 calc R . . . .
H36B H 0.793453 0.299870 0.692443 0.021 Uiso 1 1 calc R . . . .
C9 C 0.7883(5) 0.9806(5) 0.4712(4) 0.0219(9) Uani 1 1 d . U . . .
H9 H 0.766466 1.042978 0.417307 0.026 Uiso 1 1 calc R . . . .
C26 C 0.7212(4) 0.1206(4) 1.0644(4) 0.0179(10) Uani 1 1 d . U . . .
H26A H 0.777552 0.071649 1.046695 0.027 Uiso 1 1 calc GR . . . .
H26B H 0.648469 0.101678 1.060693 0.027 Uiso 1 1 calc GR . . . .
H26C H 0.729381 0.114353 1.130444 0.027 Uiso 1 1 calc GR . . . .
C29 C 0.4574(5) 0.2552(5) 0.7904(4) 0.0214(9) Uani 1 1 d . U . . .
H29 H 0.402536 0.306577 0.754349 0.026 Uiso 1 1 calc R . . . .
C45 C 0.3911(5) 0.5788(5) 0.7773(4) 0.0245(9) Uani 1 1 d . U . . .
H45A H 0.331080 0.593814 0.821654 0.029 Uiso 1 1 calc R . . . .
H45B H 0.373785 0.519140 0.760352 0.029 Uiso 1 1 calc R . . . .
C41 C 0.9939(5) 0.0641(5) 0.8326(4) 0.0196(8) Uani 1 1 d . U . . .
H41 H 1.020342 -0.012542 0.870245 0.024 Uiso 1 1 calc R . . . .
C33 C 0.8468(4) 0.2165(4) 0.8314(4) 0.0156(7) Uani 1 1 d . U . . .
C22 C 0.7365(4) 0.2614(4) 0.8799(4) 0.0142(7) Uani 1 1 d . U . . .
C4 C 1.0383(4) 0.6308(4) 0.6095(4) 0.0154(9) Uani 1 1 d . U . . .
H4A H 0.999908 0.568098 0.619482 0.023 Uiso 1 1 calc GR . . . .
H4B H 1.116891 0.614372 0.596544 0.023 Uiso 1 1 calc GR . . . .
H4C H 1.010038 0.692454 0.554294 0.023 Uiso 1 1 calc GR . . . .
C3 C 1.0939(4) 0.7473(4) 0.6843(4) 0.0172(10) Uani 1 1 d . U . . .
H3A H 1.085164 0.803221 0.619770 0.026 Uiso 1 1 calc GR . . . .
H3B H 1.170459 0.716118 0.689229 0.026 Uiso 1 1 calc GR . . . .
H3C H 1.073692 0.779184 0.733190 0.026 Uiso 1 1 calc GR . . . .
C40 C 0.9636(5) 0.0739(4) 0.7336(4) 0.0200(9) Uani 1 1 d . U . . .
H40A H 0.905169 0.027002 0.742046 0.024 Uiso 1 1 calc R . . . .
H40B H 1.028371 0.049619 0.698914 0.024 Uiso 1 1 calc R . . . .
C27 C 0.6343(4) 0.2175(4) 0.8615(4) 0.0157(8) Uani 1 1 d . U . . .
C10 C 0.8565(5) 0.9856(5) 0.5350(4) 0.0204(9) Uani 1 1 d . U . . .
H10 H 0.881847 1.052544 0.525166 0.024 Uiso 1 1 calc R . . . .
C42 C 1.0858(4) 0.1354(4) 0.8193(4) 0.0190(9) Uani 1 1 d . U . . .
H42A H 1.150744 0.113277 0.783388 0.023 Uiso 1 1 calc R . . . .
H42B H 1.107528 0.128020 0.883014 0.023 Uiso 1 1 calc R . . . .
C5 C 1.0626(4) 0.5576(4) 0.7836(4) 0.0166(9) Uani 1 1 d . U . . .
H5A H 1.064052 0.574579 0.841168 0.025 Uiso 1 1 calc GR . . . .
H5B H 1.136851 0.533158 0.764597 0.025 Uiso 1 1 calc GR . . . .
H5C H 1.014539 0.500513 0.797956 0.025 Uiso 1 1 calc GR . . . .
C50 C 0.8081(5) 0.5400(5) 0.5204(4) 0.0212(9) Uani 1 1 d . U . . .
H50A H 0.856066 0.476105 0.517603 0.025 Uiso 1 1 calc R . . . .
H50B H 0.854016 0.591482 0.526081 0.025 Uiso 1 1 calc R . . . .
C44 C 0.4094(5) 0.6799(5) 0.6866(4) 0.0297(10) Uani 1 1 d . U . . .
H44A H 0.370981 0.679621 0.632488 0.036 Uiso 1 1 calc R . . . .
H44B H 0.382175 0.745864 0.699363 0.036 Uiso 1 1 calc R . . . .
C1S C 0.4065(10) 0.9674(8) 0.3432(7) 0.0568(10) Uani 0.829(4) 1 d . U P A 1
H1SA H 0.345260 1.007086 0.368318 0.068 Uiso 0.829(4) 1 calc R . P A 1
H1SB H 0.383389 0.960168 0.285280 0.068 Uiso 0.829(4) 1 calc R . P A 1
Cl4S Cl 0.3687(14) 0.8096(11) 0.4500(9) 0.0625(13) Uani 0.171(4) 1 d . U P A 2
C2S C 0.386(5) 0.917(4) 0.359(4) 0.0602(11) Uani 0.171(4) 1 d . U P A 2
H2SA H 0.314940 0.961081 0.348802 0.072 Uiso 0.171(4) 1 calc R . P A 2
H2SB H 0.405281 0.896077 0.302153 0.072 Uiso 0.171(4) 1 calc R . P A 2
Cl3S Cl 0.4843(13) 0.9993(12) 0.3583(10) 0.0564(11) Uani 0.171(4) 1 d . U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 O1 1.842(4) . ?
Mg1 O3 2.060(4) . ?
Mg1 O4 2.063(4) . ?
Mg1 O2 1.831(4) . ?
Cl1S C1S 1.794(12) . ?
Cl2S C1S 1.763(10) . ?
O1 C1 1.377(6) . ?
O3 C43 1.449(7) . ?
O3 C46 1.458(6) . ?
O4 C47 1.438(6) . ?
O4 C50 1.449(6) . ?
O2 C22 1.399(6) . ?
C1 C12 1.604(7) . ?
C1 C6 1.564(7) . ?
C1 C2 1.619(7) . ?
C18 C19 1.529(7) . ?
C18 C14 1.549(7) . ?
C18 C17 1.513(7) . ?
C12 C13 1.548(7) . ?
C12 C14 1.551(7) . ?
C12 C15 1.548(7) . ?
C13 C20 1.531(7) . ?
C21 C20 1.518(8) . ?
C21 C16 1.529(7) . ?
C19 C20 1.544(7) . ?
C43 C44 1.525(8) . ?
C23 C25 1.519(7) . ?
C23 C24 1.536(7) . ?
C23 C26 1.552(7) . ?
C23 C22 1.611(7) . ?
C8 C7 1.383(8) . ?
C8 C9 1.418(8) . ?
C6 C11 1.403(7) . ?
C6 C7 1.398(8) . ?
C31 C32 1.393(8) . ?
C31 C30 1.382(9) . ?
C11 C10 1.394(8) . ?
C17 C16 1.531(7) . ?
C15 C16 1.533(7) . ?
C32 C27 1.408(8) . ?
C30 C29 1.379(8) . ?
C35 C41 1.533(7) . ?
C35 C33 1.556(8) . ?
C34 C37 1.503(7) . ?
C34 C33 1.560(7) . ?
C48 C47 1.483(8) . ?
C48 C49 1.537(7) . ?
C2 C4 1.541(7) . ?
C2 C3 1.542(7) . ?
C2 C5 1.530(7) . ?
C37 C38 1.553(8) . ?
C37 C42 1.539(7) . ?
C28 C29 1.400(8) . ?
C28 C27 1.392(8) . ?
C38 C39 1.534(7) . ?
C46 C45 1.524(8) . ?
C49 C50 1.492(8) . ?
C39 C36 1.545(7) . ?
C39 C40 1.544(8) . ?
C36 C33 1.548(8) . ?
C9 C10 1.375(8) . ?
C45 C44 1.534(8) . ?
C41 C40 1.530(8) . ?
C41 C42 1.534(7) . ?
C33 C22 1.624(7) . ?
C22 C27 1.561(7) . ?
Cl4S C2S 1.58(5) . ?
C2S Cl3S 1.75(6) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mg1 O3 112.07(18) . . ?
O1 Mg1 O4 100.59(17) . . ?
O3 Mg1 O4 90.53(14) . . ?
O2 Mg1 O1 131.21(15) . . ?
O2 Mg1 O3 102.53(17) . . ?
O2 Mg1 O4 112.71(19) . . ?
C1 O1 Mg1 158.1(3) . . ?
C43 O3 Mg1 126.8(3) . . ?
C43 O3 C46 108.0(4) . . ?
C46 O3 Mg1 124.4(3) . . ?
C47 O4 Mg1 127.7(3) . . ?
C47 O4 C50 105.3(4) . . ?
C50 O4 Mg1 126.8(3) . . ?
C22 O2 Mg1 160.8(3) . . ?
O1 C1 C12 108.2(4) . . ?
O1 C1 C6 108.6(4) . . ?
O1 C1 C2 106.4(4) . . ?
C12 C1 C2 117.0(4) . . ?
C6 C1 C12 109.5(4) . . ?
C6 C1 C2 106.9(4) . . ?
C19 C18 C14 109.0(4) . . ?
C17 C18 C19 109.6(4) . . ?
C17 C18 C14 109.6(4) . . ?
C13 C12 C1 117.3(4) . . ?
C13 C12 C14 106.2(4) . . ?
C14 C12 C1 112.0(4) . . ?
C15 C12 C1 107.7(4) . . ?
C15 C12 C13 107.3(4) . . ?
