# Electronic Supplementary Material (ESI) for Dalton Transactions.
# 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_s18msh167_cpd_1
_database_code_depnum_ccdc_archive 'CCDC 2044859'
loop_
_audit_author_name
_audit_author_address
'Mary Mahon'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2020-11-17 deposited with the CCDC.	2020-12-11 downloaded from the CCDC.
;
_audit_creation_date             2018-11-28
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C49 H81 B2 Mg N3 O4, 0.5(C7 H8)'
_chemical_formula_sum            'C52.50 H85 B2 Mg N3 O4'
_chemical_formula_weight         868.16
_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 0.0181 0.0091 '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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.61530(10)
_cell_length_b                   23.5122(2)
_cell_length_c                   19.4842(2)
_cell_angle_alpha                90
_cell_angle_beta                 99.3980(10)
_cell_angle_gamma                90
_cell_volume                     5249.74(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    20353
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.2540
_cell_measurement_theta_min      2.9690
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.625
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87097
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.098
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1900
_exptl_crystal_size_max          0.208
_exptl_crystal_size_mid          0.189
_exptl_crystal_size_min          0.106
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            72525
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.429
_diffrn_reflns_theta_min         2.969
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8845
_reflns_number_total             10505
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.663
_refine_diff_density_min         -0.589
_refine_diff_density_rms         0.051
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     780
_refine_ls_number_reflns         10505
_refine_ls_number_restraints     246
_refine_ls_R_factor_all          0.0835
_refine_ls_R_factor_gt           0.0727
_refine_ls_restrained_S_all      1.091
_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)+(0.0980P)²+4.0702P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1934
_refine_ls_wR_factor_ref         0.2045
_refine_special_details          
;
The asymmetric unit contains one molecule of the magnesium 
complex and one half-occupancy toluene moiety. The latter straddles a 
crystallographic inversion centre in a disordered manner and this was 
ultimately modelled using the FragmentDB plugin for Olex2, which is a 
GUI-specific implementation of the invaluable DSR refinement package 
by Kratzert et al.Disorder also prevailed in the main feature. 
In particular, B1, O1, O2, B2, O3, O4 and C30-C41 were modelled to 
take account of 50:50 disorder, C28 and C29 for 55:45 disorder while C47, 
C48, and C49 were treated for 75:25 disorder. Chemically equivalent 
distances were restrained to being similar in disordered regions. 
Additionally, ADP restraints were also applied to fractional 
occupancy atoms on merit.

;
_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
 O1-C30 \\sim O1-C30A
 with sigma of 0.02
 O2-C31 \\sim O2-C31A
 with sigma of 0.02
 C30-C31 \\sim C30A-C31A
 with sigma of 0.02
 C30-C32 \\sim C30A-C32A
 with sigma of 0.02
 C30-C33 \\sim C30A-C33A
 with sigma of 0.02
 C31-C34 \\sim C31A-C34A
 with sigma of 0.02
 C31-C35 \\sim C31A-C35A
 with sigma of 0.02
 O1-C31 \\sim O1-C31A
 with sigma of 0.04
 O1-C32 \\sim O1-C32A
 with sigma of 0.04
 O1-C33 \\sim O1-C33A
 with sigma of 0.04
 O2-C30 \\sim O2-C30A
 with sigma of 0.04
 O2-C34 \\sim O2-C34A
 with sigma of 0.04
 O2-C35 \\sim O2-C35A
 with sigma of 0.04
 C30-C34 \\sim C30A-C34A
 with sigma of 0.04
 C30-C35 \\sim C30A-C35A
 with sigma of 0.04
 C31-C32 \\sim C31A-C32A
 with sigma of 0.04
 C31-C33 \\sim C31A-C33A
 with sigma of 0.04
 C32-C33 \\sim C32A-C33A
 with sigma of 0.04
 C34-C35 \\sim C34A-C35A
 with sigma of 0.04
 Mg1-O1 \\sim Mg1-O1A
 with sigma of 0.02
 O1-C30 \\sim O1A-C30
 with sigma of 0.02
 O1-B1 \\sim O1A-B1
 with sigma of 0.02
 O1-C30A \\sim O1A-C30A
 with sigma of 0.02
 C27-C28 \\sim C27-C28A
 with sigma of 0.02
 C27-C29 \\sim C27-C29A
 with sigma of 0.02
 O3-C36 \\sim O3-C36A
 with sigma of 0.02
 O4-C37 \\sim O4A-C37A
 with sigma of 0.02
 O4-B2 \\sim O4A-B2
 with sigma of 0.02
 C36-C37 \\sim C36A-C37A
 with sigma of 0.02
 C36-C39 \\sim C36A-C39A
 with sigma of 0.02
 C37-C40 \\sim C37A-C40A
 with sigma of 0.02
 C37-C41 \\sim C37A-C41A
 with sigma of 0.02
 O3-C37 \\sim O3-C37A
 with sigma of 0.04
 O3-C39 \\sim O3-C39A
 with sigma of 0.04
 O4-C36 \\sim O4A-C36A
 with sigma of 0.04
 O4-C40 \\sim O4A-C40A
 with sigma of 0.04
 O4-C41 \\sim O4A-C41A
 with sigma of 0.04
 C36-C40 \\sim C36A-C40A
 with sigma of 0.04
 C36-C41 \\sim C36A-C41A
 with sigma of 0.04
 C37-C39 \\sim C37A-C39A
 with sigma of 0.04
 C37-B2 \\sim C37A-B2
 with sigma of 0.04
 C40-C41 \\sim C40A-C41A
 with sigma of 0.04
 O4A-B2 \\sim O4-B2
 with sigma of 0.005
 C51-C52 \\sim C52-C53 \\sim C53-C54 \\sim C54-C55 \\sim C55-C56 \\sim C56-C51
 with sigma of 0.02
 C51-C55 \\sim C51-C53 \\sim C56-C54 \\sim C52-C56 \\sim C53-C55 \\sim C52-C54
 with sigma of 0.04
 C50-C56 \\sim C50-C52
 with sigma of 0.04
 C46-C47 \\sim C46-C47A
 with sigma of 0.02
 C47-C48 \\sim C47A-C48A
 with sigma of 0.02
 C48-C49 \\sim C48A-C49
 with sigma of 0.02
 C46-C48 \\sim C46-C48A
 with sigma of 0.04
 C47-C49 \\sim C47A-C49
 with sigma of 0.04
 C48-C49 \\sim C48-C49A
 with sigma of 0.02
 C49-C48A \\sim C49A-C48A
 with sigma of 0.02
 C47A-C46 \\sim C47-C46 \\sim C48-C47 \\sim C48A-C47A \\sim C49A-C48A \\sim
C49-C48
 with sigma of 0.005
 C49-C47 \\sim C49A-C47A
 with sigma of 0.01
 C36-C38 \\sim C36A-C38A
 with sigma of 0.02
 O3-C38 \\sim O3-C38A
 with sigma of 0.04
 C37-C38 \\sim C37A-C38A
 with sigma of 0.04
 C38-C39 \\sim C38A-C39A
 with sigma of 0.04
3. Restrained planarity
 C50, C51, C52, C53, C54, C55, C56
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C29 \\sim C29A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.01
C28 \\sim C28A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.01
C31 \\sim C31A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.01
C30 \\sim C32 \\sim C33: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.01
C30A \\sim C32A \\sim C33A: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.01
C50 \\sim C51 \\sim C52 \\sim C53 \\sim C54 \\sim C55 \\sim C56: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08
O4 \\sim O4A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C47A) = Uanis(C48A) = Uanis(C49A)
Uanis(C47A) = Uanis(C47)
Uanis(C48A) = Uanis(C48)
Uanis(C49A) = Uanis(C49)
5. Rigid body (RIGU) restrains
 C50, C51, C52, C53, C54, C55, C56
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(C30A)=Sof(C31A)=Sof(C32A)=Sof(H32D)=Sof(H32E)=Sof(H32F)=Sof(C33A)=
 Sof(H33D)=Sof(H33E)=Sof(H33F)=Sof(C34A)=Sof(H34D)=Sof(H34E)=Sof(H34F)=
 Sof(C35A)=Sof(H35D)=Sof(H35E)=Sof(H35F)=1-FVAR(1)
 Sof(C30)=Sof(C31)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=Sof(C33)=Sof(H33A)=
 Sof(H33B)=Sof(H33C)=Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=Sof(C35)=Sof(H35A)=
 Sof(H35B)=Sof(H35C)=FVAR(1)
 Fixed Sof: H27(0.55) H27A(0.45) H46A(0.75) H46B(0.75) H46C(0.25) H46D(0.25)
 O1(0.5) O4(0.5) C28(0.55) H28A(0.55) H28B(0.55) H28C(0.55) C29(0.55)
 H29A(0.55) H29B(0.55) H29C(0.55) C36(0.5) C37(0.5) C38(0.5) H38A(0.5)
 H38B(0.5) H38C(0.5) C39(0.5) H39A(0.5) H39B(0.5) H39C(0.5) C40(0.5) H40A(0.5)
 H40B(0.5) H40C(0.5) C41(0.5) H41A(0.5) H41B(0.5) H41C(0.5) C47(0.75)
 H47A(0.75) H47B(0.75) C48(0.75) H48A(0.75) H48B(0.75) C49(0.75) H49A(0.75)
 H49B(0.75) H49C(0.75) O1A(0.5) O4A(0.5) C28A(0.45) H28D(0.45) H28E(0.45)
 H28F(0.45) C29A(0.45) H29D(0.45) H29E(0.45) H29F(0.45) C36A(0.5) C37A(0.5)
 C38A(0.5) H38D(0.5) H38E(0.5) H38F(0.5) C39A(0.5) H39D(0.5) H39E(0.5)
 H39F(0.5) C40A(0.5) H40D(0.5) H40E(0.5) H40F(0.5) C41A(0.5) H41D(0.5)
 H41E(0.5) H41F(0.5) C47A(0.25) H47C(0.25) H47D(0.25) C48A(0.25) H48C(0.25)
 H48D(0.25) C49A(0.25) H49D(0.25) H49E(0.25) H49F(0.25) C50(0.5) H50A(0.5)
 H50B(0.5) H50C(0.5) C51(0.5) C52(0.5) H52(0.5) C53(0.5) H53(0.5) C54(0.5)
 H54(0.5) C55(0.5) H55(0.5) C56(0.5) H56(0.5)
7.a Ternary CH refined with riding coordinates:
 C12(H12), C15(H15), C24(H24), C27(H27), C27(H27A), C43(H43)
7.b Secondary CH2 refined with riding coordinates:
 C46(H46A,H46B), C46(H46C,H46D), C47(H47A,H47B), C48(H48A,H48B), C47A(H47C,
 H47D), C48A(H48C,H48D)
7.c Me refined with riding coordinates:
 C38(H38A,H38B,H38C), C38A(H38D,H38E,H38F)
7.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C9(H9), C10(H10), C20(H20), C21(H21), C22(H22), C52(H52),
 C53(H53), C54(H54), C55(H55), C56(H56)
7.e Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C),
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C28(H28A,H28B,H28C), C29(H29A,
 H29B,H29C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C),
 C35(H35A,H35B,H35C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C41(H41A,H41B,
 H41C), C49(H49A,H49B,H49C), C28A(H28D,H28E,H28F), C29A(H29D,H29E,H29F),
 C32A(H32D,H32E,H32F), C33A(H33D,H33E,H33F), C34A(H34D,H34E,H34F), C35A(H35D,
 H35E,H35F), C39A(H39D,H39E,H39F), C40A(H40D,H40E,H40F), C41A(H41D,H41E,H41F),
 C49A(H49D,H49E,H49F), C50(H50A,H50B,H50C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.49105(5) 0.37652(2) 0.73258(3) 0.02543(16) Uani 1 1 d D . . . .
O2 O 0.25324(14) 0.37306(9) 0.57075(9) 0.0551(5) Uani 1 1 d D . . . .
O3 O 0.47013(15) 0.25779(7) 0.79297(10) 0.0508(4) Uani 1 1 d D . . . .
N1 N 0.49395(14) 0.40607(8) 0.83163(9) 0.0361(4) Uani 1 1 d . . . . .
N2 N 0.67027(13) 0.36985(7) 0.74320(8) 0.0297(3) Uani 1 1 d . . . . .
N3 N 0.39603(14) 0.31854(7) 0.66536(9) 0.0327(4) Uani 1 1 d . . . . .
C1 C 0.5741(3) 0.4017(2) 0.95660(15) 0.1046(16) Uani 1 1 d . . . . .
H1A H 0.5218 0.4328 0.9602 0.157 Uiso 1 1 calc GR . . . .
H1B H 0.6499 0.4107 0.9819 0.157 Uiso 1 1 calc GR . . . .
H1C H 0.5450 0.3680 0.9757 0.157 Uiso 1 1 calc GR . . . .
C2 C 0.5828(2) 0.39171(13) 0.88055(11) 0.0503(6) Uani 1 1 d . . . . .
C3 C 0.68784(19) 0.36793(11) 0.86796(12) 0.0461(6) Uani 1 1 d . . . . .
H3 H 0.7354 0.3533 0.9070 0.055 Uiso 1 1 calc R . . . .