C15 C12 C14 105.8(4) . . ?
C20 C13 C12 112.3(4) . . ?
C20 C21 C16 109.6(4) . . ?
C18 C19 C20 109.0(4) . . ?
O3 C43 C44 106.1(4) . . ?
C25 C23 C24 106.3(4) . . ?
C25 C23 C26 107.6(4) . . ?
C25 C23 C22 113.0(4) . . ?
C24 C23 C26 105.8(4) . . ?
C24 C23 C22 106.7(4) . . ?
C26 C23 C22 116.7(4) . . ?
C7 C8 C9 120.3(5) . . ?
C11 C6 C1 125.1(5) . . ?
C7 C6 C1 118.7(5) . . ?
C7 C6 C11 116.2(5) . . ?
C30 C31 C32 121.3(6) . . ?
C10 C11 C6 121.9(5) . . ?
C18 C14 C12 112.7(4) . . ?
C8 C7 C6 122.5(5) . . ?
C13 C20 C19 108.6(4) . . ?
C21 C20 C13 110.4(4) . . ?
C21 C20 C19 109.6(4) . . ?
C18 C17 C16 109.4(4) . . ?
C16 C15 C12 112.7(4) . . ?
C21 C16 C17 109.4(4) . . ?
C21 C16 C15 108.5(4) . . ?
C17 C16 C15 110.3(4) . . ?
C31 C32 C27 120.7(6) . . ?
C29 C30 C31 119.3(5) . . ?
C41 C35 C33 111.2(4) . . ?
C37 C34 C33 113.0(5) . . ?
C47 C48 C49 106.4(5) . . ?
C4 C2 C1 107.2(4) . . ?
C4 C2 C3 106.0(4) . . ?
C3 C2 C1 117.6(4) . . ?
C5 C2 C1 111.6(4) . . ?
C5 C2 C4 106.1(4) . . ?
C5 C2 C3 107.6(4) . . ?
O4 C47 C48 106.4(4) . . ?
C34 C37 C38 109.8(5) . . ?
C34 C37 C42 110.6(4) . . ?
C42 C37 C38 109.1(4) . . ?
C27 C28 C29 122.9(5) . . ?
C39 C38 C37 108.7(4) . . ?
O3 C46 C45 102.8(4) . . ?
C50 C49 C48 102.1(5) . . ?
C38 C39 C36 110.1(4) . . ?
C38 C39 C40 109.2(5) . . ?
C40 C39 C36 107.4(4) . . ?
C39 C36 C33 112.7(5) . . ?
C10 C9 C8 117.9(5) . . ?
C30 C29 C28 119.3(6) . . ?
C46 C45 C44 102.8(5) . . ?
C35 C41 C42 109.9(5) . . ?
C40 C41 C35 110.2(5) . . ?
C40 C41 C42 109.4(4) . . ?
C35 C33 C34 105.7(4) . . ?
C35 C33 C22 116.4(4) . . ?
C34 C33 C22 111.8(4) . . ?
C36 C33 C35 108.1(4) . . ?
C36 C33 C34 106.4(4) . . ?
C36 C33 C22 107.9(4) . . ?
O2 C22 C23 106.3(4) . . ?
O2 C22 C33 106.3(4) . . ?
O2 C22 C27 108.3(4) . . ?
C23 C22 C33 117.0(4) . . ?
C27 C22 C23 108.6(4) . . ?
C27 C22 C33 110.0(4) . . ?
C41 C40 C39 110.2(5) . . ?
C32 C27 C22 123.6(5) . . ?
C28 C27 C32 116.5(5) . . ?
C28 C27 C22 119.9(5) . . ?
C9 C10 C11 121.2(5) . . ?
C41 C42 C37 108.2(5) . . ?
O4 C50 C49 105.4(5) . . ?
C43 C44 C45 105.2(5) . . ?
Cl2S C1S Cl1S 110.0(7) . . ?
Cl4S C2S Cl3S 120(3) . . ?

_olex2_exptl_crystal_mounting_method 
'mounted on a MicroMount (MiTeGen) with paratone oil (Parabar 10312, Hampton Research)'
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.577(2)
2 0.423(2)

####################################################################### 
# 
# 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_sg799
_database_code_depnum_ccdc_archive 'CCDC 2201953'
loop_
_audit_author_name
_audit_author_address
'Cassandra L. Ward'
;Lumigen Instrument Center,  Wayne State University
United States of America
;
_audit_update_record             
;
2022-09-10 deposited with the CCDC.	2023-04-20 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT420_sg799               
;
PROBLEM: D-H Bond Without Acceptor  O1       --H1       .     Please Check 
RESPONSE: This hydrogen was found in the difference Fourier maps. It is
coordinating to the phenyl center, 3.1 Ang away, which is not part of the
normal criteria for this alert.
;
# end Validation Reply Form
_audit_creation_date             2022-04-12
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.12.09 svn.r5202d8cf for OlexSys, GUI svn.r6439)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C21 H30 O'
_chemical_formula_sum            'C21 H30 O'
_chemical_formula_weight         298.45
_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'
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      orthorhombic
_space_group_IT_number           33
_space_group_name_H-M_alt        'P n a 21'
_space_group_name_Hall           'P 2c -2n'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z+1/2'
'x+1/2, -y+1/2, z'
'-x+1/2, y+1/2, z+1/2'

_cell_length_a                   9.3463(5)
_cell_length_b                   13.8584(7)
_cell_length_c                   12.5331(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1623.35(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    2697
_cell_measurement_temperature    100.10
_cell_measurement_theta_max      26.37
_cell_measurement_theta_min      2.19
_shelx_estimated_absorpt_T_max   0.991
_shelx_estimated_absorpt_T_min   0.989
_exptl_absorpt_coefficient_mu    0.072
_exptl_absorpt_correction_T_max  0.9914
_exptl_absorpt_correction_T_min  0.9893
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.221
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             656
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.15
_exptl_crystal_size_min          0.12
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1484
_diffrn_reflns_av_unetI/netI     0.0672
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_number            25270
_diffrn_reflns_point_group_measured_fraction_full 0.979
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.371
_diffrn_reflns_theta_min         2.191
_diffrn_ambient_temperature      100.10
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device       'κ-geometry diffractometer'
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       ?
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_reflns_Friedel_coverage         0.837
_reflns_Friedel_fraction_full    0.956
_reflns_Friedel_fraction_max     0.919
_reflns_number_gt                2697
_reflns_number_total             3189
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.189
_refine_diff_density_min         -0.227
_refine_diff_density_rms         0.051
_refine_ls_abs_structure_details 
;
 Flack x determined using 971 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.5(10)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.059
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     205
_refine_ls_number_reflns         3189
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0728
_refine_ls_R_factor_gt           0.0604
_refine_ls_restrained_S_all      1.059
_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)+(0.0313P)²+0.6614P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0933
_refine_ls_wR_factor_ref         0.0976
_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) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C8(H8), C11(H11), C13(H13)
2.b Secondary CH2 refined with riding coordinates:
 C21(H21A,H21B), C9(H9A,H9B), C7(H7A,H7B), C10(H10A,H10B), C14(H14A,H14B),
 C12(H12A,H12B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C1(H1A), C16(H16), C2(H2), C15(H15)
2.d Idealised Me refined as rotating group:
 C19(H19A,H19B,H19C), C20(H20A,H20B,H20C), C18(H18A,H18B,H18C)
;
_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
O1 O 0.4968(2) 0.51780(16) 0.58157(17) 0.0167(5) Uani 1 1 d . . . . .
H1 H 0.476(4) 0.560(3) 0.626(3) 0.020 Uiso 1 1 d . U . . .
C3 C 0.3828(3) 0.3956(2) 0.3349(2) 0.0158(7) Uani 1 1 d . . . . .
H3 H 0.292216 0.422025 0.316680 0.019 Uiso 1 1 calc R U . . .
C21 C 0.1151(3) 0.5126(2) 0.4710(2) 0.0159(7) Uani 1 1 d . . . . .
H21A H 0.112378 0.582789 0.456238 0.019 Uiso 1 1 calc R U . . .
H21B H 0.126277 0.478529 0.402125 0.019 Uiso 1 1 calc R U . . .
C4 C 0.4567(3) 0.4325(2) 0.4228(2) 0.0142(6) Uani 1 1 d . . . . .
C9 C -0.0242(3) 0.3736(2) 0.5465(2) 0.0180(7) Uani 1 1 d . . . . .
H9A H -0.012151 0.337132 0.479177 0.022 Uiso 1 1 calc R U . . .
H9B H -0.115948 0.353933 0.579448 0.022 Uiso 1 1 calc R U . . .
C1 C 0.5715(3) 0.2834(2) 0.2965(2) 0.0181(7) Uani 1 1 d . . . . .
H1A H 0.609793 0.232619 0.254309 0.022 Uiso 1 1 calc R U . . .
C16 C 0.5906(3) 0.3930(2) 0.4443(3) 0.0165(7) Uani 1 1 d . . . . .
H16 H 0.643909 0.416378 0.503426 0.020 Uiso 1 1 calc R U . . .
C5 C 0.3986(3) 0.5148(2) 0.4930(2) 0.0148(6) Uani 1 1 d . . . . .
C7 C 0.2414(3) 0.3807(2) 0.5702(3) 0.0167(7) Uani 1 1 d . . . . .
H7A H 0.255455 0.342957 0.503960 0.020 Uiso 1 1 calc R U . . .
H7B H 0.321344 0.365422 0.619230 0.020 Uiso 1 1 calc R U . . .
C8 C 0.0996(3) 0.3508(2) 0.6224(2) 0.0174(7) Uani 1 1 d . . . . .
H8 H 0.101256 0.279995 0.637518 0.021 Uiso 1 1 calc R U . . .
C2 C 0.4385(3) 0.3215(2) 0.2738(2) 0.0177(7) Uani 1 1 d . . . . .
H2 H 0.384800 0.296589 0.215676 0.021 Uiso 1 1 calc R U . . .
C15 C 0.6479(3) 0.3201(2) 0.3815(2) 0.0181(7) Uani 1 1 d . . . . .
H15 H 0.740396 0.295324 0.397079 0.022 Uiso 1 1 calc R U . . .
C10 C 0.0786(4) 0.4060(2) 0.7267(3) 0.0198(7) Uani 1 1 d . . . . .
H10A H 0.157567 0.391083 0.776691 0.024 Uiso 1 1 calc R U . . .
H10B H -0.012699 0.386616 0.760535 0.024 Uiso 1 1 calc R U . . .
C6 C 0.2447(3) 0.4899(2) 0.5432(2) 0.0142(7) Uani 1 1 d . . . . .
C14 C 0.2191(4) 0.5430(2) 0.6503(2) 0.0172(7) Uani 1 1 d . . . . .
H14A H 0.298386 0.527888 0.699962 0.021 Uiso 1 1 calc R U . . .
H14B H 0.219430 0.613487 0.637611 0.021 Uiso 1 1 calc R U . . .
C11 C -0.0260(3) 0.4819(2) 0.5233(2) 0.0182(7) Uani 1 1 d . . . . .
H11 H -0.106937 0.496693 0.473655 0.022 Uiso 1 1 calc R U . . .
C13 C 0.0766(4) 0.5140(2) 0.7021(3) 0.0201(7) Uani 1 1 d . . . . .
H13 H 0.064091 0.550794 0.770125 0.024 Uiso 1 1 calc R U . . .
C17 C 0.4191(3) 0.6139(2) 0.4293(3) 0.0167(7) Uani 1 1 d . . . . .
C12 C -0.0471(3) 0.5377(2) 0.6269(3) 0.0199(7) Uani 1 1 d . . . . .
H12A H -0.139137 0.519189 0.660335 0.024 Uiso 1 1 calc R U . . .
H12B H -0.049334 0.607832 0.612217 0.024 Uiso 1 1 calc R U . . .
C19 C 0.3482(4) 0.6174(2) 0.3185(2) 0.0201(7) Uani 1 1 d . . . . .
H19A H 0.396070 0.571528 0.270878 0.030 Uiso 1 1 calc R U . . .
H19B H 0.356579 0.682667 0.289178 0.030 Uiso 1 1 calc R U . . .
H19C H 0.246899 0.600123 0.325007 0.030 Uiso 1 1 calc R U . . .
C20 C 0.5799(4) 0.6288(2) 0.4093(3) 0.0236(8) Uani 1 1 d . . . . .
H20A H 0.630191 0.632878 0.477790 0.035 Uiso 1 1 calc R U . . .
H20B H 0.594473 0.688790 0.369288 0.035 Uiso 1 1 calc R U . . .
H20C H 0.617578 0.574373 0.368104 0.035 Uiso 1 1 calc R U . . .
C18 C 0.3671(4) 0.7018(2) 0.4926(3) 0.0224(7) Uani 1 1 d . . . . .
H18A H 0.262619 0.699882 0.498509 0.034 Uiso 1 1 calc R U . . .
H18B H 0.396103 0.760966 0.455689 0.034 Uiso 1 1 calc R U . . .
H18C H 0.409485 0.700692 0.564147 0.034 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 H1 0.84(4) . ?
O1 C5 1.440(4) . ?
C3 H3 0.9500 . ?
C3 C4 1.397(4) . ?
C3 C2 1.383(5) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C21 C6 1.544(4) . ?
C21 C11 1.533(4) . ?
C4 C16 1.392(4) . ?
C4 C5 1.539(4) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C8 1.530(4) . ?
C9 C11 1.530(4) . ?
C1 H1A 0.9500 . ?
C1 C2 1.380(5) . ?
C1 C15 1.379(4) . ?
C16 H16 0.9500 . ?
C16 C15 1.389(4) . ?
C5 C6 1.607(4) . ?
C5 C17 1.600(4) . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.535(4) . ?
C7 C6 1.551(4) . ?
C8 H8 1.0000 . ?
C8 C10 1.527(5) . ?
C2 H2 0.9500 . ?
C15 H15 0.9500 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C13 1.529(5) . ?
C6 C14 1.550(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C13 1.535(5) . ?
C11 H11 1.0000 . ?
C11 C12 1.525(5) . ?
C13 H13 1.0000 . ?
C13 C12 1.527(5) . ?
C17 C19 1.539(5) . ?
C17 C20 1.538(5) . ?
C17 C18 1.532(4) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?

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
C5 O1 H1 113(2) . . ?
C4 C3 H3 119.3 . . ?
C2 C3 H3 119.3 . . ?
C2 C3 C4 121.5(3) . . ?
H21A C21 H21B 108.0 . . ?
C6 C21 H21A 109.3 . . ?
C6 C21 H21B 109.3 . . ?
C11 C21 H21A 109.3 . . ?
C11 C21 H21B 109.3 . . ?
C11 C21 C6 111.6(2) . . ?
C3 C4 C5 123.2(3) . . ?
C16 C4 C3 116.9(3) . . ?
C16 C4 C5 119.8(3) . . ?
H9A C9 H9B 108.3 . . ?
C8 C9 H9A 109.8 . . ?
C8 C9 H9B 109.8 . . ?
C11 C9 H9A 109.8 . . ?
C11 C9 H9B 109.8 . . ?
C11 C9 C8 109.2(3) . . ?
C2 C1 H1A 120.5 . . ?
C15 C1 H1A 120.5 . . ?
C15 C1 C2 119.0(3) . . ?
C4 C16 H16 119.2 . . ?
C15 C16 C4 121.6(3) . . ?
C15 C16 H16 119.2 . . ?
O1 C5 C4 103.7(2) . . ?
O1 C5 C6 106.0(2) . . ?
O1 C5 C17 106.5(2) . . ?
C4 C5 C6 112.4(2) . . ?
C4 C5 C17 108.0(2) . . ?
C17 C5 C6 119.1(2) . . ?
H7A C7 H7B 107.9 . . ?
C8 C7 H7A 109.2 . . ?
C8 C7 H7B 109.2 . . ?
C8 C7 C6 111.9(3) . . ?
C6 C7 H7A 109.2 . . ?
C6 C7 H7B 109.2 . . ?
C9 C8 C7 109.4(3) . . ?
C9 C8 H8 109.4 . . ?
C7 C8 H8 109.4 . . ?
C10 C8 C9 109.4(3) . . ?
C10 C8 C7 109.9(3) . . ?
C10 C8 H8 109.4 . . ?
C3 C2 H2 119.7 . . ?
C1 C2 C3 120.6(3) . . ?
C1 C2 H2 119.7 . . ?
C1 C15 C16 120.4(3) . . ?
C1 C15 H15 119.8 . . ?
C16 C15 H15 119.8 . . ?
C8 C10 H10A 110.0 . . ?
C8 C10 H10B 110.0 . . ?
C8 C10 C13 108.6(3) . . ?
H10A C10 H10B 108.3 . . ?
C13 C10 H10A 110.0 . . ?
C13 C10 H10B 110.0 . . ?
C21 C6 C5 115.4(2) . . ?
C21 C6 C7 108.2(2) . . ?
C21 C6 C14 106.8(2) . . ?
C7 C6 C5 108.2(2) . . ?
C14 C6 C5 112.0(2) . . ?
C14 C6 C7 105.7(2) . . ?
C6 C14 H14A 109.2 . . ?
C6 C14 H14B 109.2 . . ?
H14A C14 H14B 107.9 . . ?
C13 C14 C6 112.1(3) . . ?
C13 C14 H14A 109.2 . . ?
C13 C14 H14B 109.2 . . ?
C21 C11 H11 109.2 . . ?
C9 C11 C21 110.1(3) . . ?
C9 C11 H11 109.2 . . ?
C12 C11 C21 109.5(3) . . ?
C12 C11 C9 109.7(3) . . ?
C12 C11 H11 109.2 . . ?
C10 C13 C14 109.3(3) . . ?
C10 C13 H13 109.2 . . ?
C14 C13 H13 109.2 . . ?
C12 C13 C10 110.1(3) . . ?
C12 C13 C14 109.9(3) . . ?
C12 C13 H13 109.2 . . ?
C19 C17 C5 115.2(3) . . ?
C20 C17 C5 108.3(2) . . ?
C20 C17 C19 105.6(3) . . ?
C18 C17 C5 112.7(3) . . ?
C18 C17 C19 107.8(3) . . ?
C18 C17 C20 106.7(3) . . ?
C11 C12 C13 108.6(3) . . ?
C11 C12 H12A 110.0 . . ?
C11 C12 H12B 110.0 . . ?
C13 C12 H12A 110.0 . . ?
C13 C12 H12B 110.0 . . ?
H12A C12 H12B 108.3 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?

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
O1 C5 C6 C21 162.2(2) . . . . ?
O1 C5 C6 C7 -76.5(3) . . . . ?
O1 C5 C6 C14 39.7(3) . . . . ?
O1 C5 C17 C19 167.6(3) . . . . ?
O1 C5 C17 C20 49.7(3) . . . . ?
O1 C5 C17 C18 -68.1(3) . . . . ?
C3 C4 C16 C15 -0.1(4) . . . . ?
C3 C4 C5 O1 171.0(3) . . . . ?
C3 C4 C5 C6 57.0(4) . . . . ?
C3 C4 C5 C17 -76.3(3) . . . . ?
C21 C6 C14 C13 56.6(3) . . . . ?
C21 C11 C12 C13 -60.8(3) . . . . ?
C4 C3 C2 C1 -1.7(5) . . . . ?
C4 C16 C15 C1 -1.3(4) . . . . ?
C4 C5 C6 C21 -85.2(3) . . . . ?
C4 C5 C6 C7 36.2(3) . . . . ?
C4 C5 C6 C14 152.3(3) . . . . ?
C4 C5 C17 C19 56.7(3) . . . . ?
C4 C5 C17 C20 -61.2(3) . . . . ?
C4 C5 C17 C18 -179.0(3) . . . . ?
C9 C8 C10 C13 -60.3(3) . . . . ?