C4 C 0.73251(17) 0.36269(9) 0.80573(11) 0.0363(4) Uani 1 1 d . . . . .
C5 C 0.86214(19) 0.35012(13) 0.81432(14) 0.0526(6) Uani 1 1 d . . . . .
H5A H 0.8739 0.3098 0.8123 0.079 Uiso 1 1 calc GR . . . .
H5B H 0.9001 0.3643 0.8585 0.079 Uiso 1 1 calc GR . . . .
H5C H 0.8945 0.3683 0.7777 0.079 Uiso 1 1 calc GR . . . .
C6 C 0.72825(17) 0.37094(10) 0.68318(11) 0.0361(4) Uani 1 1 d . . . . .
C7 C 0.7470(2) 0.42416(12) 0.65402(14) 0.0513(6) Uani 1 1 d . . . . .
C8 C 0.7967(3) 0.42557(16) 0.59353(17) 0.0758(10) Uani 1 1 d . . . . .
H8 H 0.8097 0.4605 0.5739 0.091 Uiso 1 1 calc R . . . .
C9 C 0.8267(3) 0.37690(18) 0.56242(18) 0.0824(11) Uani 1 1 d . . . . .
H9 H 0.8598 0.3789 0.5221 0.099 Uiso 1 1 calc R . . . .
C10 C 0.8079(2) 0.32531(15) 0.59068(15) 0.0650(8) Uani 1 1 d . . . . .
H10 H 0.8280 0.2924 0.5690 0.078 Uiso 1 1 calc R . . . .
C11 C 0.75913(18) 0.32076(11) 0.65175(12) 0.0440(5) Uani 1 1 d . . . . .
C12 C 0.7172(3) 0.47879(12) 0.68784(18) 0.0703(9) Uani 1 1 d . . . . .
H12 H 0.6463 0.4718 0.7078 0.084 Uiso 1 1 calc R . . . .
C13 C 0.8127(5) 0.49503(17) 0.7472(2) 0.1145(18) Uani 1 1 d . . . . .
H13A H 0.8179 0.4668 0.7831 0.172 Uiso 1 1 calc GR . . . .
H13B H 0.7948 0.5312 0.7656 0.172 Uiso 1 1 calc GR . . . .
H13C H 0.8858 0.4974 0.7304 0.172 Uiso 1 1 calc GR . . . .
C14 C 0.6922(4) 0.52839(15) 0.6380(2) 0.0909(12) Uani 1 1 d . . . . .
H14A H 0.7618 0.5382 0.6201 0.136 Uiso 1 1 calc GR . . . .
H14B H 0.6667 0.5605 0.6621 0.136 Uiso 1 1 calc GR . . . .
H14C H 0.6321 0.5179 0.6002 0.136 Uiso 1 1 calc GR . . . .
C15 C 0.7412(2) 0.26267(11) 0.68051(16) 0.0554(7) Uani 1 1 d . . . . .
H15 H 0.7113 0.2676 0.7244 0.067 Uiso 1 1 calc R . . . .
C16 C 0.6517(3) 0.22816(14) 0.6313(2) 0.0788(11) Uani 1 1 d . . . . .
H16A H 0.5783 0.2479 0.6240 0.118 Uiso 1 1 calc GR . . . .
H16B H 0.6421 0.1915 0.6514 0.118 Uiso 1 1 calc GR . . . .
H16C H 0.6784 0.2234 0.5876 0.118 Uiso 1 1 calc GR . . . .
C17 C 0.8557(3) 0.22872(17) 0.6959(3) 0.0942(13) Uani 1 1 d . . . . .
H17A H 0.8828 0.2203 0.6531 0.141 Uiso 1 1 calc GR . . . .
H17B H 0.8423 0.1939 0.7190 0.141 Uiso 1 1 calc GR . . . .
H17C H 0.9135 0.2508 0.7253 0.141 Uiso 1 1 calc GR . . . .
C18 C 0.4024(2) 0.44112(12) 0.85128(12) 0.0502(6) Uani 1 1 d . . . . .
C19 C 0.3009(2) 0.41612(15) 0.86761(14) 0.0600(7) Uani 1 1 d . . . . .
C20 C 0.2102(3) 0.4521(2) 0.88033(19) 0.0861(12) Uani 1 1 d . . . . .
H20 H 0.1415 0.4364 0.8906 0.103 Uiso 1 1 calc R . . . .
C21 C 0.2217(4) 0.5103(2) 0.8778(2) 0.1025(15) Uani 1 1 d . . . . .
H21 H 0.1604 0.5335 0.8858 0.123 Uiso 1 1 calc R . . . .
C22 C 0.3228(3) 0.53436(18) 0.8634(2) 0.0931(13) Uani 1 1 d . . . . .
H22 H 0.3293 0.5738 0.8622 0.112 Uiso 1 1 calc R . . . .
C23 C 0.4162(3) 0.50063(14) 0.85058(17) 0.0679(9) Uani 1 1 d . . . . .
C24 C 0.2869(2) 0.35265(15) 0.87482(14) 0.0623(8) Uani 1 1 d . . . . .
H24 H 0.3616 0.3353 0.8694 0.075 Uiso 1 1 calc R . . . .
C25 C 0.2620(4) 0.3356(2) 0.9475(2) 0.1109(16) Uani 1 1 d . . . . .
H25A H 0.3235 0.3495 0.9825 0.166 Uiso 1 1 calc GR . . . .
H25B H 0.2579 0.2949 0.9506 0.166 Uiso 1 1 calc GR . . . .
H25C H 0.1891 0.3518 0.9548 0.166 Uiso 1 1 calc GR . . . .
C26 C 0.1938(3) 0.32649(17) 0.81903(19) 0.0780(9) Uani 1 1 d . . . . .
H26A H 0.1205 0.3452 0.8195 0.117 Uiso 1 1 calc GR . . . .
H26B H 0.1860 0.2867 0.8285 0.117 Uiso 1 1 calc GR . . . .
H26C H 0.2166 0.3311 0.7742 0.117 Uiso 1 1 calc GR . . . .
C27 C 0.5274(3) 0.52947(14) 0.8371(2) 0.0766(10) Uani 1 1 d D . . . .
H27 H 0.5824 0.4990 0.8310 0.092 Uiso 0.55 1 calc R . P A 1
H27A H 0.5611 0.5080 0.8021 0.092 Uiso 0.45 1 calc R . P B 2
C42 C 0.35775(19) 0.26788(9) 0.66826(13) 0.0417(5) Uani 1 1 d . . . . .
C43 C 0.2711(2) 0.24112(13) 0.61017(17) 0.0609(7) Uani 1 1 d . . . . .
H43 H 0.2526 0.2693 0.5729 0.073 Uiso 1 1 calc R . . . .
C44 C 0.1579(3) 0.22620(16) 0.6367(2) 0.0778(10) Uani 1 1 d . . . . .
H44A H 0.1738 0.1984 0.6731 0.117 Uiso 1 1 calc GR . . . .
H44B H 0.1026 0.2110 0.5991 0.117 Uiso 1 1 calc GR . . . .
H44C H 0.1262 0.2598 0.6544 0.117 Uiso 1 1 calc GR . . . .
C45 C 0.3236(3) 0.18884(17) 0.5798(2) 0.1006(15) Uani 1 1 d . . . . .
H45A H 0.3944 0.1995 0.5637 0.151 Uiso 1 1 calc GR . . . .
H45B H 0.2690 0.1741 0.5416 0.151 Uiso 1 1 calc GR . . . .
H45C H 0.3404 0.1602 0.6151 0.151 Uiso 1 1 calc GR . . . .
C46 C 0.4625(3) 0.3572(2) 0.55244(14) 0.0961(15) Uani 1 1 d D . . . .
H46A H 0.4963 0.3945 0.5481 0.115 Uiso 0.75 1 calc R . P C 1
H46B H 0.5250 0.3331 0.5752 0.115 Uiso 0.75 1 calc R . P C 1
H46C H 0.4669 0.3933 0.5289 0.115 Uiso 0.25 1 calc R . P D 2
H46D H 0.5389 0.3499 0.5794 0.115 Uiso 0.25 1 calc R . P D 2
B1 B 0.3717(2) 0.36389(12) 0.60519(12) 0.0397(5) Uani 1 1 d D . . . .
B2 B 0.4055(2) 0.23304(11) 0.73658(18) 0.0491(7) Uani 1 1 d D . . . .
O1 O 0.3843(6) 0.4147(3) 0.6567(4) 0.0396(16) Uani 0.5 1 d D . P E 1
O4 O 0.3888(13) 0.17518(18) 0.7336(5) 0.059(2) Uani 0.5 1 d D U P F 1
C28 C 0.5198(7) 0.5695(3) 0.7708(4) 0.0831(19) Uani 0.55 1 d D U P G 1
H28A H 0.5007 0.5470 0.7293 0.125 Uiso 0.55 1 calc GR . P G 1
H28B H 0.5936 0.5879 0.7709 0.125 Uiso 0.55 1 calc GR . P G 1
H28C H 0.4604 0.5977 0.7721 0.125 Uiso 0.55 1 calc GR . P G 1
C29 C 0.5892(5) 0.5678(3) 0.8983(4) 0.0721(16) Uani 0.55 1 d D U P G 1
H29A H 0.5395 0.5993 0.9049 0.108 Uiso 0.55 1 calc GR . P G 1
H29B H 0.6616 0.5818 0.8871 0.108 Uiso 0.55 1 calc GR . P G 1
H29C H 0.6044 0.5457 0.9403 0.108 Uiso 0.55 1 calc GR . P G 1
C30 C 0.2915(6) 0.4556(2) 0.6320(3) 0.0579(15) Uani 0.578(7) 1 d D U P E 1
C31 C 0.1929(8) 0.4172(4) 0.5970(5) 0.066(2) Uani 0.578(7) 1 d D U P E 1
C32 C 0.2526(6) 0.4871(3) 0.6926(3) 0.082(2) Uani 0.578(7) 1 d D U P E 1
H32A H 0.2327 0.4601 0.7257 0.123 Uiso 0.578(7) 1 calc GR . P E 1
H32B H 0.1858 0.5102 0.6756 0.123 Uiso 0.578(7) 1 calc GR . P E 1
H32C H 0.3150 0.5110 0.7146 0.123 Uiso 0.578(7) 1 calc GR . P E 1
C33 C 0.3311(6) 0.4989(2) 0.5819(4) 0.0720(19) Uani 0.578(7) 1 d D U P E 1
H33A H 0.4018 0.5169 0.6039 0.108 Uiso 0.578(7) 1 calc GR . P E 1
H33B H 0.2715 0.5271 0.5701 0.108 Uiso 0.578(7) 1 calc GR . P E 1
H33C H 0.3448 0.4798 0.5405 0.108 Uiso 0.578(7) 1 calc GR . P E 1
C34 C 0.1217(5) 0.3869(3) 0.6446(3) 0.0660(18) Uani 0.578(7) 1 d D . P E 1
H34A H 0.0760 0.3574 0.6191 0.099 Uiso 0.578(7) 1 calc GR . P E 1
H34B H 0.0708 0.4136 0.6618 0.099 Uiso 0.578(7) 1 calc GR . P E 1
H34C H 0.1732 0.3704 0.6830 0.099 Uiso 0.578(7) 1 calc GR . P E 1
C35 C 0.1129(8) 0.4388(4) 0.5308(4) 0.075(2) Uani 0.578(7) 1 d D . P E 1
H35A H 0.1589 0.4462 0.4951 0.113 Uiso 0.578(7) 1 calc GR . P E 1
H35B H 0.0748 0.4732 0.5414 0.113 Uiso 0.578(7) 1 calc GR . P E 1
H35C H 0.0552 0.4105 0.5149 0.113 Uiso 0.578(7) 1 calc GR . P E 1
C36 C 0.5124(11) 0.2069(5) 0.8351(7) 0.055(3) Uani 0.5 1 d D . P F 1
C37 C 0.4277(10) 0.1587(4) 0.8055(7) 0.061(3) Uani 0.5 1 d D . P F 1
C38 C 0.6379(8) 0.1983(6) 0.8254(11) 0.077(4) Uani 0.5 1 d D . P F 1
H38A H 0.6696 0.1657 0.8517 0.116 Uiso 0.5 1 calc R . P F 1
H38B H 0.6409 0.1922 0.7770 0.116 Uiso 0.5 1 calc R . P F 1
H38C H 0.6828 0.2314 0.8413 0.116 Uiso 0.5 1 calc R . P F 1
C39 C 0.511(2) 0.2225(5) 0.9100(7) 0.078(4) Uani 0.5 1 d D . P F 1
H39A H 0.5705 0.2505 0.9245 0.117 Uiso 0.5 1 calc GR . P F 1
H39B H 0.5264 0.1893 0.9386 0.117 Uiso 0.5 1 calc GR . P F 1
H39C H 0.4363 0.2378 0.9146 0.117 Uiso 0.5 1 calc GR . P F 1
C40 C 0.3193(13) 0.1551(8) 0.8388(9) 0.086(4) Uani 0.5 1 d D . P F 1
H40A H 0.2835 0.1919 0.8381 0.129 Uiso 0.5 1 calc GR . P F 1
H40B H 0.3401 0.1425 0.8861 0.129 Uiso 0.5 1 calc GR . P F 1
H40C H 0.2655 0.1286 0.8135 0.129 Uiso 0.5 1 calc GR . P F 1
C41 C 0.4819(13) 0.0993(4) 0.8032(7) 0.089(4) Uani 0.5 1 d D . P F 1
H41A H 0.4255 0.0738 0.7782 0.133 Uiso 0.5 1 calc GR . P F 1
H41B H 0.5054 0.0855 0.8498 0.133 Uiso 0.5 1 calc GR . P F 1
H41C H 0.5488 0.1014 0.7801 0.133 Uiso 0.5 1 calc GR . P F 1
C47 C 0.4289(5) 0.3353(2) 0.48208(18) 0.0936(17) Uani 0.75 1 d D . P H 1