C9 C11 C12 C13 60.1(3) . . . . ?
C16 C4 C5 O1 -10.5(4) . . . . ?
C16 C4 C5 C6 -124.5(3) . . . . ?
C16 C4 C5 C17 102.2(3) . . . . ?
C5 C4 C16 C15 -178.7(3) . . . . ?
C5 C6 C14 C13 -176.1(2) . . . . ?
C7 C8 C10 C13 59.8(3) . . . . ?
C7 C6 C14 C13 -58.5(3) . . . . ?
C8 C9 C11 C21 60.2(3) . . . . ?
C8 C9 C11 C12 -60.4(3) . . . . ?
C8 C7 C6 C21 -56.3(3) . . . . ?
C8 C7 C6 C5 178.0(2) . . . . ?
C8 C7 C6 C14 57.8(3) . . . . ?
C8 C10 C13 C14 -59.9(3) . . . . ?
C8 C10 C13 C12 60.9(3) . . . . ?
C2 C3 C4 C16 1.6(4) . . . . ?
C2 C3 C4 C5 -179.9(3) . . . . ?
C2 C1 C15 C16 1.2(4) . . . . ?
C15 C1 C2 C3 0.3(4) . . . . ?
C10 C13 C12 C11 -60.7(3) . . . . ?
C6 C21 C11 C9 -59.1(3) . . . . ?
C6 C21 C11 C12 61.6(3) . . . . ?
C6 C5 C17 C19 -72.9(4) . . . . ?
C6 C5 C17 C20 169.2(3) . . . . ?
C6 C5 C17 C18 51.4(4) . . . . ?
C6 C7 C8 C9 59.4(3) . . . . ?
C6 C7 C8 C10 -60.8(3) . . . . ?
C6 C14 C13 C10 61.6(3) . . . . ?
C6 C14 C13 C12 -59.4(3) . . . . ?
C14 C13 C12 C11 59.8(3) . . . . ?
C11 C21 C6 C5 177.2(2) . . . . ?
C11 C21 C6 C7 55.8(3) . . . . ?
C11 C21 C6 C14 -57.6(3) . . . . ?
C11 C9 C8 C7 -60.0(3) . . . . ?
C11 C9 C8 C10 60.5(3) . . . . ?
C17 C5 C6 C21 42.4(4) . . . . ?
C17 C5 C6 C7 163.8(3) . . . . ?
C17 C5 C6 C14 -80.1(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_sg_883_0m_clw
_database_code_depnum_ccdc_archive 'CCDC 2201954'
loop_
_audit_author_name
_audit_author_address
'Cassandra L. Ward'
;Lumigen Instrument Center,  Wayne State University
United States of America
;
_audit_update_record             
;
2022-09-10 deposited with the CCDC.	2023-04-20 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT340_sg_883_0m_clw       
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.01758 Ang.  
RESPONSE: This crystal was weakly diffracting, which led to the low bond
precision.
;
# end Validation Reply Form
_audit_creation_date             2020-11-19
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H78 Mg2 O4, 1.33[C4H10O]'
_chemical_formula_sum            'C57.32 H91.30 Mg2 O5.33'
_chemical_formula_weight         914.34
_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'
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'

_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           7
_space_group_name_H-M_alt        'P 1 c 1'
_space_group_name_Hall           'P -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'

_cell_length_a                   12.5905(10)
_cell_length_b                   10.4610(9)
_cell_length_c                   20.3664(17)
_cell_angle_alpha                90
_cell_angle_beta                 90.778(2)
_cell_angle_gamma                90
_cell_volume                     2682.2(4)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    7705
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      22.456
_cell_measurement_theta_min      2.188
_shelx_estimated_absorpt_T_max   0.979
_shelx_estimated_absorpt_T_min   0.962
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5738
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0865 before and 0.0760 after correction.
The Ratio of minimum to maximum transmission is 0.7700.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.132
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1004
_exptl_crystal_recrystallization_method 'slow evaporation in ether'
_exptl_crystal_size_max          0.43
_exptl_crystal_size_mid          0.34
_exptl_crystal_size_min          0.24
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1564
_diffrn_reflns_av_unetI/netI     0.1403
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_number            62305
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.508
_diffrn_reflns_theta_min         1.947
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_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_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.989
_reflns_Friedel_fraction_full    0.998
_reflns_Friedel_fraction_max     0.988
_reflns_number_gt                4058
_reflns_number_total             9936
_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 V8.40B (?, 2016)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.345
_refine_diff_density_min         -0.366
_refine_diff_density_rms         0.060
_refine_ls_abs_structure_details 
;
 Flack x determined using 1353 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.2(3)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.982
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     540
_refine_ls_number_reflns         9936
_refine_ls_number_restraints     495
_refine_ls_R_factor_all          0.2148
_refine_ls_R_factor_gt           0.0959
_refine_ls_restrained_S_all      1.021
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1634P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2430
_refine_ls_wR_factor_ref         0.3109
_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
 C53-C50 \\sim C54-C50
 with sigma of 0.005
 C51-C53 \\sim C54-C52
 with sigma of 0.005
 C52-C50 \\sim C51-C50 \\sim C47-C46 \\sim C48-C46 \\sim C52-C54 \\sim C53-C51
\\sim C49-C48
 with sigma of 0.005
 C23-C22 \\sim C24-C23 \\sim C25-C24 \\sim C26-C25 \\sim C27-C26 \\sim C27-C22
\\sim C5-C4 \\sim C6-C5 ~
 C7-C6 \\sim C8-C7 \\sim C9-C8 \\sim C9-C4
 with sigma of 0.005
 C39-C38 \\sim C40-C39 \\sim C41-C40 \\sim C45-C44 \\sim C44-C43 \\sim C43-C42
 with sigma of 0.005
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.005 and sigma
for terminal atoms of 0.002 within 2A
4. Others
 Sof(H52D)=Sof(H52E)=Sof(H51C)=Sof(H51D)=Sof(H51E)=Sof(C54)=Sof(H54A)=
 Sof(H54B)=Sof(H54C)=1-FVAR(1)
 Sof(H52A)=Sof(H52B)=Sof(H52C)=Sof(H51A)=Sof(H51B)=Sof(C53)=Sof(H53A)=
 Sof(H53B)=Sof(H53C)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C36(H36), C33(H33), C18(H18), C12(H12), C46(H46), C30(H30), C50(H50), C14(H14)
5.b Secondary CH2 refined with riding coordinates:
 C32(H32A,H32B), C38(H38A,H38B), C35(H35A,H35B), C34(H34A,H34B), C41(H41A,
 H41B), C13(H13A,H13B), C42(H42A,H42B), C19(H19A,H19B), C31(H31A,H31B),
 C11(H11A,H11B), C29(H29A,H29B), C37(H37A,H37B), C16(H16A,H16B), C17(H17A,H17B),
  C52(H52D,H52E), C43(H43A,H43B), C45(H45A,H45B), C48(H48A,H48B), C39(H39A,
 H39B), C44(H44A,H44B), C51(H51A,H51B), C15(H15A,H15B), C40(H40A,H40B)
5.c Me refined with riding coordinates:
 C52(H52A,H52B,H52C)
5.d Aromatic/amide H refined with riding coordinates:
 C23(H23), C24(H24), C25(H25), C26(H26), C27(H27), C5(H5), C6(H6), C7(H7),
 C8(H8), C9(H9)
5.e Idealised Me refined as rotating group:
 C20(H20A,H20B,H20C), C21(H21A,H21B,H21C), C51(H51C,H51D,H51E), C49(H49A,H49B,
 H49C), C47(H47A,H47B,H47C), C54(H54A,H54B,H54C), C53(H53A,H53B,H53C)
;
_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
Mg1 Mg 0.4102(3) 0.4929(4) 0.5444(2) 0.0556(10) Uani 1 1 d . U . . .
Mg2 Mg 0.5929(3) 0.5414(4) 0.45988(19) 0.0578(10) Uani 1 1 d . U . . .
O2 O 0.5592(6) 0.5571(7) 0.5537(3) 0.0558(15) Uani 1 1 d . U . . .
O3 O 0.6811(6) 0.3808(8) 0.4409(4) 0.072(2) Uani 1 1 d . U . . .
O1 O 0.4449(6) 0.4766(6) 0.4499(3) 0.0549(15) Uani 1 1 d . U . . .
O4 O 0.3199(5) 0.6548(7) 0.5639(4) 0.065(2) Uani 1 1 d . U . . .
C36 C 0.8771(9) 0.5284(14) 0.6992(6) 0.077(2) Uani 1 1 d . U . . .
H36 H 0.908316 0.557076 0.742180 0.093 Uiso 1 1 calc R U . . .
C20 C 0.4715(10) 0.4877(12) 0.3364(6) 0.070(2) Uani 1 1 d . U . . .
H20A H 0.482242 0.579517 0.343401 0.105 Uiso 1 1 calc R U . . .
H20B H 0.439502 0.473655 0.292845 0.105 Uiso 1 1 calc R U . . .
H20C H 0.540121 0.443624 0.339165 0.105 Uiso 1 1 calc R U . . .
C2 C 0.3978(9) 0.4352(12) 0.3890(6) 0.0674(19) Uani 1 1 d . U . . .
C28 C 0.7178(9) 0.5444(12) 0.6242(6) 0.064(2) Uani 1 1 d . U . . .
C32 C 0.8670(10) 0.3893(14) 0.7008(6) 0.080(3) Uani 1 1 d . U . . .
H32A H 0.818025 0.363931 0.736061 0.095 Uiso 1 1 calc R U . . .
H32B H 0.937233 0.350256 0.710153 0.095 Uiso 1 1 calc R U . . .
C38 C 0.6612(11) 0.2477(12) 0.4574(6) 0.084(3) Uani 1 1 d D U . . .
H38A H 0.585988 0.234827 0.469364 0.101 Uiso 1 1 calc R U . . .
H38B H 0.707177 0.220033 0.494596 0.101 Uiso 1 1 calc R U . . .
C3 C 0.6044(9) 0.6034(13) 0.6154(5) 0.0657(18) Uani 1 1 d . U . . .
C33 C 0.9025(9) 0.5264(12) 0.5785(6) 0.069(2) Uani 1 1 d . U . . .
H33 H 0.948911 0.555487 0.541932 0.083 Uiso 1 1 calc R U . . .
C22 C 0.6130(9) 0.7495(12) 0.6160(5) 0.078(2) Uani 1 1 d D U . . .
C23 C 0.6197(9) 0.8158(10) 0.5575(6) 0.085(3) Uani 1 1 d D U . . .
H23 H 0.620430 0.769956 0.517251 0.102 Uiso 1 1 calc R U . . .
C24 C 0.6254(11) 0.9487(10) 0.5567(7) 0.100(3) Uani 1 1 d D U . . .
H24 H 0.638754 0.987912 0.515519 0.120 Uiso 1 1 calc R U . . .
C25 C 0.6136(11) 1.0288(15) 0.6097(6) 0.107(3) Uani 1 1 d D U . . .
H25 H 0.603335 1.118627 0.607330 0.128 Uiso 1 1 calc R U . . .
C26 C 0.6191(11) 0.9582(12) 0.6670(7) 0.101(3) Uani 1 1 d D U . . .
H26 H 0.629854 1.003838 0.706804 0.121 Uiso 1 1 calc R U . . .
C27 C 0.6102(10) 0.8268(11) 0.6713(6) 0.092(3) Uani 1 1 d D U . . .
H27 H 0.601913 0.788407 0.713154 0.110 Uiso 1 1 calc R U . . .
C35 C 0.7696(9) 0.5872(14) 0.6915(5) 0.073(2) Uani 1 1 d . U . . .
H35A H 0.775775 0.681523 0.692727 0.088 Uiso 1 1 calc R U . . .
H35B H 0.723922 0.560131 0.728153 0.088 Uiso 1 1 calc R U . . .
C34 C 0.7974(8) 0.5881(13) 0.5723(5) 0.065(2) Uani 1 1 d . U . . .
H34A H 0.767317 0.569418 0.528124 0.078 Uiso 1 1 calc R U . . .
H34B H 0.806604 0.681830 0.575753 0.078 Uiso 1 1 calc R U . . .
C41 C 0.7724(10) 0.3828(11) 0.3937(7) 0.083(3) Uani 1 1 d D U . . .
H41A H 0.760667 0.446536 0.358386 0.100 Uiso 1 1 calc R U . . .
H41B H 0.840516 0.401537 0.416614 0.100 Uiso 1 1 calc R U . . .
C13 C 0.0486(10) 0.4687(14) 0.3563(6) 0.081(3) Uani 1 1 d . U . . .
H13A H -0.022892 0.507181 0.351232 0.098 Uiso 1 1 calc R U . . .
H13B H 0.041334 0.374754 0.352689 0.098 Uiso 1 1 calc R U . . .
C42 C 0.2335(9) 0.6563(11) 0.6103(6) 0.076(3) Uani 1 1 d D U . . .
H42A H 0.240854 0.586708 0.643017 0.091 Uiso 1 1 calc R U . . .
H42B H 0.163599 0.649165 0.587793 0.091 Uiso 1 1 calc R U . . .
C19 C 0.2883(10) 0.6432(13) 0.3819(6) 0.079(3) Uani 1 1 d . U . . .
H19A H 0.323426 0.669835 0.423487 0.094 Uiso 1 1 calc R U . . .
H19B H 0.330699 0.676402 0.345082 0.094 Uiso 1 1 calc R U . . .
C4 C 0.3949(9) 0.2897(12) 0.3871(5) 0.074(2) Uani 1 1 d D U . . .
C5 C 0.3850(9) 0.2171(10) 0.4438(6) 0.081(3) Uani 1 1 d D U . . .
H5 H 0.381807 0.259761 0.484863 0.097 Uiso 1 1 calc R U . . .
C6 C 0.3797(10) 0.0845(10) 0.4426(6) 0.093(3) Uani 1 1 d D U . . .
H6 H 0.376287 0.034756 0.481480 0.112 Uiso 1 1 calc R U . . .
C7 C 0.3798(11) 0.0300(14) 0.3804(5) 0.099(3) Uani 1 1 d D U . . .
H7 H 0.366794 -0.059295 0.377163 0.119 Uiso 1 1 calc R U . . .
C8 C 0.3974(12) 0.0967(11) 0.3229(7) 0.101(3) Uani 1 1 d D U . . .
H8 H 0.405687 0.053572 0.282209 0.121 Uiso 1 1 calc R U . . .
C9 C 0.4026(10) 0.2286(11) 0.3268(6) 0.086(3) Uani 1 1 d D U . . .
H9 H 0.411478 0.277730 0.288031 0.103 Uiso 1 1 calc R U . . .
C31 C 0.8960(9) 0.3861(13) 0.5784(6) 0.078(3) Uani 1 1 d . U . . .
H31A H 0.967930 0.349276 0.584266 0.094 Uiso 1 1 calc R U . . .
H31B H 0.866551 0.356028 0.535827 0.094 Uiso 1 1 calc R U . . .
C18 C 0.1782(10) 0.6992(15) 0.3783(7) 0.088(2) Uani 1 1 d . U . . .
H18 H 0.184177 0.794429 0.381017 0.105 Uiso 1 1 calc R U . . .
C11 C 0.2088(9) 0.4469(12) 0.4328(6) 0.069(2) Uani 1 1 d . U . . .
H11A H 0.205176 0.352380 0.431326 0.082 Uiso 1 1 calc R U . . .
H11B H 0.237182 0.472131 0.476522 0.082 Uiso 1 1 calc R U . . .
C12 C 0.0956(10) 0.5035(13) 0.4229(7) 0.079(2) Uani 1 1 d . U . . .
H12 H 0.048509 0.468596 0.457765 0.094 Uiso 1 1 calc R U . . .
C29 C 0.7128(9) 0.3999(12) 0.6223(6) 0.070(2) Uani 1 1 d . U . . .
H29A H 0.685070 0.371749 0.578948 0.084 Uiso 1 1 calc R U . . .
H29B H 0.663600 0.369004 0.656323 0.084 Uiso 1 1 calc R U . . .
C46 C 0.3343(8) 0.3542(13) 0.6065(7) 0.094(3) Uani 1 1 d D U . . .
H46 H 0.326799 0.399507 0.649442 0.113 Uiso 1 1 calc R U . . .
C37 C 0.9498(9) 0.5717(14) 0.6450(6) 0.078(3) Uani 1 1 d . U . . .
H37A H 1.021553 0.534703 0.651757 0.094 Uiso 1 1 calc R U . . .
H37B H 0.956169 0.665989 0.645411 0.094 Uiso 1 1 calc R U . . .
C10 C 0.2845(10) 0.4957(13) 0.3785(7) 0.071(2) Uani 1 1 d . U . . .
C16 C 0.1061(10) 0.6539(13) 0.4328(7) 0.088(3) Uani 1 1 d . U . . .
H16A H 0.035602 0.695507 0.429177 0.106 Uiso 1 1 calc R U . . .
H16B H 0.137585 0.673800 0.476383 0.106 Uiso 1 1 calc R U . . .
C21 C 0.5289(9) 0.5629(12) 0.6691(5) 0.066(2) Uani 1 1 d . U . . .
H21A H 0.459362 0.602697 0.661453 0.100 Uiso 1 1 calc R U . . .
H21B H 0.557392 0.590263 0.711891 0.100 Uiso 1 1 calc R U . . .
H21C H 0.521223 0.469696 0.668699 0.100 Uiso 1 1 calc R U . . .
C30 C 0.8243(10) 0.3417(14) 0.6345(6) 0.080(2) Uani 1 1 d . U . . .
H30 H 0.819671 0.246243 0.634743 0.096 Uiso 1 1 calc R U . . .
C17 C 0.1274(11) 0.6643(15) 0.3123(7) 0.094(3) Uani 1 1 d . U . . .
H17A H 0.168698 0.704139 0.276659 0.113 Uiso 1 1 calc R U . . .
H17B H 0.054482 0.699711 0.310106 0.113 Uiso 1 1 calc R U . . .
C50 C 0.6633(9) 0.6728(13) 0.3961(8) 0.109(4) Uani 1 1 d D U . . .
H50 H 0.670259 0.623905 0.354140 0.130 Uiso 1 1 calc R U . . .
C52 C 0.7752(11) 0.7317(14) 0.4071(7) 0.119(4) Uani 1 1 d D U . . .
H52A H 0.825105 0.664542 0.420722 0.179 Uiso 0.393(19) 1 calc R U P A 1
H52B H 0.799410 0.770604 0.366153 0.179 Uiso 0.393(19) 1 calc R U P A 1
H52C H 0.771892 0.797243 0.441406 0.179 Uiso 0.393(19) 1 calc R U P A 1
H52D H 0.828903 0.662640 0.409332 0.143 Uiso 0.607(19) 1 calc R U P A 2
H52E H 0.777266 0.778417 0.449382 0.143 Uiso 0.607(19) 1 calc R U P A 2
C43 C 0.2474(11) 0.7818(11) 0.6408(7) 0.099(3) Uani 1 1 d D U . . .
H43A H 0.177585 0.824775 0.643328 0.119 Uiso 1 1 calc R U . . .
H43B H 0.275173 0.770570 0.686143 0.119 Uiso 1 1 calc R U . . .
C45 C 0.3387(10) 0.7867(12) 0.5454(5) 0.080(3) Uani 1 1 d D U . . .
H45A H 0.289373 0.812830 0.509596 0.096 Uiso 1 1 calc R U . . .
H45B H 0.412513 0.797985 0.530324 0.096 Uiso 1 1 calc R U . . .
C48 C 0.4056(12) 0.2381(14) 0.6232(6) 0.109(3) Uani 1 1 d D U . . .
H48A H 0.480908 0.264653 0.621063 0.131 Uiso 1 1 calc R U . . .