H47A H 0.3628 0.3569 0.4588 0.112 Uiso 0.75 1 calc R . P H 1
H47B H 0.4042 0.2960 0.4847 0.112 Uiso 0.75 1 calc R . P H 1
C48 C 0.5255(4) 0.3380(2) 0.4393(2) 0.0800(12) Uani 0.75 1 d D . P H 1
H48A H 0.5372 0.3773 0.4268 0.096 Uiso 0.75 1 calc R . P H 1
H48B H 0.5973 0.3246 0.4671 0.096 Uiso 0.75 1 calc R . P H 1
C49 C 0.5004(6) 0.3039(4) 0.3759(3) 0.147(3) Uani 0.75 1 d D . P H 1
H49A H 0.5513 0.3152 0.3442 0.221 Uiso 0.75 1 calc GR . P H 1
H49B H 0.4208 0.3097 0.3546 0.221 Uiso 0.75 1 calc GR . P H 1
H49C H 0.5127 0.2644 0.3874 0.221 Uiso 0.75 1 calc GR . P H 1
O1A O 0.4113(6) 0.4183(3) 0.6453(4) 0.0438(19) Uani 0.5 1 d D . P E 2
O4A O 0.3859(15) 0.1781(2) 0.7558(5) 0.072(3) Uani 0.5 1 d D U P F 2
C28A C 0.4920(9) 0.5860(3) 0.8102(7) 0.109(3) Uani 0.45 1 d D U P G 2
H28D H 0.4175 0.5835 0.7805 0.163 Uiso 0.45 1 calc GR . P G 2
H28E H 0.5489 0.6004 0.7840 0.163 Uiso 0.45 1 calc GR . P G 2
H28F H 0.4862 0.6112 0.8483 0.163 Uiso 0.45 1 calc GR . P G 2
C29A C 0.6081(7) 0.5247(4) 0.9088(5) 0.097(3) Uani 0.45 1 d D U P G 2
H29D H 0.5658 0.5360 0.9449 0.145 Uiso 0.45 1 calc GR . P G 2
H29E H 0.6746 0.5490 0.9094 0.145 Uiso 0.45 1 calc GR . P G 2
H29F H 0.6338 0.4860 0.9163 0.145 Uiso 0.45 1 calc GR . P G 2
C30A C 0.3373(7) 0.4617(3) 0.6136(5) 0.060(2) Uani 0.422(7) 1 d D U P E 2
C31A C 0.2199(10) 0.4269(5) 0.5994(6) 0.061(3) Uani 0.422(7) 1 d D U P E 2
C32A C 0.3451(8) 0.5089(3) 0.6673(5) 0.079(3) Uani 0.422(7) 1 d D U P E 2
H32D H 0.2909 0.5386 0.6505 0.119 Uiso 0.422(7) 1 calc GR . P E 2
H32E H 0.4229 0.5241 0.6754 0.119 Uiso 0.422(7) 1 calc GR . P E 2
H32F H 0.3265 0.4940 0.7100 0.119 Uiso 0.422(7) 1 calc GR . P E 2
C33A C 0.3780(6) 0.4806(4) 0.5485(4) 0.062(2) Uani 0.422(7) 1 d D U P E 2
H33D H 0.3722 0.4495 0.5161 0.094 Uiso 0.422(7) 1 calc GR . P E 2
H33E H 0.4577 0.4929 0.5592 0.094 Uiso 0.422(7) 1 calc GR . P E 2
H33F H 0.3302 0.5115 0.5282 0.094 Uiso 0.422(7) 1 calc GR . P E 2
C34A C 0.1637(7) 0.4220(4) 0.6654(4) 0.061(2) Uani 0.422(7) 1 d D . P E 2
H34D H 0.0954 0.3984 0.6559 0.092 Uiso 0.422(7) 1 calc GR . P E 2
H34E H 0.1421 0.4591 0.6793 0.092 Uiso 0.422(7) 1 calc GR . P E 2
H34F H 0.2185 0.4053 0.7021 0.092 Uiso 0.422(7) 1 calc GR . P E 2
C35A C 0.1265(8) 0.4596(4) 0.5489(5) 0.050(2) Uani 0.422(7) 1 d D . P E 2
H35D H 0.1504 0.4622 0.5041 0.075 Uiso 0.422(7) 1 calc GR . P E 2
H35E H 0.1177 0.4972 0.5667 0.075 Uiso 0.422(7) 1 calc GR . P E 2
H35F H 0.0534 0.4398 0.5446 0.075 Uiso 0.422(7) 1 calc GR . P E 2
C36A C 0.5159(11) 0.2173(5) 0.8490(7) 0.059(4) Uani 0.5 1 d D . P F 2
C37A C 0.4283(11) 0.1675(4) 0.8289(7) 0.074(4) Uani 0.5 1 d D . P F 2
C38A C 0.6392(13) 0.2029(9) 0.8383(12) 0.097(6) Uani 0.5 1 d D . P F 2
H38D H 0.6732 0.1765 0.8735 0.146 Uiso 0.5 1 calc R . P F 2
H38E H 0.6371 0.1860 0.7932 0.146 Uiso 0.5 1 calc R . P F 2
H38F H 0.6853 0.2369 0.8414 0.146 Uiso 0.5 1 calc R . P F 2
C39A C 0.5171(19) 0.2423(5) 0.9197(6) 0.081(4) Uani 0.5 1 d D . P F 2
H39D H 0.5637 0.2762 0.9243 0.122 Uiso 0.5 1 calc GR . P F 2
H39E H 0.5495 0.2153 0.9545 0.122 Uiso 0.5 1 calc GR . P F 2
H39F H 0.4387 0.2515 0.9256 0.122 Uiso 0.5 1 calc GR . P F 2
C40A C 0.3211(16) 0.1693(10) 0.8639(10) 0.117(8) Uani 0.5 1 d D . P F 2
H40D H 0.3441 0.1653 0.9133 0.175 Uiso 0.5 1 calc GR . P F 2
H40E H 0.2695 0.1387 0.8467 0.175 Uiso 0.5 1 calc GR . P F 2
H40F H 0.2817 0.2050 0.8540 0.175 Uiso 0.5 1 calc GR . P F 2
C41A C 0.4897(16) 0.1099(5) 0.8399(9) 0.133(7) Uani 0.5 1 d D . P F 2
H41D H 0.5526 0.1085 0.8135 0.199 Uiso 0.5 1 calc GR . P F 2
H41E H 0.4350 0.0801 0.8246 0.199 Uiso 0.5 1 calc GR . P F 2
H41F H 0.5200 0.1049 0.8883 0.199 Uiso 0.5 1 calc GR . P F 2
C47A C 0.4378(16) 0.3123(5) 0.4989(5) 0.0936(17) Uani 0.25 1 d D . P H 2
H47C H 0.3613 0.3222 0.4738 0.112 Uiso 0.25 1 calc R . P H 2
H47D H 0.4259 0.2785 0.5253 0.112 Uiso 0.25 1 calc R . P H 2
C48A C 0.5010(13) 0.2910(6) 0.4438(5) 0.0800(12) Uani 0.25 1 d D . P H 2
H48C H 0.5843 0.2955 0.4592 0.096 Uiso 0.25 1 calc R . P H 2
H48D H 0.4852 0.2507 0.4368 0.096 Uiso 0.25 1 calc R . P H 2
C49A C 0.4677(17) 0.3209(10) 0.3771(5) 0.147(3) Uani 0.25 1 d D . P H 2
H49D H 0.5175 0.3089 0.3451 0.221 Uiso 0.25 1 calc GR . P H 2
H49E H 0.4759 0.3612 0.3845 0.221 Uiso 0.25 1 calc GR . P H 2
H49F H 0.3881 0.3122 0.3582 0.221 Uiso 0.25 1 calc GR . P H 2
C50 C -0.0717(7) 0.5797(3) 0.9213(5) 0.075(2) Uani 0.5 1 d D U P I -1
H50A H -0.0128 0.6086 0.9237 0.112 Uiso 0.5 1 calc GR . P I -1
H50B H -0.1391 0.5949 0.9374 0.112 Uiso 0.5 1 calc GR . P I -1
H50C H -0.0928 0.5671 0.8740 0.112 Uiso 0.5 1 calc GR . P I -1
C51 C -0.0248(5) 0.5300(3) 0.9665(3) 0.0524(12) Uani 0.5 1 d D U P I -1
C52 C 0.0666(8) 0.5378(5) 1.0197(4) 0.066(2) Uani 0.5 1 d D U P I -1
H52 H 0.0997 0.5737 1.0277 0.079 Uiso 0.5 1 calc R . P I -1
C53 C 0.1098(7) 0.4929(4) 1.0611(4) 0.0772(19) Uani 0.5 1 d D U P I -1
H53 H 0.1718 0.4989 1.0971 0.093 Uiso 0.5 1 calc R . P I -1
C54 C 0.0628(7) 0.4391(4) 1.0503(4) 0.0700(19) Uani 0.5 1 d D U P I -1
H54 H 0.0928 0.4091 1.0789 0.084 Uiso 0.5 1 calc R . P I -1
C55 C -0.0293(5) 0.4301(3) 0.9966(3) 0.0590(14) Uani 0.5 1 d D U P I -1
H55 H -0.0620 0.3942 0.9884 0.071 Uiso 0.5 1 calc R . P I -1
C56 C -0.0722(7) 0.4766(3) 0.9549(4) 0.0474(15) Uani 0.5 1 d D U P I -1
H56 H -0.1339 0.4711 0.9187 0.057 Uiso 0.5 1 calc R . P I -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 N1 2.0463(17) . ?
Mg1 N2 2.0640(16) . ?
Mg1 N3 2.0784(17) . ?
Mg1 O1 1.982(6) . ?
Mg1 O1A 2.049(6) . ?
O2 B1 1.446(3) . ?
O2 C31 1.396(9) . ?
O2 C31A 1.462(11) . ?
O3 B2 1.357(4) . ?
O3 C36 1.488(10) . ?
O3 C36A 1.480(10) . ?
N1 C2 1.329(3) . ?
N1 C18 1.445(3) . ?
N2 C4 1.322(3) . ?
N2 C6 1.442(2) . ?
N3 C42 1.276(3) . ?
N3 B1 1.576(3) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.520(3) . ?
C2 C3 1.400(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.400(3) . ?
C4 C5 1.517(3) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.406(3) . ?
C6 C11 1.403(3) . ?
C7 C8 1.395(4) . ?
C7 C12 1.509(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.366(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.364(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.403(3) . ?
C11 C15 1.504(4) . ?
C12 H12 0.9800 . ?
C12 C13 1.514(6) . ?
C12 C14 1.515(5) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15 0.9800 . ?
C15 C16 1.527(4) . ?
C15 C17 1.539(4) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.400(4) . ?
C18 C23 1.409(4) . ?
C19 C20 1.405(4) . ?
C19 C24 1.510(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.377(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.373(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.399(4) . ?
C23 C27 1.519(5) . ?
C24 H24 0.9800 . ?
C24 C25 1.545(4) . ?
C24 C26 1.531(5) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27 0.9800 . ?
C27 H27A 0.9800 . ?
C27 C28 1.589(8) . ?
C27 C29 1.572(6) . ?
C27 C28A 1.463(10) . ?
C27 C29A 1.554(10) . ?
C42 C43 1.523(3) . ?
C42 B2 1.584(4) . ?
C43 H43 0.9800 . ?
C43 C44 1.529(4) . ?
C43 C45 1.534(4) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 H46C 0.9700 . ?
C46 H46D 0.9700 . ?
C46 B1 1.596(4) . ?
C46 C47 1.457(4) . ?
C46 C47A 1.481(5) . ?
B1 O1 1.552(8) . ?
B1 O1A 1.530(9) . ?
B2 O4 1.374(4) . ?
B2 O4A 1.375(4) . ?
O1 C30 1.466(8) . ?
O4 C37 1.451(11) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C31 1.529(10) . ?
C30 C32 1.523(8) . ?
C30 C33 1.532(8) . ?
C31 C34 1.519(9) . ?
C31 C35 1.546(9) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 C37 1.550(11) . ?
C36 C38 1.514(11) . ?
C36 C39 1.507(12) . ?
C37 C40 1.511(11) . ?
C37 C41 1.536(10) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 C48 1.504(5) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 C49 1.461(5) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
O1A C30A 1.410(9) . ?
O4A C37A 1.450(11) . ?
C28A H28D 0.9600 . ?