H48B H 0.393707 0.170984 0.589596 0.131 Uiso 1 1 calc R U . . .
C39 C 0.6865(11) 0.1773(13) 0.3979(6) 0.103(3) Uani 1 1 d D U . . .
H39A H 0.623644 0.171092 0.368355 0.124 Uiso 1 1 calc R U . . .
H39B H 0.711756 0.090007 0.408587 0.124 Uiso 1 1 calc R U . . .
C44 C 0.3203(11) 0.8625(13) 0.6042(6) 0.098(3) Uani 1 1 d D U . . .
H44A H 0.287571 0.945980 0.593145 0.117 Uiso 1 1 calc R U . . .
H44B H 0.387217 0.877220 0.629180 0.117 Uiso 1 1 calc R U . . .
C51 C 0.5997(13) 0.7937(13) 0.3754(7) 0.121(4) Uani 1 1 d D U . . .
H51C H 0.526997 0.769220 0.362992 0.181 Uiso 0.607(19) 1 calc R U P A 2
H51D H 0.634049 0.834394 0.337912 0.181 Uiso 0.607(19) 1 calc R U P A 2
H51E H 0.597803 0.853857 0.412257 0.181 Uiso 0.607(19) 1 calc R U P A 2
H51A H 0.595986 0.853678 0.412904 0.145 Uiso 0.393(19) 1 calc R U P A 1
H51B H 0.526260 0.769264 0.362698 0.145 Uiso 0.393(19) 1 calc R U P A 1
C15 C 0.2337(10) 0.4582(15) 0.3115(6) 0.082(3) Uani 1 1 d . U . . .
H15A H 0.227172 0.363951 0.309175 0.099 Uiso 1 1 calc R U . . .
H15B H 0.280941 0.485931 0.275767 0.099 Uiso 1 1 calc R U . . .
C49 C 0.3844(12) 0.1804(16) 0.6923(6) 0.111(3) Uani 1 1 d D U . . .
H49A H 0.308519 0.161403 0.696367 0.167 Uiso 1 1 calc R U . . .
H49B H 0.405740 0.242106 0.726243 0.167 Uiso 1 1 calc R U . . .
H49C H 0.425503 0.101557 0.697887 0.167 Uiso 1 1 calc R U . . .
C47 C 0.2211(9) 0.3016(15) 0.5916(7) 0.096(3) Uani 1 1 d D U . . .
H47A H 0.173959 0.372417 0.579299 0.145 Uiso 1 1 calc R U . . .
H47B H 0.193785 0.259070 0.630795 0.145 Uiso 1 1 calc R U . . .
H47C H 0.224259 0.240152 0.555386 0.145 Uiso 1 1 calc R U . . .
C40 C 0.7705(12) 0.2527(11) 0.3679(7) 0.106(3) Uani 1 1 d D U . . .
H40A H 0.839968 0.211316 0.376599 0.128 Uiso 1 1 calc R U . . .
H40B H 0.758802 0.255326 0.319715 0.128 Uiso 1 1 calc R U . . .
C14 C 0.1225(10) 0.5191(15) 0.3011(7) 0.087(3) Uani 1 1 d . U . . .
H14 H 0.092769 0.498531 0.256507 0.104 Uiso 1 1 calc R U . . .
C54 C 0.802(2) 0.825(2) 0.3502(10) 0.119(4) Uani 0.607(19) 1 d D U P A 2
H54A H 0.842503 0.779220 0.316642 0.179 Uiso 0.607(19) 1 calc R U P A 2
H54B H 0.845481 0.895857 0.367479 0.179 Uiso 0.607(19) 1 calc R U P A 2
H54C H 0.736643 0.858740 0.330724 0.179 Uiso 0.607(19) 1 calc R U P A 2
C53 C 0.655(3) 0.860(3) 0.3164(16) 0.120(4) Uani 0.393(19) 1 d D U P A 1
H53A H 0.601353 0.880396 0.282426 0.181 Uiso 0.393(19) 1 calc R U P A 1
H53B H 0.708384 0.803160 0.298269 0.181 Uiso 0.393(19) 1 calc R U P A 1
H53C H 0.688654 0.939569 0.331517 0.181 Uiso 0.393(19) 1 calc R U P A 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 Mg2 2.936(4) . ?
Mg1 O2 2.000(8) . ?
Mg1 O1 1.987(7) . ?
Mg1 O4 2.081(8) . ?
Mg1 C46 2.157(13) . ?
Mg2 O2 1.971(7) . ?
Mg2 O3 2.053(8) . ?
Mg2 O1 1.991(8) . ?
Mg2 C50 2.097(14) . ?
O2 C3 1.455(14) . ?
O3 C38 1.455(14) . ?
O3 C41 1.509(13) . ?
O1 C2 1.435(13) . ?
O4 C42 1.452(12) . ?
O4 C45 1.450(14) . ?
C36 H36 1.0000 . ?
C36 C32 1.460(18) . ?
C36 C35 1.493(15) . ?
C36 C37 1.514(16) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C20 C2 1.529(16) . ?
C2 C4 1.523(16) . ?
C2 C10 1.572(17) . ?
C28 C3 1.563(16) . ?
C28 C35 1.574(17) . ?
C28 C34 1.536(14) . ?
C28 C29 1.513(16) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C30 1.530(16) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C39 1.457(7) . ?
C3 C22 1.532(17) . ?
C3 C21 1.520(14) . ?
C33 H33 1.0000 . ?
C33 C34 1.476(15) . ?
C33 C31 1.470(16) . ?
C33 C37 1.548(17) . ?
C22 C23 1.383(6) . ?
C22 C27 1.385(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.392(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.377(6) . ?
C25 H25 0.9500 . ?
C25 C26 1.381(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.382(6) . ?
C27 H27 0.9500 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C41 C40 1.460(7) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C12 1.517(17) . ?
C13 C14 1.561(18) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C43 1.461(7) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C19 C18 1.505(17) . ?
C19 C10 1.545(18) . ?
C4 C5 1.388(6) . ?
C4 C9 1.388(6) . ?
C5 H5 0.9500 . ?
C5 C6 1.389(6) . ?
C6 H6 0.9500 . ?
C6 C7 1.388(6) . ?
C7 H7 0.9500 . ?
C7 C8 1.385(6) . ?
C8 H8 0.9500 . ?
C8 C9 1.384(6) . ?
C9 H9 0.9500 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C30 1.537(16) . ?
C18 H18 1.0000 . ?
C18 C16 1.519(18) . ?
C18 C17 1.526(18) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 C12 1.554(16) . ?
C11 C10 1.557(17) . ?
C12 H12 1.0000 . ?
C12 C16 1.592(18) . ?
C29 H29A 0.9900 . ?
C29 H29B 0.9900 . ?
C29 C30 1.547(17) . ?
C46 H46 1.0000 . ?
C46 C48 1.545(8) . ?
C46 C47 1.553(8) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C10 C15 1.549(18) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C30 H30 1.0000 . ?
C17 H17A 0.9900 . ?
C17 H17B 0.9900 . ?
C17 C14 1.537(19) . ?
C50 H50 1.0000 . ?
C50 C52 1.552(8) . ?
C50 C51 1.552(8) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C52 H52D 0.9900 . ?
C52 H52E 0.9900 . ?
C52 C54 1.557(8) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C44 1.460(7) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C44 1.457(7) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C48 C49 1.559(8) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C40 1.460(7) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C51 H51C 0.9800 . ?
C51 H51D 0.9800 . ?
C51 H51E 0.9800 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C53 1.559(8) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C14 1.551(17) . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C14 H14 1.0000 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?

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
O2 Mg1 Mg2 41.9(2) . . ?
O2 Mg1 O4 102.9(3) . . ?
O2 Mg1 C46 126.3(4) . . ?
O1 Mg1 Mg2 42.5(2) . . ?
O1 Mg1 O2 84.4(3) . . ?
O1 Mg1 O4 112.5(3) . . ?
O1 Mg1 C46 128.0(5) . . ?
O4 Mg1 Mg2 113.9(3) . . ?
O4 Mg1 C46 100.8(4) . . ?
C46 Mg1 Mg2 144.8(4) . . ?
O2 Mg2 Mg1 42.7(2) . . ?
O2 Mg2 O3 112.0(3) . . ?
O2 Mg2 O1 85.1(3) . . ?
O2 Mg2 C50 130.2(5) . . ?
O3 Mg2 Mg1 113.5(3) . . ?
O3 Mg2 C50 100.7(4) . . ?
O1 Mg2 Mg1 42.4(2) . . ?
O1 Mg2 O3 102.2(3) . . ?
O1 Mg2 C50 124.2(4) . . ?
C50 Mg2 Mg1 144.9(4) . . ?
Mg2 O2 Mg1 95.4(3) . . ?
C3 O2 Mg1 123.4(6) . . ?
C3 O2 Mg2 141.1(6) . . ?
C38 O3 Mg2 130.1(6) . . ?
C38 O3 C41 107.2(8) . . ?
C41 O3 Mg2 121.8(7) . . ?
Mg1 O1 Mg2 95.1(3) . . ?
C2 O1 Mg1 140.4(7) . . ?
C2 O1 Mg2 124.5(6) . . ?
C42 O4 Mg1 123.3(7) . . ?
C45 O4 Mg1 129.3(6) . . ?
C45 O4 C42 106.6(8) . . ?
C32 C36 H36 108.3 . . ?
C32 C36 C35 109.5(11) . . ?
C32 C36 C37 111.5(11) . . ?
C35 C36 H36 108.3 . . ?
C35 C36 C37 110.9(10) . . ?
C37 C36 H36 108.3 . . ?
H20A C20 H20B 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C2 C20 H20A 109.5 . . ?
C2 C20 H20B 109.5 . . ?
C2 C20 H20C 109.5 . . ?
O1 C2 C20 104.5(9) . . ?
O1 C2 C4 109.5(9) . . ?
O1 C2 C10 111.0(9) . . ?
C20 C2 C10 108.6(10) . . ?
C4 C2 C20 110.9(9) . . ?
C4 C2 C10 112.2(10) . . ?
C3 C28 C35 110.8(10) . . ?
C34 C28 C3 114.0(10) . . ?
C34 C28 C35 104.4(9) . . ?
C29 C28 C3 110.7(9) . . ?
C29 C28 C35 108.9(10) . . ?
C29 C28 C34 107.9(10) . . ?
C36 C32 H32A 109.8 . . ?
C36 C32 H32B 109.8 . . ?
C36 C32 C30 109.6(10) . . ?
H32A C32 H32B 108.2 . . ?
C30 C32 H32A 109.8 . . ?
C30 C32 H32B 109.8 . . ?
O3 C38 H38A 110.8 . . ?
O3 C38 H38B 110.8 . . ?
O3 C38 C39 104.5(10) . . ?
H38A C38 H38B 108.9 . . ?
C39 C38 H38A 110.8 . . ?
C39 C38 H38B 110.8 . . ?
O2 C3 C28 108.3(9) . . ?
O2 C3 C22 111.5(9) . . ?
O2 C3 C21 106.7(9) . . ?
C22 C3 C28 109.2(9) . . ?
C21 C3 C28 112.8(10) . . ?
C21 C3 C22 108.4(9) . . ?
C34 C33 H33 109.6 . . ?
C34 C33 C37 106.0(10) . . ?
C31 C33 H33 109.6 . . ?
C31 C33 C34 112.8(10) . . ?
C31 C33 C37 109.1(10) . . ?
C37 C33 H33 109.6 . . ?
C23 C22 C3 119.9(9) . . ?
C23 C22 C27 114.2(12) . . ?
C27 C22 C3 125.9(11) . . ?
C22 C23 H23 119.5 . . ?
C22 C23 C24 121.0(13) . . ?
C24 C23 H23 119.5 . . ?
C23 C24 H24 116.9 . . ?
C25 C24 C23 126.3(14) . . ?
C25 C24 H24 116.9 . . ?
C24 C25 H25 125.3 . . ?
C24 C25 C26 109.4(14) . . ?
C26 C25 H25 125.3 . . ?
C25 C26 H26 117.2 . . ?
C25 C26 C27 125.6(14) . . ?
C27 C26 H26 117.2 . . ?
C22 C27 H27 119.1 . . ?
C26 C27 C22 121.7(13) . . ?
C26 C27 H27 119.1 . . ?
C36 C35 C28 109.8(11) . . ?
C36 C35 H35A 109.7 . . ?
C36 C35 H35B 109.7 . . ?
C28 C35 H35A 109.7 . . ?
C28 C35 H35B 109.7 . . ?
H35A C35 H35B 108.2 . . ?
C28 C34 H34A 108.8 . . ?
C28 C34 H34B 108.8 . . ?
C33 C34 C28 113.8(10) . . ?
C33 C34 H34A 108.8 . . ?
C33 C34 H34B 108.8 . . ?
H34A C34 H34B 107.7 . . ?
O3 C41 H41A 111.4 . . ?
O3 C41 H41B 111.4 . . ?
H41A C41 H41B 109.2 . . ?
C40 C41 O3 102.0(9) . . ?
C40 C41 H41A 111.4 . . ?
C40 C41 H41B 111.4 . . ?
H13A C13 H13B 108.2 . . ?
C12 C13 H13A 109.8 . . ?
C12 C13 H13B 109.8 . . ?
C12 C13 C14 109.6(11) . . ?
C14 C13 H13A 109.8 . . ?
C14 C13 H13B 109.8 . . ?
O4 C42 H42A 111.5 . . ?
O4 C42 H42B 111.5 . . ?
O4 C42 C43 101.5(9) . . ?
H42A C42 H42B 109.3 . . ?
C43 C42 H42A 111.5 . . ?
C43 C42 H42B 111.5 . . ?
H19A C19 H19B 108.0 . . ?
C18 C19 H19A 109.4 . . ?
C18 C19 H19B 109.4 . . ?
C18 C19 C10 111.0(11) . . ?
C10 C19 H19A 109.4 . . ?
C10 C19 H19B 109.4 . . ?
C5 C4 C2 121.8(9) . . ?
C9 C4 C2 118.7(10) . . ?
C9 C4 C5 119.5(12) . . ?
C4 C5 H5 118.8 . . ?
C4 C5 C6 122.4(12) . . ?
C6 C5 H5 118.8 . . ?
C5 C6 H6 122.4 . . ?
C7 C6 C5 115.2(12) . . ?
C7 C6 H6 122.4 . . ?
C6 C7 H7 117.8 . . ?
C8 C7 C6 124.5(14) . . ?
C8 C7 H7 117.8 . . ?
C7 C8 H8 121.3 . . ?
C9 C8 C7 117.5(14) . . ?
C9 C8 H8 121.3 . . ?
C4 C9 H9 119.8 . . ?
C8 C9 C4 120.4(12) . . ?
C8 C9 H9 119.8 . . ?
C33 C31 H31A 109.8 . . ?
C33 C31 H31B 109.8 . . ?
C33 C31 C30 109.5(10) . . ?
H31A C31 H31B 108.2 . . ?
C30 C31 H31A 109.8 . . ?
C30 C31 H31B 109.8 . . ?
C19 C18 H18 108.5 . . ?
C19 C18 C16 113.7(11) . . ?
C19 C18 C17 108.9(12) . . ?
C16 C18 H18 108.5 . . ?
C16 C18 C17 108.7(12) . . ?
C17 C18 H18 108.5 . . ?
H11A C11 H11B 108.1 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
C12 C11 C10 110.6(10) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
C13 C12 C11 111.8(11) . . ?
C13 C12 H12 108.7 . . ?
C13 C12 C16 112.4(11) . . ?
C11 C12 H12 108.7 . . ?
C11 C12 C16 106.6(11) . . ?
C16 C12 H12 108.7 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 C30 110.6(10) . . ?
H29A C29 H29B 108.1 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
Mg1 C46 H46 104.0 . . ?
C48 C46 Mg1 113.4(8) . . ?
C48 C46 H46 104.0 . . ?
C48 C46 C47 107.0(12) . . ?
C47 C46 Mg1 122.4(9) . . ?
C47 C46 H46 104.0 . . ?
C36 C37 C33 108.5(10) . . ?
C36 C37 H37A 110.0 . . ?
C36 C37 H37B 110.0 . . ?
C33 C37 H37A 110.0 . . ?
C33 C37 H37B 110.0 . . ?
H37A C37 H37B 108.4 . . ?
C19 C10 C2 111.7(10) . . ?
C19 C10 C11 108.3(10) . . ?
C19 C10 C15 107.8(11) . . ?
C11 C10 C2 109.5(10) . . ?
C15 C10 C2 112.3(10) . . ?
C15 C10 C11 107.0(10) . . ?
C18 C16 C12 105.4(11) . . ?
C18 C16 H16A 110.7 . . ?
C18 C16 H16B 110.7 . . ?
C12 C16 H16A 110.7 . . ?
C12 C16 H16B 110.7 . . ?
H16A C16 H16B 108.8 . . ?
C3 C21 H21A 109.5 . . ?
C3 C21 H21B 109.5 . . ?
C3 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C32 C30 C31 110.7(11) . . ?
C32 C30 C29 108.7(11) . . ?
C32 C30 H30 109.9 . . ?
C31 C30 C29 107.6(10) . . ?
C31 C30 H30 109.9 . . ?
C29 C30 H30 109.9 . . ?
C18 C17 H17A 109.1 . . ?
C18 C17 H17B 109.1 . . ?
C18 C17 C14 112.5(12) . . ?
H17A C17 H17B 107.8 . . ?
C14 C17 H17A 109.1 . . ?
C14 C17 H17B 109.1 . . ?
Mg2 C50 H50 103.7 . . ?
C52 C50 Mg2 124.1(10) . . ?
C52 C50 H50 103.7 . . ?
C51 C50 Mg2 118.8(9) . . ?
C51 C50 H50 103.7 . . ?
C51 C50 C52 100.4(12) . . ?
C50 C52 H52A 109.5 . . ?
C50 C52 H52B 109.5 . . ?
C50 C52 H52C 109.5 . . ?
C50 C52 H52D 109.6 . . ?
C50 C52 H52E 109.6 . . ?
C50 C52 C54 110.5(13) . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
H52D C52 H52E 108.1 . . ?
C54 C52 H52D 109.6 . . ?
C54 C52 H52E 109.6 . . ?
C42 C43 H43A 109.2 . . ?
C42 C43 H43B 109.2 . . ?
H43A C43 H43B 107.9 . . ?
C44 C43 C42 112.1(10) . . ?
C44 C43 H43A 109.2 . . ?
C44 C43 H43B 109.2 . . ?
O4 C45 H45A 110.5 . . ?
O4 C45 H45B 110.5 . . ?
O4 C45 C44 106.1(10) . . ?
H45A C45 H45B 108.7 . . ?
C44 C45 H45A 110.5 . . ?
C44 C45 H45B 110.5 . . ?
C46 C48 H48A 108.9 . . ?
C46 C48 H48B 108.9 . . ?
C46 C48 C49 113.4(11) . . ?
H48A C48 H48B 107.7 . . ?
C49 C48 H48A 108.9 . . ?
C49 C48 H48B 108.9 . . ?
C38 C39 H39A 110.9 . . ?
C38 C39 H39B 110.9 . . ?
C38 C39 C40 104.1(11) . . ?
H39A C39 H39B 109.0 . . ?
C40 C39 H39A 110.9 . . ?
C40 C39 H39B 110.9 . . ?
C43 C44 H44A 111.3 . . ?
C43 C44 H44B 111.3 . . ?
C45 C44 C43 102.3(11) . . ?
C45 C44 H44A 111.3 . . ?
C45 C44 H44B 111.3 . . ?
H44A C44 H44B 109.2 . . ?
C50 C51 H51C 109.5 . . ?
C50 C51 H51D 109.5 . . ?