C28A H28E 0.9600 . ?
C28A H28F 0.9600 . ?
C29A H29D 0.9600 . ?
C29A H29E 0.9600 . ?
C29A H29F 0.9600 . ?
C30A C31A 1.574(12) . ?
C30A C32A 1.520(11) . ?
C30A C33A 1.492(10) . ?
C31A C34A 1.539(12) . ?
C31A C35A 1.544(11) . ?
C32A H32D 0.9600 . ?
C32A H32E 0.9600 . ?
C32A H32F 0.9600 . ?
C33A H33D 0.9600 . ?
C33A H33E 0.9600 . ?
C33A H33F 0.9600 . ?
C34A H34D 0.9600 . ?
C34A H34E 0.9600 . ?
C34A H34F 0.9600 . ?
C35A H35D 0.9600 . ?
C35A H35E 0.9600 . ?
C35A H35F 0.9600 . ?
C36A C37A 1.558(12) . ?
C36A C38A 1.519(11) . ?
C36A C39A 1.496(12) . ?
C37A C40A 1.516(12) . ?
C37A C41A 1.530(11) . ?
C38A H38D 0.9600 . ?
C38A H38E 0.9600 . ?
C38A H38F 0.9600 . ?
C39A H39D 0.9600 . ?
C39A H39E 0.9600 . ?
C39A H39F 0.9600 . ?
C40A H40D 0.9600 . ?
C40A H40E 0.9600 . ?
C40A H40F 0.9600 . ?
C41A H41D 0.9600 . ?
C41A H41E 0.9600 . ?
C41A H41F 0.9600 . ?
C47A H47C 0.9700 . ?
C47A H47D 0.9700 . ?
C47A C48A 1.483(5) . ?
C48A H48C 0.9700 . ?
C48A H48D 0.9700 . ?
C48A C49A 1.473(5) . ?
C49A H49D 0.9600 . ?
C49A H49E 0.9600 . ?
C49A H49F 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C50 C51 1.509(10) . ?
C51 C52 1.370(9) . ?
C51 C56 1.375(8) . ?
C52 H52 0.9300 . ?
C52 C53 1.373(10) . ?
C53 H53 0.9300 . ?
C53 C54 1.381(10) . ?
C54 H54 0.9300 . ?
C54 C55 1.385(8) . ?
C55 H55 0.9300 . ?
C55 C56 1.403(9) . ?
C56 H56 0.9300 . ?

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
N1 Mg1 N2 94.03(7) . . ?
N1 Mg1 N3 137.93(8) . . ?
N1 Mg1 O1A 123.7(2) . . ?
N2 Mg1 N3 115.87(7) . . ?
O1 Mg1 N1 117.5(2) . . ?
O1 Mg1 N2 127.4(2) . . ?
O1 Mg1 N3 67.9(2) . . ?
O1A Mg1 N2 115.6(2) . . ?
O1A Mg1 N3 70.7(2) . . ?
B1 O2 C31A 104.1(5) . . ?
C31 O2 B1 116.0(4) . . ?
B2 O3 C36 101.0(5) . . ?
B2 O3 C36A 114.0(5) . . ?
C2 N1 Mg1 118.77(14) . . ?
C2 N1 C18 118.27(18) . . ?
C18 N1 Mg1 122.95(14) . . ?
C4 N2 Mg1 119.52(13) . . ?
C4 N2 C6 119.49(16) . . ?
C6 N2 Mg1 120.95(13) . . ?
C42 N3 Mg1 137.51(16) . . ?
C42 N3 B1 130.05(19) . . ?
B1 N3 Mg1 92.13(12) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N1 C2 C1 119.5(2) . . ?
N1 C2 C3 125.0(2) . . ?
C3 C2 C1 115.6(2) . . ?
C2 C3 H3 115.0 . . ?
C2 C3 C4 130.1(2) . . ?
C4 C3 H3 115.0 . . ?
N2 C4 C3 124.25(18) . . ?
N2 C4 C5 120.7(2) . . ?
C3 C4 C5 115.04(19) . . ?
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 . . ?
C7 C6 N2 117.86(19) . . ?
C11 C6 N2 121.7(2) . . ?
C11 C6 C7 120.3(2) . . ?
C6 C7 C12 121.3(2) . . ?
C8 C7 C6 118.4(3) . . ?
C8 C7 C12 120.3(3) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 C7 121.7(3) . . ?
C9 C8 H8 119.1 . . ?
C8 C9 H9 120.1 . . ?
C10 C9 C8 119.8(3) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 H10 119.2 . . ?
C9 C10 C11 121.5(3) . . ?
C11 C10 H10 119.2 . . ?
C6 C11 C10 118.3(3) . . ?
C6 C11 C15 122.7(2) . . ?
C10 C11 C15 119.0(2) . . ?
C7 C12 H12 107.3 . . ?
C7 C12 C13 110.9(3) . . ?
C7 C12 C14 114.1(3) . . ?
C13 C12 H12 107.3 . . ?
C13 C12 C14 109.6(3) . . ?
C14 C12 H12 107.3 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15 108.0 . . ?
C11 C15 C16 111.7(3) . . ?
C11 C15 C17 112.1(3) . . ?
C16 C15 H15 108.0 . . ?
C16 C15 C17 109.0(3) . . ?
C17 C15 H15 108.0 . . ?
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 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 N1 120.3(2) . . ?
C19 C18 C23 121.3(2) . . ?
C23 C18 N1 118.3(2) . . ?
C18 C19 C20 118.1(3) . . ?
C18 C19 C24 122.9(2) . . ?
C20 C19 C24 118.9(3) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 C19 120.8(4) . . ?
C21 C20 H20 119.6 . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.5(3) . . ?
C22 C21 H21 119.7 . . ?
C21 C22 H22 119.4 . . ?
C21 C22 C23 121.2(4) . . ?
C23 C22 H22 119.4 . . ?
C18 C23 C27 123.1(2) . . ?
C22 C23 C18 118.0(3) . . ?
C22 C23 C27 118.9(3) . . ?
C19 C24 H24 106.9 . . ?
C19 C24 C25 112.4(3) . . ?
C19 C24 C26 113.9(3) . . ?
C25 C24 H24 106.9 . . ?
C26 C24 H24 106.9 . . ?
C26 C24 C25 109.3(3) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27 106.5 . . ?
C23 C27 H27A 109.8 . . ?
C23 C27 C28 118.0(4) . . ?
C23 C27 C29 114.9(3) . . ?
C23 C27 C29A 102.6(5) . . ?
C28 C27 H27 106.5 . . ?
C29 C27 H27 106.5 . . ?
C29 C27 C28 103.6(4) . . ?
C28A C27 C23 105.7(5) . . ?
C28A C27 H27A 109.8 . . ?
C28A C27 C29A 118.8(6) . . ?
C29A C27 H27A 109.8 . . ?
N3 C42 C43 123.1(2) . . ?
N3 C42 B2 116.3(2) . . ?
C43 C42 B2 120.6(2) . . ?
C42 C43 H43 108.0 . . ?
C42 C43 C44 110.1(2) . . ?
C42 C43 C45 111.2(3) . . ?
C44 C43 H43 108.0 . . ?
C44 C43 C45 111.4(3) . . ?
C45 C43 H43 108.0 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
H46A C46 H46B 106.6 . . ?
H46C C46 H46D 107.3 . . ?
B1 C46 H46A 106.7 . . ?
B1 C46 H46B 106.7 . . ?
B1 C46 H46C 108.1 . . ?
B1 C46 H46D 108.1 . . ?
C47 C46 H46A 106.7 . . ?
C47 C46 H46B 106.7 . . ?
C47 C46 B1 122.5(3) . . ?
C47A C46 H46C 108.1 . . ?
C47A C46 H46D 108.1 . . ?
C47A C46 B1 116.9(6) . . ?
O2 B1 N3 119.17(19) . . ?
O2 B1 C46 113.3(2) . . ?
O2 B1 O1 99.6(3) . . ?
O2 B1 O1A 107.2(3) . . ?
N3 B1 C46 110.9(2) . . ?
O1 B1 N3 93.0(3) . . ?
O1 B1 C46 119.4(3) . . ?
O1A B1 N3 100.5(3) . . ?
O1A B1 C46 103.7(4) . . ?
O3 B2 C42 122.0(2) . . ?
O3 B2 O4 120.9(5) . . ?
O3 B2 O4A 106.1(5) . . ?
O4 B2 C42 116.7(5) . . ?
O4A B2 C42 131.6(6) . . ?
B1 O1 Mg1 96.6(3) . . ?
C30 O1 Mg1 151.5(6) . . ?
C30 O1 B1 107.8(5) . . ?
B2 O4 C37 101.8(7) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O1 C30 C31 102.5(6) . . ?
O1 C30 C32 111.1(5) . . ?
O1 C30 C33 111.4(6) . . ?
C31 C30 C33 112.9(5) . . ?
C32 C30 C31 109.7(7) . . ?
C32 C30 C33 109.2(5) . . ?
O2 C31 C30 102.6(6) . . ?
O2 C31 C34 103.3(6) . . ?
O2 C31 C35 102.1(7) . . ?
C30 C31 C35 118.9(7) . . ?
C34 C31 C30 116.6(7) . . ?
C34 C31 C35 110.5(7) . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31 C35 H35A 109.5 . . ?
C31 C35 H35B 109.5 . . ?
C31 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O3 C36 C37 104.5(8) . . ?
O3 C36 C38 106.0(8) . . ?
O3 C36 C39 106.5(10) . . ?
C38 C36 C37 114.8(10) . . ?
C39 C36 C37 115.8(10) . . ?
C39 C36 C38 108.3(12) . . ?
O4 C37 C36 104.1(8) . . ?
O4 C37 C40 106.2(10) . . ?
O4 C37 C41 106.2(9) . . ?
C40 C37 C36 113.8(11) . . ?
C40 C37 C41 109.6(10) . . ?
C41 C37 C36 116.0(9) . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C41 H41A 109.5 . . ?
C37 C41 H41B 109.5 . . ?
C37 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C46 C47 H47A 108.9 . . ?
C46 C47 H47B 108.9 . . ?
C46 C47 C48 113.4(5) . . ?
H47A C47 H47B 107.7 . . ?
C48 C47 H47A 108.9 . . ?
C48 C47 H47B 108.9 . . ?
C47 C48 H48A 109.1 . . ?
C47 C48 H48B 109.1 . . ?
H48A C48 H48B 107.9 . . ?
C49 C48 C47 112.4(5) . . ?
C49 C48 H48A 109.1 . . ?
C49 C48 H48B 109.1 . . ?
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 . . ?
B1 O1A Mg1 94.7(3) . . ?
C30A O1A Mg1 150.6(7) . . ?
C30A O1A B1 105.7(6) . . ?
B2 O4A C37A 112.6(7) . . ?
C27 C28A H28D 109.5 . . ?
C27 C28A H28E 109.5 . . ?
C27 C28A H28F 109.5 . . ?
H28D C28A H28E 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C27 C29A H29D 109.5 . . ?
C27 C29A H29E 109.5 . . ?
C27 C29A H29F 109.5 . . ?
H29D C29A H29E 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
O1A C30A C31A 98.7(6) . . ?
O1A C30A C32A 105.3(7) . . ?
O1A C30A C33A 109.5(7) . . ?
C32A C30A C31A 116.9(8) . . ?
C33A C30A C31A 113.0(7) . . ?
C33A C30A C32A 112.1(7) . . ?
O2 C31A C30A 103.9(7) . . ?
O2 C31A C34A 115.3(8) . . ?
O2 C31A C35A 113.0(8) . . ?
C34A C31A C30A 111.5(8) . . ?
C34A C31A C35A 102.7(8) . . ?
C35A C31A C30A 110.6(8) . . ?
C30A C32A H32D 109.5 . . ?
C30A C32A H32E 109.5 . . ?
C30A C32A H32F 109.5 . . ?
H32D C32A H32E 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
C30A C33A H33D 109.5 . . ?
C30A C33A H33E 109.5 . . ?
C30A C33A H33F 109.5 . . ?
H33D C33A H33E 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?
C31A C34A H34D 109.5 . . ?
C31A C34A H34E 109.5 . . ?
C31A C34A H34F 109.5 . . ?
H34D C34A H34E 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
C31A C35A H35D 109.5 . . ?
C31A C35A H35E 109.5 . . ?
C31A C35A H35F 109.5 . . ?
H35D C35A H35E 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?
O3 C36A C37A 99.0(7) . . ?
O3 C36A C38A 106.0(10) . . ?
O3 C36A C39A 112.0(9) . . ?
C38A C36A C37A 112.9(12) . . ?
C39A C36A C37A 115.7(10) . . ?
C39A C36A C38A 110.3(12) . . ?
O4A C37A C36A 102.8(8) . . ?
O4A C37A C40A 105.4(11) . . ?
O4A C37A C41A 111.4(11) . . ?
C40A C37A C36A 114.7(12) . . ?
C40A C37A C41A 111.1(11) . . ?
C41A C37A C36A 111.1(10) . . ?
C36A C38A H38D 109.5 . . ?
C36A C38A H38E 109.5 . . ?
C36A C38A H38F 109.5 . . ?
H38D C38A H38E 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?
C36A C39A H39D 109.5 . . ?
C36A C39A H39E 109.5 . . ?
C36A C39A H39F 109.5 . . ?
H39D C39A H39E 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
C37A C40A H40D 109.5 . . ?
C37A C40A H40E 109.5 . . ?
C37A C40A H40F 109.5 . . ?
H40D C40A H40E 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
C37A C41A H41D 109.5 . . ?
C37A C41A H41E 109.5 . . ?
C37A C41A H41F 109.5 . . ?
H41D C41A H41E 109.5 . . ?
H41D C41A H41F 109.5 . . ?
H41E C41A H41F 109.5 . . ?
C46 C47A H47C 103.8 . . ?
C46 C47A H47D 103.8 . . ?
C46 C47A C48A 133.6(12) . . ?
H47C C47A H47D 105.4 . . ?
C48A C47A H47C 103.8 . . ?
C48A C47A H47D 103.8 . . ?
C47A C48A H48C 109.0 . . ?
C47A C48A H48D 109.0 . . ?
H48C C48A H48D 107.8 . . ?
C49A C48A C47A 112.8(8) . . ?
C49A C48A H48C 109.0 . . ?
C49A C48A H48D 109.0 . . ?
C48A C49A H49D 109.5 . . ?
C48A C49A H49E 109.5 . . ?
C48A C49A H49F 109.5 . . ?
H49D C49A H49E 109.5 . . ?
H49D C49A H49F 109.5 . . ?
H49E C49A H49F 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C51 C50 H50A 109.5 . . ?
C51 C50 H50B 109.5 . . ?
C51 C50 H50C 109.5 . . ?
C52 C51 C50 119.9(7) . . ?
C52 C51 C56 119.1(6) . . ?
C56 C51 C50 121.0(6) . . ?
C51 C52 H52 119.8 . . ?
C51 C52 C53 120.4(8) . . ?
C53 C52 H52 119.8 . . ?
C52 C53 H53 119.4 . . ?
C52 C53 C54 121.2(8) . . ?
C54 C53 H53 119.4 . . ?
C53 C54 H54 120.3 . . ?
C53 C54 C55 119.5(8) . . ?
C55 C54 H54 120.3 . . ?
C54 C55 H55 120.8 . . ?
C54 C55 C56 118.4(7) . . ?
C56 C55 H55 120.8 . . ?
C51 C56 C55 121.4(7) . . ?
C51 C56 H56 119.3 . . ?
C55 C56 H56 119.3 . . ?

####################################################################### 
# 
# 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_s19msh21_cpd_6
_database_code_depnum_ccdc_archive 'CCDC 2044864'
loop_
_audit_author_name
_audit_author_address
'Mary Mahon'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2020-11-17 deposited with the CCDC.	2020-12-11 downloaded from the CCDC.
;
_audit_creation_date             2019-02-20
_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         'C67 H81 B Mg N6 O2, C3 H7'
_chemical_formula_sum            'C76 H102 B Mg N6 O2'
_chemical_formula_weight         1166.75
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     HTWS44
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   11.9955(3)
_cell_length_b                   14.4571(2)
_cell_length_c                   20.6837(4)
_cell_angle_alpha                82.187(2)
_cell_angle_beta                 86.300(2)
_cell_angle_gamma                82.390(2)
_cell_volume                     3518.42(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14849
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.0870
_cell_measurement_theta_min      4.2060
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.580
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.91680
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.101
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1266
_exptl_crystal_size_max          0.257
_exptl_crystal_size_mid          0.136
_exptl_crystal_size_min          0.113
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0423
_diffrn_reflns_av_unetI/netI     0.0456
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            45242
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.621
_diffrn_reflns_theta_min         3.110
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11370
_reflns_number_total             14095
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.464
_refine_diff_density_min         -0.255
_refine_diff_density_rms         0.039
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.049
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     740
_refine_ls_number_reflns         14095
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0586
_refine_ls_R_factor_gt           0.0466
_refine_ls_restrained_S_all      1.049
_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)+(0.0685P)²+0.2925P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1210
_refine_ls_wR_factor_ref         0.1295
_refine_special_details          
;
The motif in s19msh21 contains 2 solvent regions in addition to one 
molecule of the target compound. The first solvent region contains a 
half of a hexane molecule which was ordered, while the second contained 
one exceedingly disordered hexane molecule. Efforts to model the 
latter without over parameterization were unsuccessful and it was 
therefore treated using the solvent mask algorithm available via the 
Olex-2 interface and an allowance for same made in the formula unit 
as presented. Indeed, inspection of the gross structure reveals 
channels which are essentially packed with this disordered solvent, 
so it is not at all surprising that it is randomly disordered in 
the structure.
;
_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.a Ternary CH refined with riding coordinates:
 C12(H12), C15(H15), C24(H24), C27(H27)
2.b Secondary CH2 refined with riding coordinates:
 C68(H68A,H68B), C69(H69A,H69B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C9(H9), C10(H10), C20(H20), C21(H21), C22(H22), C33(H33),
 C34(H34), C35(H35), C36(H36), C41(H41), C42(H42), C43(H43), C44(H44), C49(H49),
  C50(H50), C51(H51), C52(H52), C57(H57), C58(H58), C59(H59), C60(H60)
2.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C),
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C37(H37A,H37B,H37C), C45(H45A,
 H45B,H45C), C53(H53A,H53B,H53C), C61(H61A,H61B,H61C), C64(H64A,H64B,H64C),
 C65(H65A,H65B,H65C), C66(H66A,H66B,H66C), C67(H67A,H67B,H67C), C70(H70A,H70B,
 H70C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.40665(3) 0.81749(3) 0.76890(2) 0.02421(10) Uani 1 1 d . . . . .
O1 O 0.37585(9) 0.66253(7) 0.83648(5) 0.0322(2) Uani 1 1 d . . . . .
O2 O 0.42767(9) 0.53285(7) 0.78284(5) 0.0328(2) Uani 1 1 d . . . . .
N1 N 0.23478(9) 0.86532(8) 0.76870(5) 0.0262(2) Uani 1 1 d . . . . .
N2 N 0.42472(9) 0.87001(8) 0.85524(5) 0.0267(2) Uani 1 1 d . . . . .
N3 N 0.49857(10) 0.92238(8) 0.71260(6) 0.0309(2) Uani 1 1 d . . . . .
N4 N 0.46581(9) 0.69685(7) 0.73140(5) 0.0261(2) Uani 1 1 d . . . . .
N5 N 0.47083(9) 0.61042(8) 0.63886(5) 0.0267(2) Uani 1 1 d . . . . .
N6 N 0.63255(10) 0.59587(8) 0.70243(6) 0.0296(2) Uani 1 1 d . . . . .
C1 C 0.05124(13) 0.88453(14) 0.83032(8) 0.0452(4) Uani 1 1 d . . . . .
H1A H 0.0238 0.9071 0.7877 0.068 Uiso 1 1 calc GR . . . .
H1B H 0.0270 0.9305 0.8594 0.068 Uiso 1 1 calc GR . . . .
H1C H 0.0222 0.8266 0.8467 0.068 Uiso 1 1 calc GR . . . .
C2 C 0.17867(11) 0.86775(10) 0.82584(7) 0.0305(3) Uani 1 1 d . . . . .
C3 C 0.22971(12) 0.85698(10) 0.88650(7) 0.0328(3) Uani 1 1 d . . . . .
H3 H 0.1824 0.8430 0.9229 0.039 Uiso 1 1 calc R . . . .
C4 C 0.34090(12) 0.86413(10) 0.90002(6) 0.0304(3) Uani 1 1 d . . . . .
C5 C 0.36238(14) 0.86644(13) 0.97127(7) 0.0431(4) Uani 1 1 d . . . . .
H5A H 0.4134 0.8122 0.9867 0.065 Uiso 1 1 calc GR . . . .
H5B H 0.2926 0.8661 0.9967 0.065 Uiso 1 1 calc GR . . . .
H5C H 0.3947 0.9225 0.9755 0.065 Uiso 1 1 calc GR . . . .
C6 C 0.17602(11) 0.88546(10) 0.70911(6) 0.0281(3) Uani 1 1 d . . . . .
C7 C 0.12716(11) 0.81469(10) 0.68420(7) 0.0322(3) Uani 1 1 d . . . . .
C8 C 0.08113(14) 0.83485(12) 0.62283(8) 0.0406(3) Uani 1 1 d . . . . .
H8 H 0.0488 0.7885 0.6062 0.049 Uiso 1 1 calc R . . . .
C9 C 0.08253(15) 0.92218(13) 0.58619(8) 0.0434(3) Uani 1 1 d . . . . .
H9 H 0.0524 0.9342 0.5451 0.052 Uiso 1 1 calc R . . . .
C10 C 0.12926(13) 0.99164(11) 0.61122(8) 0.0379(3) Uani 1 1 d . . . . .
H10 H 0.1293 1.0506 0.5868 0.045 Uiso 1 1 calc R . . . .
C11 C 0.17626(11) 0.97510(10) 0.67230(7) 0.0307(3) Uani 1 1 d . . . . .
C12 C 0.12344(12) 0.71727(10) 0.72151(8) 0.0356(3) Uani 1 1 d . . . . .
H12 H 0.1626 0.7143 0.7620 0.043 Uiso 1 1 calc R . . . .
C13 C 0.00177(15) 0.69822(13) 0.74017(11) 0.0524(4) Uani 1 1 d . . . . .
H13A H -0.0348 0.7457 0.7653 0.079 Uiso 1 1 calc GR . . . .
H13B H 0.0022 0.6375 0.7657 0.079 Uiso 1 1 calc GR . . . .
H13C H -0.0381 0.6995 0.7012 0.079 Uiso 1 1 calc GR . . . .
C14 C 0.18236(14) 0.63980(11) 0.68373(9) 0.0434(3) Uani 1 1 d . . . . .
H14A H 0.1442 0.6401 0.6443 0.065 Uiso 1 1 calc GR . . . .
H14B H 0.1810 0.5799 0.7101 0.065 Uiso 1 1 calc GR . . . .
H14C H 0.2590 0.6506 0.6730 0.065 Uiso 1 1 calc GR . . . .
C15 C 0.22509(12) 1.05345(10) 0.69852(7) 0.0344(3) Uani 1 1 d . . . . .
H15 H 0.2781 1.0245 0.7318 0.041 Uiso 1 1 calc R . . . .
C16 C 0.13246(18) 1.11666(16) 0.73117(14) 0.0656(6) Uani 1 1 d . . . . .
H16A H 0.0771 1.1430 0.7001 0.098 Uiso 1 1 calc GR . . . .
H16B H 0.1645 1.1665 0.7467 0.098 Uiso 1 1 calc GR . . . .
H16C H 0.0975 1.0802 0.7673 0.098 Uiso 1 1 calc GR . . . .
C17 C 0.28962(16) 1.11220(13) 0.64529(9) 0.0487(4) Uani 1 1 d . . . . .
H17A H 0.3425 1.0712 0.6221 0.073 Uiso 1 1 calc GR . . . .
H17B H 0.3293 1.1538 0.6650 0.073 Uiso 1 1 calc GR . . . .
H17C H 0.2376 1.1484 0.6154 0.073 Uiso 1 1 calc GR . . . .
C18 C 0.52462(11) 0.90535(10) 0.87114(6) 0.0284(3) Uani 1 1 d . . . . .
C19 C 0.52429(12) 1.00364(10) 0.86920(7) 0.0323(3) Uani 1 1 d . . . . .
C20 C 0.62371(14) 1.03738(11) 0.88078(7) 0.0382(3) Uani 1 1 d . . . . .
H20 H 0.6246 1.1019 0.8789 0.046 Uiso 1 1 calc R . . . .
C21 C 0.72099(13) 0.97743(13) 0.89492(8) 0.0416(3) Uani 1 1 d . . . . .
H21 H 0.7863 1.0013 0.9029 0.050 Uiso 1 1 calc R . . . .
C22 C 0.72028(13) 0.88166(12) 0.89715(8) 0.0389(3) Uani 1 1 d . . . . .
H22 H 0.7858 0.8413 0.9067 0.047 Uiso 1 1 calc R . . . .
C23 C 0.62331(12) 0.84400(10) 0.88533(6) 0.0318(3) Uani 1 1 d . . . . .
C24 C 0.41899(13) 1.07331(11) 0.85620(8) 0.0397(3) Uani 1 1 d . . . . .
H24 H 0.3582 1.0383 0.8476 0.048 Uiso 1 1 calc R . . . .
C25 C 0.3818(2) 1.12524(16) 0.91563(11) 0.0630(5) Uani 1 1 d . . . . .
H25A H 0.3726 1.0802 0.9536 0.095 Uiso 1 1 calc GR . . . .
H25B H 0.3117 1.1643 0.9076 0.095 Uiso 1 1 calc GR . . . .
H25C H 0.4381 1.1637 0.9229 0.095 Uiso 1 1 calc GR . . . .
C26 C 0.43618(18) 1.14653(13) 0.79705(9) 0.0509(4) Uani 1 1 d . . . . .
H26A H 0.4922 1.1842 0.8058 0.076 Uiso 1 1 calc GR . . . .