C50 C51 H51E 109.5 . . ?
C50 C51 H51A 109.7 . . ?
C50 C51 H51B 109.7 . . ?
C50 C51 C53 109.9(13) . . ?
H51C C51 H51D 109.5 . . ?
H51C C51 H51E 109.5 . . ?
H51D C51 H51E 109.5 . . ?
H51A C51 H51B 108.2 . . ?
C53 C51 H51A 109.7 . . ?
C53 C51 H51B 109.7 . . ?
C10 C15 H15A 109.2 . . ?
C10 C15 H15B 109.2 . . ?
C10 C15 C14 112.2(11) . . ?
H15A C15 H15B 107.9 . . ?
C14 C15 H15A 109.2 . . ?
C14 C15 H15B 109.2 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C41 C40 C39 111.2(10) . . ?
C41 C40 H40A 109.4 . . ?
C41 C40 H40B 109.4 . . ?
C39 C40 H40A 109.4 . . ?
C39 C40 H40B 109.4 . . ?
H40A C40 H40B 108.0 . . ?
C13 C14 H14 111.2 . . ?
C17 C14 C13 104.5(11) . . ?
C17 C14 C15 110.6(12) . . ?
C17 C14 H14 111.2 . . ?
C15 C14 C13 107.9(11) . . ?
C15 C14 H14 111.2 . . ?
C52 C54 H54A 109.5 . . ?
C52 C54 H54B 109.5 . . ?
C52 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C51 C53 H53A 109.5 . . ?
C51 C53 H53B 109.5 . . ?
C51 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?

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
Mg1 O2 C3 C28 134.9(7) . . . . ?
Mg1 O2 C3 C22 -104.9(8) . . . . ?
Mg1 O2 C3 C21 13.3(12) . . . . ?
Mg1 O1 C2 C20 165.9(7) . . . . ?
Mg1 O1 C2 C4 -75.4(12) . . . . ?
Mg1 O1 C2 C10 49.0(15) . . . . ?
Mg1 O4 C42 C43 141.4(9) . . . . ?
Mg1 O4 C45 C44 -134.1(9) . . . . ?
Mg1 C46 C48 C49 148.2(11) . . . . ?
Mg2 O2 C3 C28 -51.2(15) . . . . ?
Mg2 O2 C3 C22 69.0(13) . . . . ?
Mg2 O2 C3 C21 -172.8(8) . . . . ?
Mg2 O3 C38 C39 136.1(9) . . . . ?
Mg2 O3 C41 C40 -149.3(9) . . . . ?
Mg2 O1 C2 C20 -15.7(12) . . . . ?
Mg2 O1 C2 C4 103.1(9) . . . . ?
Mg2 O1 C2 C10 -132.5(8) . . . . ?
Mg2 C50 C52 C54 179.8(14) . . . . ?
Mg2 C50 C51 C53 -167(2) . . . . ?
O2 C3 C22 C23 -24.9(14) . . . . ?
O2 C3 C22 C27 152.0(11) . . . . ?
O3 C38 C39 C40 31.2(16) . . . . ?
O3 C41 C40 C39 -1.1(16) . . . . ?
O1 C2 C4 C5 30.6(15) . . . . ?
O1 C2 C4 C9 -149.2(11) . . . . ?
O1 C2 C10 C19 56.0(13) . . . . ?
O1 C2 C10 C11 -64.0(13) . . . . ?
O1 C2 C10 C15 177.2(10) . . . . ?
O4 C42 C43 C44 13.3(16) . . . . ?
O4 C45 C44 C43 -25.5(14) . . . . ?
C36 C32 C30 C31 56.4(13) . . . . ?
C36 C32 C30 C29 -61.6(13) . . . . ?
C20 C2 C4 C5 145.3(12) . . . . ?
C20 C2 C4 C9 -34.5(15) . . . . ?
C20 C2 C10 C19 -58.3(13) . . . . ?
C20 C2 C10 C11 -178.3(10) . . . . ?
C20 C2 C10 C15 62.9(14) . . . . ?
C2 C4 C5 C6 178.4(11) . . . . ?
C2 C4 C9 C8 -178.3(11) . . . . ?
C2 C10 C15 C14 -179.4(11) . . . . ?
C28 C3 C22 C23 94.7(12) . . . . ?
C28 C3 C22 C27 -88.3(14) . . . . ?
C28 C29 C30 C32 57.6(13) . . . . ?
C28 C29 C30 C31 -62.4(13) . . . . ?
C32 C36 C35 C28 -62.2(13) . . . . ?
C32 C36 C37 C33 60.4(13) . . . . ?
C38 O3 C41 C40 20.9(13) . . . . ?
C38 C39 C40 C41 -18.7(18) . . . . ?
C3 C28 C35 C36 179.2(10) . . . . ?
C3 C28 C34 C33 -176.6(10) . . . . ?
C3 C28 C29 C30 -177.2(10) . . . . ?
C3 C22 C23 C24 178.7(11) . . . . ?
C3 C22 C27 C26 179.7(12) . . . . ?
C33 C31 C30 C32 -58.3(13) . . . . ?
C33 C31 C30 C29 60.4(14) . . . . ?
C22 C23 C24 C25 -8(2) . . . . ?
C23 C22 C27 C26 -3.2(19) . . . . ?
C23 C24 C25 C26 14(2) . . . . ?
C24 C25 C26 C27 -15(2) . . . . ?
C25 C26 C27 C22 11(2) . . . . ?
C27 C22 C23 C24 1.4(18) . . . . ?
C35 C36 C32 C30 64.8(13) . . . . ?
C35 C36 C37 C33 -61.9(15) . . . . ?
C35 C28 C3 O2 -178.0(9) . . . . ?
C35 C28 C3 C22 60.4(12) . . . . ?
C35 C28 C3 C21 -60.2(14) . . . . ?
C35 C28 C34 C33 62.4(14) . . . . ?
C35 C28 C29 C30 -55.2(12) . . . . ?
C34 C28 C3 O2 64.6(13) . . . . ?
C34 C28 C3 C22 -56.9(13) . . . . ?
C34 C28 C3 C21 -177.6(11) . . . . ?
C34 C28 C35 C36 -57.7(13) . . . . ?
C34 C28 C29 C30 57.5(12) . . . . ?
C34 C33 C31 C30 -57.4(13) . . . . ?
C34 C33 C37 C36 60.8(13) . . . . ?
C41 O3 C38 C39 -33.1(14) . . . . ?
C13 C12 C16 C18 -59.7(13) . . . . ?
C42 O4 C45 C44 35.6(13) . . . . ?
C42 C43 C44 C45 7.4(17) . . . . ?
C19 C18 C16 C12 -62.2(15) . . . . ?
C19 C18 C17 C14 57.7(15) . . . . ?
C19 C10 C15 C14 -56.0(14) . . . . ?
C4 C2 C10 C19 178.9(9) . . . . ?
C4 C2 C10 C11 58.9(13) . . . . ?
C4 C2 C10 C15 -60.0(14) . . . . ?
C4 C5 C6 C7 -3.0(19) . . . . ?
C5 C4 C9 C8 1.9(19) . . . . ?
C5 C6 C7 C8 8(2) . . . . ?
C6 C7 C8 C9 -8(2) . . . . ?
C7 C8 C9 C4 2.8(19) . . . . ?
C9 C4 C5 C6 -1.8(19) . . . . ?
C31 C33 C34 C28 54.6(14) . . . . ?
C31 C33 C37 C36 -60.9(13) . . . . ?
C18 C19 C10 C2 -174.6(10) . . . . ?
C18 C19 C10 C11 -53.9(13) . . . . ?
C18 C19 C10 C15 61.6(13) . . . . ?
C18 C17 C14 C13 63.2(14) . . . . ?
C18 C17 C14 C15 -52.7(15) . . . . ?
C11 C12 C16 C18 63.1(12) . . . . ?
C11 C10 C15 C14 60.3(14) . . . . ?
C12 C13 C14 C17 -59.2(14) . . . . ?
C12 C13 C14 C15 58.6(15) . . . . ?
C12 C11 C10 C2 -179.0(10) . . . . ?
C12 C11 C10 C19 59.0(13) . . . . ?
C12 C11 C10 C15 -57.0(14) . . . . ?
C29 C28 C3 O2 -57.2(11) . . . . ?
C29 C28 C3 C22 -178.7(9) . . . . ?
C29 C28 C3 C21 60.7(13) . . . . ?
C29 C28 C35 C36 57.3(12) . . . . ?
C29 C28 C34 C33 -53.3(13) . . . . ?
C37 C36 C32 C30 -58.3(13) . . . . ?
C37 C36 C35 C28 61.2(15) . . . . ?
C37 C33 C34 C28 -64.7(14) . . . . ?
C37 C33 C31 C30 60.1(12) . . . . ?
C10 C2 C4 C5 -93.1(14) . . . . ?
C10 C2 C4 C9 87.1(13) . . . . ?
C10 C19 C18 C16 58.9(16) . . . . ?
C10 C19 C18 C17 -62.5(14) . . . . ?
C10 C11 C12 C13 58.6(15) . . . . ?
C10 C11 C12 C16 -64.5(13) . . . . ?
C10 C15 C14 C13 -61.4(15) . . . . ?
C10 C15 C14 C17 52.3(15) . . . . ?
C16 C18 C17 C14 -66.7(14) . . . . ?
C21 C3 C22 C23 -142.1(12) . . . . ?
C21 C3 C22 C27 34.9(16) . . . . ?
C17 C18 C16 C12 59.3(13) . . . . ?
C52 C50 C51 C53 54(2) . . . . ?
C45 O4 C42 C43 -29.1(13) . . . . ?
C51 C50 C52 C54 -44.5(18) . . . . ?
C47 C46 C48 C49 -73.8(16) . . . . ?
C14 C13 C12 C11 -58.6(15) . . . . ?
C14 C13 C12 C16 61.2(14) . . . . ?

_smtbx_masks_special_details     ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.011 0.000 -0.317 576.2 114.0 '2.66 ether'

_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