H26B H 0.3665 1.1861 0.7886 0.076 Uiso 1 1 calc GR . . . .
H26C H 0.4606 1.1152 0.7596 0.076 Uiso 1 1 calc GR . . . .
C27 C 0.62735(12) 0.73803(11) 0.88792(7) 0.0352(3) Uani 1 1 d . . . . .
H27 H 0.5516 0.7246 0.8805 0.042 Uiso 1 1 calc R . . . .
C28 C 0.66019(18) 0.68726(13) 0.95530(9) 0.0511(4) Uani 1 1 d . . . . .
H28A H 0.7347 0.6986 0.9636 0.077 Uiso 1 1 calc GR . . . .
H28B H 0.6585 0.6209 0.9563 0.077 Uiso 1 1 calc GR . . . .
H28C H 0.6079 0.7105 0.9882 0.077 Uiso 1 1 calc GR . . . .
C29 C 0.70715(15) 0.70074(12) 0.83421(9) 0.0459(4) Uani 1 1 d . . . . .
H29A H 0.6845 0.7327 0.7924 0.069 Uiso 1 1 calc GR . . . .
H29B H 0.7046 0.6344 0.8354 0.069 Uiso 1 1 calc GR . . . .
H29C H 0.7825 0.7117 0.8410 0.069 Uiso 1 1 calc GR . . . .
C30 C 0.56202(12) 0.97124(10) 0.68974(6) 0.0310(3) Uani 1 1 d . . . . .
C31 C 0.64327(12) 1.03139(10) 0.66055(7) 0.0324(3) Uani 1 1 d . . . . .
C32 C 0.75535(13) 1.00759(12) 0.67651(8) 0.0410(3) Uani 1 1 d . . . . .
C33 C 0.83292(15) 1.06516(15) 0.64514(11) 0.0544(5) Uani 1 1 d . . . . .
H33 H 0.9085 1.0515 0.6546 0.065 Uiso 1 1 calc R . . . .
C34 C 0.79901(18) 1.14139(16) 0.60063(12) 0.0608(5) Uani 1 1 d . . . . .
H34 H 0.8523 1.1780 0.5799 0.073 Uiso 1 1 calc R . . . .
C35 C 0.68781(18) 1.16474(14) 0.58596(10) 0.0542(4) Uani 1 1 d . . . . .
H35 H 0.6662 1.2172 0.5561 0.065 Uiso 1 1 calc R . . . .
C36 C 0.60844(15) 1.11002(12) 0.61577(8) 0.0415(3) Uani 1 1 d . . . . .
H36 H 0.5330 1.1251 0.6063 0.050 Uiso 1 1 calc R . . . .
C37 C 0.79106(18) 0.92381(15) 0.72420(11) 0.0593(5) Uani 1 1 d . . . . .
H37A H 0.7658 0.9363 0.7675 0.089 Uiso 1 1 calc GR . . . .
H37B H 0.8717 0.9105 0.7219 0.089 Uiso 1 1 calc GR . . . .
H37C H 0.7587 0.8706 0.7139 0.089 Uiso 1 1 calc GR . . . .
C38 C 0.53499(11) 0.66392(9) 0.67734(6) 0.0266(2) Uani 1 1 d . . . . .
C39 C 0.57848(13) 0.74381(10) 0.62974(6) 0.0322(3) Uani 1 1 d . . . . .
C40 C 0.50717(16) 0.80776(10) 0.58980(7) 0.0391(3) Uani 1 1 d . . . . .
C41 C 0.55624(18) 0.87713(13) 0.54593(8) 0.0492(4) Uani 1 1 d . . . . .
H41 H 0.5105 0.9197 0.5181 0.059 Uiso 1 1 calc R . . . .
C42 C 0.66982(19) 0.88271(13) 0.54372(9) 0.0536(5) Uani 1 1 d . . . . .
H42 H 0.6997 0.9289 0.5145 0.064 Uiso 1 1 calc R . . . .
C43 C 0.73975(18) 0.82136(14) 0.58389(10) 0.0534(5) Uani 1 1 d . . . . .
H43 H 0.8165 0.8260 0.5826 0.064 Uiso 1 1 calc R . . . .
C44 C 0.69395(15) 0.75203(12) 0.62672(9) 0.0440(4) Uani 1 1 d . . . . .
H44 H 0.7411 0.7100 0.6541 0.053 Uiso 1 1 calc R . . . .
C45 C 0.38291(16) 0.80939(12) 0.59157(8) 0.0441(4) Uani 1 1 d . . . . .
H45A H 0.3650 0.7510 0.5804 0.066 Uiso 1 1 calc GR . . . .
H45B H 0.3512 0.8604 0.5608 0.066 Uiso 1 1 calc GR . . . .
H45C H 0.3522 0.8179 0.6347 0.066 Uiso 1 1 calc GR . . . .
C46 C 0.52059(11) 0.52627(9) 0.64349(6) 0.0265(2) Uani 1 1 d . . . . .
C47 C 0.47555(12) 0.45257(9) 0.61275(6) 0.0281(3) Uani 1 1 d . . . . .
C48 C 0.53538(12) 0.41014(9) 0.56184(7) 0.0308(3) Uani 1 1 d . . . . .
C49 C 0.48197(14) 0.34838(10) 0.53161(7) 0.0372(3) Uani 1 1 d . . . . .
H49 H 0.5190 0.3214 0.4965 0.045 Uiso 1 1 calc R . . . .
C50 C 0.37591(15) 0.32624(11) 0.55227(8) 0.0417(3) Uani 1 1 d . . . . .
H50 H 0.3430 0.2841 0.5316 0.050 Uiso 1 1 calc R . . . .
C51 C 0.31828(14) 0.36684(11) 0.60389(8) 0.0403(3) Uani 1 1 d . . . . .
H51 H 0.2473 0.3515 0.6185 0.048 Uiso 1 1 calc R . . . .
C52 C 0.36835(13) 0.43078(10) 0.63338(7) 0.0346(3) Uani 1 1 d . . . . .
H52 H 0.3297 0.4593 0.6673 0.042 Uiso 1 1 calc R . . . .
C53 C 0.65256(13) 0.43009(11) 0.53902(7) 0.0374(3) Uani 1 1 d . . . . .
H53A H 0.6591 0.4951 0.5411 0.056 Uiso 1 1 calc GR . . . .
H53B H 0.6671 0.4169 0.4948 0.056 Uiso 1 1 calc GR . . . .
H53C H 0.7062 0.3910 0.5666 0.056 Uiso 1 1 calc GR . . . .
C54 C 0.62178(11) 0.51674(10) 0.68433(6) 0.0286(3) Uani 1 1 d . . . . .
C55 C 0.69550(12) 0.42740(10) 0.70374(7) 0.0320(3) Uani 1 1 d . . . . .
C56 C 0.81256(14) 0.42361(12) 0.70571(9) 0.0438(4) Uani 1 1 d . . . . .
C57 C 0.87475(15) 0.33684(14) 0.72505(11) 0.0551(5) Uani 1 1 d . . . . .
H57 H 0.9526 0.3333 0.7263 0.066 Uiso 1 1 calc R . . . .
C58 C 0.82431(17) 0.25606(13) 0.74237(11) 0.0542(4) Uani 1 1 d . . . . .
H58 H 0.8680 0.1992 0.7552 0.065 Uiso 1 1 calc R . . . .
C59 C 0.70925(16) 0.25975(12) 0.74058(9) 0.0466(4) Uani 1 1 d . . . . .
H59 H 0.6747 0.2056 0.7524 0.056 Uiso 1 1 calc R . . . .
C60 C 0.64532(13) 0.34522(11) 0.72093(8) 0.0369(3) Uani 1 1 d . . . . .
H60 H 0.5677 0.3477 0.7192 0.044 Uiso 1 1 calc R . . . .
C61 C 0.87167(16) 0.50953(15) 0.68781(15) 0.0656(6) Uani 1 1 d . . . . .
H61A H 0.8501 0.5399 0.6455 0.098 Uiso 1 1 calc GR . . . .
H61B H 0.9516 0.4914 0.6869 0.098 Uiso 1 1 calc GR . . . .
H61C H 0.8511 0.5522 0.7196 0.098 Uiso 1 1 calc GR . . . .
C62 C 0.33738(13) 0.58388(10) 0.87925(7) 0.0351(3) Uani 1 1 d . . . . .
C63 C 0.40541(14) 0.49671(10) 0.85067(7) 0.0358(3) Uani 1 1 d . . . . .
C64 C 0.21094(15) 0.58882(13) 0.87453(9) 0.0460(4) Uani 1 1 d . . . . .
H64A H 0.1753 0.6494 0.8838 0.069 Uiso 1 1 calc GR . . . .
H64B H 0.1831 0.5406 0.9056 0.069 Uiso 1 1 calc GR . . . .
H64C H 0.1944 0.5796 0.8312 0.069 Uiso 1 1 calc GR . . . .
C65 C 0.36402(18) 0.59349(13) 0.94893(8) 0.0479(4) Uani 1 1 d . . . . .
H65A H 0.4426 0.5989 0.9506 0.072 Uiso 1 1 calc GR . . . .
H65B H 0.3460 0.5390 0.9776 0.072 Uiso 1 1 calc GR . . . .
H65C H 0.3202 0.6487 0.9624 0.072 Uiso 1 1 calc GR . . . .
C66 C 0.34163(19) 0.41215(12) 0.85261(9) 0.0513(4) Uani 1 1 d . . . . .
H66A H 0.2745 0.4302 0.8287 0.077 Uiso 1 1 calc GR . . . .
H66B H 0.3217 0.3898 0.8971 0.077 Uiso 1 1 calc GR . . . .
H66C H 0.3884 0.3631 0.8332 0.077 Uiso 1 1 calc GR . . . .
C67 C 0.51958(17) 0.46613(13) 0.88018(9) 0.0501(4) Uani 1 1 d . . . . .
H67A H 0.5627 0.4210 0.8555 0.075 Uiso 1 1 calc GR . . . .
H67B H 0.5090 0.4382 0.9246 0.075 Uiso 1 1 calc GR . . . .
H67C H 0.5591 0.5199 0.8791 0.075 Uiso 1 1 calc GR . . . .
B1 B 0.42664(13) 0.62964(10) 0.77952(7) 0.0277(3) Uani 1 1 d . . . . .
C68 C 0.9720(2) 0.54493(17) 0.48329(13) 0.0689(6) Uani 1 1 d . . . . .
H68A H 0.8913 0.5456 0.4907 0.083 Uiso 1 1 calc R . . . .
H68B H 0.9887 0.5463 0.4367 0.083 Uiso 1 1 calc R . . . .
C69 C 1.0048(2) 0.63391(18) 0.50414(13) 0.0703(6) Uani 1 1 d . . . . .
H69A H 0.9832 0.6353 0.5500 0.084 Uiso 1 1 calc R . . . .
H69B H 1.0860 0.6319 0.4994 0.084 Uiso 1 1 calc R . . . .
C70 C 0.9523(2) 0.72222(18) 0.46616(13) 0.0700(6) Uani 1 1 d . . . . .
H70A H 0.9744 0.7222 0.4207 0.105 Uiso 1 1 calc GR . . . .
H70B H 0.9768 0.7755 0.4817 0.105 Uiso 1 1 calc GR . . . .
H70C H 0.8718 0.7259 0.4716 0.105 Uiso 1 1 calc GR . . . .


_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 2.5318(11) . ?
Mg1 N1 2.0860(11) . ?
Mg1 N2 2.0676(11) . ?
Mg1 N3 2.1607(13) . ?
Mg1 N4 2.0288(11) . ?
O1 C62 1.4495(17) . ?
O1 B1 1.4029(18) . ?
O2 C63 1.4498(17) . ?
O2 B1 1.3901(18) . ?
N1 C2 1.3240(18) . ?
N1 C6 1.4357(17) . ?
N2 C4 1.3256(18) . ?
N2 C18 1.4366(17) . ?
N3 C30 1.143(2) . ?
N4 C38 1.4442(16) . ?
N4 B1 1.3975(19) . ?
N5 C38 1.4927(16) . ?
N5 C46 1.2762(18) . ?
N6 C38 1.4972(17) . ?
N6 C54 1.2758(18) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.514(2) . ?
C2 C3 1.412(2) . ?
C3 H3 0.9300 . ?
C3 C4 1.400(2) . ?
C4 C5 1.5178(18) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.4131(19) . ?
C6 C11 1.411(2) . ?
C7 C8 1.396(2) . ?
C7 C12 1.516(2) . ?
C8 H8 0.9300 . ?
C8 C9 1.383(2) . ?
C9 H9 0.9300 . ?
C9 C10 1.385(2) . ?
C10 H10 0.9300 . ?
C10 C11 1.395(2) . ?
C11 C15 1.5180(19) . ?
C12 H12 0.9800 . ?
C12 C13 1.536(2) . ?
C12 C14 1.524(2) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15 0.9800 . ?
C15 C16 1.526(2) . ?
C15 C17 1.531(2) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.416(2) . ?
C18 C23 1.404(2) . ?
C19 C20 1.393(2) . ?
C19 C24 1.522(2) . ?
C20 H20 0.9300 . ?
C20 C21 1.380(2) . ?
C21 H21 0.9300 . ?
C21 C22 1.380(2) . ?
C22 H22 0.9300 . ?
C22 C23 1.396(2) . ?
C23 C27 1.520(2) . ?
C24 H24 0.9800 . ?
C24 C25 1.538(2) . ?
C24 C26 1.527(3) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27 0.9800 . ?
C27 C28 1.534(2) . ?
C27 C29 1.526(2) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C31 1.441(2) . ?
C31 C32 1.392(2) . ?
C31 C36 1.401(2) . ?
C32 C33 1.400(3) . ?
C32 C37 1.489(3) . ?
C33 H33 0.9300 . ?
C33 C34 1.372(3) . ?
C34 H34 0.9300 . ?
C34 C35 1.375(3) . ?
C35 H35 0.9300 . ?
C35 C36 1.380(2) . ?
C36 H36 0.9300 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 C39 1.5362(18) . ?
C39 C40 1.394(2) . ?
C39 C44 1.402(2) . ?
C40 C41 1.420(2) . ?
C40 C45 1.486(3) . ?
C41 H41 0.9300 . ?
C41 C42 1.373(3) . ?
C42 H42 0.9300 . ?
C42 C43 1.369(3) . ?
C43 H43 0.9300 . ?
C43 C44 1.390(2) . ?
C44 H44 0.9300 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 C47 1.4875(17) . ?
C46 C54 1.5041(18) . ?
C47 C48 1.4005(19) . ?
C47 C52 1.391(2) . ?
C48 C49 1.398(2) . ?
C48 C53 1.505(2) . ?
C49 H49 0.9300 . ?
C49 C50 1.380(2) . ?
C50 H50 0.9300 . ?
C50 C51 1.389(2) . ?
C51 H51 0.9300 . ?
C51 C52 1.391(2) . ?
C52 H52 0.9300 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 C55 1.4878(19) . ?
C55 C56 1.401(2) . ?
C55 C60 1.395(2) . ?
C56 C57 1.395(2) . ?
C56 C61 1.502(3) . ?
C57 H57 0.9300 . ?
C57 C58 1.380(3) . ?
C58 H58 0.9300 . ?
C58 C59 1.377(3) . ?
C59 H59 0.9300 . ?
C59 C60 1.390(2) . ?
C60 H60 0.9300 . ?
C61 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C62 C63 1.572(2) . ?
C62 C64 1.518(2) . ?
C62 C65 1.525(2) . ?
C63 C66 1.520(2) . ?
C63 C67 1.522(2) . ?
C64 H64A 0.9600 . ?
C64 H64B 0.9600 . ?
C64 H64C 0.9600 . ?
C65 H65A 0.9600 . ?
C65 H65B 0.9600 . ?
C65 H65C 0.9600 . ?
C66 H66A 0.9600 . ?
C66 H66B 0.9600 . ?
C66 H66C 0.9600 . ?
C67 H67A 0.9600 . ?
C67 H67B 0.9600 . ?
C67 H67C 0.9600 . ?
C68 C68 1.483(5) 2_766 ?
C68 H68A 0.9700 . ?
C68 H68B 0.9700 . ?
C68 C69 1.517(3) . ?
C69 H69A 0.9700 . ?
C69 H69B 0.9700 . ?
C69 C70 1.491(3) . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?

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
N1 Mg1 O1 92.91(4) . . ?
N1 Mg1 N3 109.28(5) . . ?
N2 Mg1 O1 87.91(4) . . ?
N2 Mg1 N1 92.48(5) . . ?
N2 Mg1 N3 92.26(5) . . ?
N3 Mg1 O1 157.76(4) . . ?
N4 Mg1 O1 61.85(4) . . ?
N4 Mg1 N1 119.65(5) . . ?
N4 Mg1 N2 135.01(5) . . ?
N4 Mg1 N3 104.04(5) . . ?
C62 O1 Mg1 168.68(9) . . ?
B1 O1 Mg1 80.07(8) . . ?
B1 O1 C62 108.66(11) . . ?
B1 O2 C63 107.35(11) . . ?
C2 N1 Mg1 117.84(9) . . ?
C2 N1 C6 120.35(11) . . ?
C6 N1 Mg1 121.48(8) . . ?
C4 N2 Mg1 116.90(9) . . ?
C4 N2 C18 118.70(11) . . ?
C18 N2 Mg1 124.23(8) . . ?
C30 N3 Mg1 168.08(12) . . ?
C38 N4 Mg1 140.86(9) . . ?
B1 N4 Mg1 101.02(9) . . ?
B1 N4 C38 117.98(11) . . ?
C46 N5 C38 106.92(11) . . ?
C54 N6 C38 106.93(11) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N1 C2 C1 121.14(13) . . ?
N1 C2 C3 124.36(12) . . ?
C3 C2 C1 114.49(13) . . ?
C2 C3 H3 115.1 . . ?
C4 C3 C2 129.70(13) . . ?
C4 C3 H3 115.1 . . ?
N2 C4 C3 124.38(12) . . ?
N2 C4 C5 119.89(13) . . ?
C3 C4 C5 115.72(12) . . ?
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 . . ?
C7 C6 N1 120.98(12) . . ?
C11 C6 N1 118.93(12) . . ?
C11 C6 C7 119.85(12) . . ?
C6 C7 C12 122.42(13) . . ?
C8 C7 C6 118.93(14) . . ?
C8 C7 C12 118.65(13) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 C7 121.44(14) . . ?
C9 C8 H8 119.3 . . ?
C8 C9 H9 120.3 . . ?
C8 C9 C10 119.36(14) . . ?
C10 C9 H9 120.3 . . ?
C9 C10 H10 119.3 . . ?
C9 C10 C11 121.43(14) . . ?
C11 C10 H10 119.3 . . ?
C6 C11 C15 121.12(12) . . ?
C10 C11 C6 118.98(13) . . ?
C10 C11 C15 119.89(13) . . ?
C7 C12 H12 107.8 . . ?
C7 C12 C13 111.36(13) . . ?
C7 C12 C14 112.59(13) . . ?
C13 C12 H12 107.8 . . ?
C14 C12 H12 107.8 . . ?
C14 C12 C13 109.27(13) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15 107.9 . . ?
C11 C15 C16 110.55(13) . . ?
C11 C15 C17 112.22(13) . . ?
C16 C15 H15 107.9 . . ?
C16 C15 C17 110.16(16) . . ?
C17 C15 H15 107.9 . . ?
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 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 N2 119.15(12) . . ?
C23 C18 N2 120.71(12) . . ?
C23 C18 C19 120.06(13) . . ?
C18 C19 C24 122.42(13) . . ?
C20 C19 C18 118.58(14) . . ?
C20 C19 C24 118.98(13) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 C19 121.66(15) . . ?
C21 C20 H20 119.2 . . ?
C20 C21 H21 120.3 . . ?
C22 C21 C20 119.33(14) . . ?
C22 C21 H21 120.3 . . ?
C21 C22 H22 119.3 . . ?
C21 C22 C23 121.45(15) . . ?
C23 C22 H22 119.3 . . ?
C18 C23 C27 121.78(12) . . ?
C22 C23 C18 118.91(14) . . ?
C22 C23 C27 119.31(13) . . ?
C19 C24 H24 108.3 . . ?
C19 C24 C25 111.35(14) . . ?
C19 C24 C26 112.12(14) . . ?
C25 C24 H24 108.3 . . ?
C26 C24 H24 108.3 . . ?
C26 C24 C25 108.35(15) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27 107.8 . . ?
C23 C27 C28 111.22(13) . . ?
C23 C27 C29 111.29(13) . . ?
C28 C27 H27 107.8 . . ?
C29 C27 H27 107.8 . . ?
C29 C27 C28 110.76(14) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N3 C30 C31 178.97(15) . . ?
C32 C31 C30 118.52(14) . . ?
C32 C31 C36 121.94(15) . . ?
C36 C31 C30 119.51(14) . . ?
C31 C32 C33 117.09(17) . . ?
C31 C32 C37 121.31(17) . . ?
C33 C32 C37 121.60(17) . . ?
C32 C33 H33 119.5 . . ?
C34 C33 C32 120.95(17) . . ?
C34 C33 H33 119.5 . . ?
C33 C34 H34 119.3 . . ?
C33 C34 C35 121.33(18) . . ?
C35 C34 H34 119.3 . . ?
C34 C35 H35 120.2 . . ?
C34 C35 C36 119.69(19) . . ?
C36 C35 H35 120.2 . . ?
C31 C36 H36 120.5 . . ?
C35 C36 C31 119.00(17) . . ?
C35 C36 H36 120.5 . . ?
C32 C37 H37A 109.5 . . ?
C32 C37 H37B 109.5 . . ?
C32 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N4 C38 N5 110.79(10) . . ?
N4 C38 N6 109.91(10) . . ?
N4 C38 C39 113.25(10) . . ?
N5 C38 N6 105.74(10) . . ?
N5 C38 C39 107.29(10) . . ?
N6 C38 C39 109.54(11) . . ?
C40 C39 C38 122.20(14) . . ?
C40 C39 C44 119.37(15) . . ?
C44 C39 C38 118.43(14) . . ?
C39 C40 C41 117.83(17) . . ?
C39 C40 C45 124.09(14) . . ?
C41 C40 C45 118.06(16) . . ?
C40 C41 H41 119.3 . . ?
C42 C41 C40 121.35(18) . . ?
C42 C41 H41 119.3 . . ?
C41 C42 H42 119.5 . . ?
C43 C42 C41 120.99(17) . . ?
C43 C42 H42 119.5 . . ?
C42 C43 H43 120.6 . . ?
C42 C43 C44 118.77(19) . . ?
C44 C43 H43 120.6 . . ?
C39 C44 H44 119.2 . . ?
C43 C44 C39 121.67(19) . . ?
C43 C44 H44 119.2 . . ?
C40 C45 H45A 109.5 . . ?
C40 C45 H45B 109.5 . . ?
C40 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N5 C46 C47 121.05(12) . . ?
N5 C46 C54 110.28(11) . . ?
C47 C46 C54 128.64(12) . . ?
C48 C47 C46 121.58(12) . . ?
C52 C47 C46 117.84(12) . . ?
C52 C47 C48 120.47(13) . . ?
C47 C48 C53 122.18(13) . . ?
C49 C48 C47 117.63(14) . . ?
C49 C48 C53 120.18(13) . . ?
C48 C49 H49 119.0 . . ?
C50 C49 C48 121.94(14) . . ?
C50 C49 H49 119.0 . . ?
C49 C50 H50 120.0 . . ?
C49 C50 C51 120.03(14) . . ?
C51 C50 H50 120.0 . . ?
C50 C51 H51 120.5 . . ?
C50 C51 C52 119.03(15) . . ?
C52 C51 H51 120.5 . . ?
C47 C52 C51 120.85(14) . . ?
C47 C52 H52 119.6 . . ?
C51 C52 H52 119.6 . . ?
C48 C53 H53A 109.5 . . ?
C48 C53 H53B 109.5 . . ?
C48 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
N6 C54 C46 110.04(12) . . ?
N6 C54 C55 124.67(13) . . ?
C55 C54 C46 125.22(12) . . ?
C56 C55 C54 122.20(14) . . ?
C60 C55 C54 118.36(13) . . ?
C60 C55 C56 119.44(14) . . ?
C55 C56 C61 122.03(16) . . ?
C57 C56 C55 118.17(17) . . ?
C57 C56 C61 119.80(17) . . ?
C56 C57 H57 119.0 . . ?
C58 C57 C56 121.98(17) . . ?
C58 C57 H57 119.0 . . ?
C57 C58 H58 120.1 . . ?
C59 C58 C57 119.90(16) . . ?
C59 C58 H58 120.1 . . ?
C58 C59 H59 120.3 . . ?
C58 C59 C60 119.30(17) . . ?
C60 C59 H59 120.3 . . ?
C55 C60 H60 119.4 . . ?
C59 C60 C55 121.21(16) . . ?
C59 C60 H60 119.4 . . ?
C56 C61 H61A 109.5 . . ?
C56 C61 H61B 109.5 . . ?
C56 C61 H61C 109.5 . . ?
H61A C61 H61B 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
O1 C62 C63 102.46(11) . . ?
O1 C62 C64 108.46(12) . . ?
O1 C62 C65 107.98(12) . . ?
C64 C62 C63 113.35(13) . . ?
C64 C62 C65 109.46(14) . . ?
C65 C62 C63 114.63(14) . . ?
O2 C63 C62 103.05(11) . . ?
O2 C63 C66 108.23(12) . . ?
O2 C63 C67 106.54(13) . . ?
C66 C63 C62 115.02(14) . . ?
C66 C63 C67 109.97(15) . . ?
C67 C63 C62 113.35(13) . . ?
C62 C64 H64A 109.5 . . ?
C62 C64 H64B 109.5 . . ?
C62 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C62 C65 H65A 109.5 . . ?
C62 C65 H65B 109.5 . . ?
C62 C65 H65C 109.5 . . ?
H65A C65 H65B 109.5 . . ?
H65A C65 H65C 109.5 . . ?
H65B C65 H65C 109.5 . . ?
C63 C66 H66A 109.5 . . ?
C63 C66 H66B 109.5 . . ?
C63 C66 H66C 109.5 . . ?
H66A C66 H66B 109.5 . . ?
H66A C66 H66C 109.5 . . ?
H66B C66 H66C 109.5 . . ?
C63 C67 H67A 109.5 . . ?
C63 C67 H67B 109.5 . . ?
C63 C67 H67C 109.5 . . ?
H67A C67 H67B 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
O2 B1 O1 111.03(12) . . ?
O2 B1 N4 132.32(13) . . ?
N4 B1 O1 116.65(12) . . ?
C68 C68 H68A 108.3 2_766 . ?
C68 C68 H68B 108.3 2_766 . ?
C68 C68 C69 115.9(3) 2_766 . ?
H68A C68 H68B 107.4 . . ?
C69 C68 H68A 108.3 . . ?
C69 C68 H68B 108.3 . . ?
C68 C69 H69A 108.8 . . ?
C68 C69 H69B 108.8 . . ?
H69A C69 H69B 107.7 . . ?
C70 C69 C68 113.9(2) . . ?
C70 C69 H69A 108.8 . . ?
C70 C69 H69B 108.8 . . ?
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 . . ?

_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 0.000 -0.674 0.000 635.3 104.3 ?


####################################################################### 
# 
# 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_s19msh139_cpd_2
_database_code_depnum_ccdc_archive 'CCDC 2044860'
loop_
_audit_author_name
_audit_author_address
'Mary Mahon'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2020-11-17 deposited with the CCDC.	2020-12-11 downloaded from the CCDC.
;
_audit_creation_date             2019-08-13
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C50 H83 B2 Mg N3 O4, C2.5 H6'
_chemical_formula_sum            'C52.50 H89 B2 Mg N3 O4'
_chemical_formula_weight         872.19
_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 0.0181 0.0091 '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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   36.7820(6)
_cell_length_b                   15.5738(2)
_cell_length_c                   19.0103(3)
_cell_angle_alpha                90
_cell_angle_beta                 99.6600(10)
_cell_angle_gamma                90
_cell_volume                     10735.4(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    12464
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      72.2810
_cell_measurement_theta_min      3.0800
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.612
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81605
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.079
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3832
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.094
_exptl_crystal_size_min          0.092
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_unetI/netI     0.0434
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            45878
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.126
_diffrn_reflns_theta_min         3.088
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8526
_reflns_number_total             10690
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.536
_refine_diff_density_min         -0.301
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     650
_refine_ls_number_reflns         10690
_refine_ls_number_restraints     14
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0509
_refine_ls_restrained_S_all      1.023
_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)+(0.0734P)²+5.0077P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1311
_refine_ls_wR_factor_ref         0.1417
_refine_special_details          
;
In addition to one molecule of the magnesium complex, the asymmetric unit 
contains half of a molecule of pentane. There was some minimal disorder in the main feature 
in that C36, C38-C1 were modeled to take account of each being averaged at 2 sites in the 
structure in a 75:25 ratio. Chemically comparable distance restraints were included across 
both components. 
The central carbon in the solvent is located on a crystallographic 2-fold rotation axis. The 
associated hydrogen content was located and refined subject to distance and ADP restraints. 
The terminal pentane carbon was treated for 50:50 disorder also. Clearly, this disorder 
should have extended to the neighbouring methylene carbon - but crystallographic symmetry 
appears to have averages this out in a manner that would have made modelling rather artificial.
;
_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
 O3-C36 \\sim O3-C36A
 with sigma of 0.02
 C37-C36 \\sim C37-C36A
 with sigma of 0.02
 C36-C38 \\sim C36A-C38A
 with sigma of 0.02
 C36-C39 \\sim C36A-C39A
 with sigma of 0.02
 O3-C38 \\sim O3-C38A
 with sigma of 0.04
 O3-C39 \\sim O3-C39A
 with sigma of 0.04
 C37-C38 \\sim C37-C38A
 with sigma of 0.04
 C37-C39 \\sim C37-C39A
 with sigma of 0.04
 C38-C39 \\sim C38A-C39A
 with sigma of 0.04
 C37-C41 \\sim C37-C41A
 with sigma of 0.02
 C37-C40 \\sim C37-C40A
 with sigma of 0.02
 C37-C36A \\sim C37-C36
 with sigma of 0.005
 C51-H51_$1 \\sim C51-H51
 with sigma of 0.005
 C52-C53 \\sim C52-C53A
 with sigma of 0.02
3. Others
 Fixed Sof: C36(0.75) C38(0.75) H38A(0.75) H38B(0.75) H38C(0.75) C39(0.75)
 H39A(0.75) H39B(0.75) H39C(0.75) C40(0.75) H40A(0.75) H40B(0.75) H40C(0.75)
 C41(0.75) H41A(0.75) H41B(0.75) H41C(0.75) C36A(0.25) C38A(0.25) H38D(0.25)
 H38E(0.25) H38F(0.25) C39A(0.25) H39D(0.25) H39E(0.25) H39F(0.25) C40A(0.25)
 H40D(0.25) H40E(0.25) H40F(0.25) C41A(0.25) H41D(0.25) H41E(0.25) H41F(0.25)
 H52A(0.5) H52B(0.5) H52C(0.5) H52D(0.5) C53(0.5) H53A(0.5) H53B(0.5) H53C(0.5)
 C53A(0.5) H53D(0.5) H53E(0.5) H53F(0.5)
4.a Ternary CH refined with riding coordinates:
 C12(H12), C15(H15), C24(H24), C27(H27)
4.b Secondary CH2 refined with riding coordinates:
 C47(H47A,H47B), C48(H48A,H48B), C49(H49A,H49B), C52(H52A,H52B), C52(H52C,H52D)
4.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C9(H9), C10(H10), C20(H20), C21(H21), C22(H22)
4.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C),
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C32(H32A,H32B,H32C), C33(H33A,
 H33B,H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C44(H44A,H44B,H44C),
 C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C50(H50A,H50B,H50C), C38(H38A,H38B,
 H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C),
 C38A(H38D,H38E,H38F), C39A(H39D,H39E,H39F), C40A(H40D,H40E,H40F), C41A(H41D,
 H41E,H41F), C53(H53A,H53B,H53C), C53A(H53D,H53E,H53F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_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 0.38644(2) 0.74342(3) 0.33845(2) 0.02485(12) Uani 1 1 d . . . . .
O1 O 0.33684(3) 0.70927(7) 0.35990(6) 0.0307(2) Uani 1 1 d . . . . .
O2 O 0.31654(3) 0.56519(8) 0.35135(6) 0.0345(3) Uani 1 1 d . . . . .
O3 O 0.36794(4) 0.38920(7) 0.35448(7) 0.0371(3) Uani 1 1 d D . . . .
O4 O 0.34848(4) 0.43562(8) 0.24032(7) 0.0382(3) Uani 1 1 d . . . . .
N1 N 0.42185(4) 0.81588(8) 0.41045(6) 0.0266(3) Uani 1 1 d . . . . .
N2 N 0.39654(4) 0.81135(8) 0.24944(7) 0.0270(3) Uani 1 1 d . . . . .
N3 N 0.37866(3) 0.61240(8) 0.31847(7) 0.0266(3) Uani 1 1 d . . . . .
C1 C 0.47821(5) 0.90482(12) 0.44092(9) 0.0387(4) Uani 1 1 d . . . . .
H1A H 0.4701 0.9624 0.4475 0.058 Uiso 1 1 calc GR . . . .
H1B H 0.5011 0.9063 0.4230 0.058 Uiso 1 1 calc GR . . . .
H1C H 0.4817 0.8751 0.4858 0.058 Uiso 1 1 calc GR . . . .
C2 C 0.44928(4) 0.85822(10) 0.38790(8) 0.0303(3) Uani 1 1 d . . . . .
C3 C 0.45346(5) 0.86755(11) 0.31655(9) 0.0340(3) Uani 1 1 d . . . . .
H3 H 0.4768 0.8852 0.3097 0.041 Uiso 1 1 calc R . . . .
C4 C 0.42793(5) 0.85434(11) 0.25340(8) 0.0318(3) Uani 1 1 d . . . . .
C5 C 0.43873(6) 0.89672(15) 0.18806(10) 0.0474(5) Uani 1 1 d . . . . .
H5A H 0.4549 0.8593 0.1676 0.071 Uiso 1 1 calc GR . . . .
H5B H 0.4511 0.9499 0.2016 0.071 Uiso 1 1 calc GR . . . .
H5C H 0.4170 0.9077 0.1536 0.071 Uiso 1 1 calc GR . . . .
C6 C 0.41732(4) 0.83076(10) 0.48324(8) 0.0284(3) Uani 1 1 d . . . . .
C7 C 0.42861(4) 0.76763(10) 0.53571(8) 0.0301(3) Uani 1 1 d . . . . .
C8 C 0.42356(5) 0.78425(12) 0.60539(9) 0.0364(4) Uani 1 1 d . . . . .
H8 H 0.4312 0.7436 0.6407 0.044 Uiso 1 1 calc R . . . .
C9 C 0.40752(6) 0.85974(13) 0.62344(9) 0.0409(4) Uani 1 1 d . . . . .
H9 H 0.4047 0.8698 0.6704 0.049 Uiso 1 1 calc R . . . .
C10 C 0.39577(6) 0.91994(12) 0.57137(9) 0.0389(4) Uani 1 1 d . . . . .
H10 H 0.3843 0.9698 0.5833 0.047 Uiso 1 1 calc R . . . .
C11 C 0.40082(5) 0.90725(11) 0.50109(8) 0.0327(3) Uani 1 1 d . . . . .
C12 C 0.44526(5) 0.68274(11) 0.51738(8) 0.0325(3) Uani 1 1 d . . . . .
H12 H 0.4309 0.6631 0.4721 0.039 Uiso 1 1 calc R . . . .
C13 C 0.48529(5) 0.69141(12) 0.50636(10) 0.0392(4) Uani 1 1 d . . . . .
H13A H 0.4865 0.7288 0.4667 0.059 Uiso 1 1 calc GR . . . .
H13B H 0.4947 0.6359 0.4969 0.059 Uiso 1 1 calc GR . . . .
H13C H 0.4998 0.7150 0.5486 0.059 Uiso 1 1 calc GR . . . .
C14 C 0.44288(6) 0.61227(12) 0.57280(10) 0.0417(4) Uani 1 1 d . . . . .
H14A H 0.4590 0.6263 0.6165 0.062 Uiso 1 1 calc GR . . . .
H14B H 0.4502 0.5583 0.5551 0.062 Uiso 1 1 calc GR . . . .
H14C H 0.4180 0.6081 0.5815 0.062 Uiso 1 1 calc GR . . . .
C15 C 0.38741(6) 0.97721(11) 0.44675(9) 0.0389(4) Uani 1 1 d . . . . .
H15 H 0.3958 0.9630 0.4019 0.047 Uiso 1 1 calc R . . . .
C16 C 0.40311(7) 1.06520(13) 0.47177(12) 0.0530(5) Uani 1 1 d . . . . .
H16A H 0.3920 1.0844 0.5112 0.079 Uiso 1 1 calc GR . . . .
H16B H 0.3979 1.1056 0.4333 0.079 Uiso 1 1 calc GR . . . .
H16C H 0.4293 1.0607 0.4865 0.079 Uiso 1 1 calc GR . . . .
C17 C 0.34537(6) 0.98176(14) 0.43247(11) 0.0500(5) Uani 1 1 d . . . . .
H17A H 0.3355 0.9283 0.4125 0.075 Uiso 1 1 calc GR . . . .
H17B H 0.3376 1.0275 0.3995 0.075 Uiso 1 1 calc GR . . . .
H17C H 0.3366 0.9924 0.4764 0.075 Uiso 1 1 calc GR . . . .
C18 C 0.37109(4) 0.81344(10) 0.18281(8) 0.0289(3) Uani 1 1 d . . . . .
C19 C 0.34054(5) 0.86867(11) 0.17739(9) 0.0335(3) Uani 1 1 d . . . . .
C20 C 0.31543(6) 0.87086(14) 0.11379(10) 0.0457(4) Uani 1 1 d . . . . .
H20 H 0.2954 0.9080 0.1095 0.055 Uiso 1 1 calc R . . . .
C21 C 0.31986(6) 0.81877(15) 0.05699(10) 0.0501(5) Uani 1 1 d . . . . .
H21 H 0.3030 0.8210 0.0148 0.060 Uiso 1 1 calc R . . . .
C22 C 0.34936(6) 0.76365(13) 0.06322(9) 0.0430(4) Uani 1 1 d . . . . .
H22 H 0.3519 0.7281 0.0251 0.052 Uiso 1 1 calc R . . . .
C23 C 0.37562(5) 0.75968(11) 0.12546(8) 0.0342(3) Uani 1 1 d . . . . .
C24 C 0.33478(5) 0.92661(12) 0.23907(9) 0.0364(4) Uani 1 1 d . . . . .
H24 H 0.3473 0.8987 0.2827 0.044 Uiso 1 1 calc R . . . .
C25 C 0.35358(10) 1.01199(16) 0.23473(15) 0.0760(9) Uani 1 1 d . . . . .
H25A H 0.3789 1.0027 0.2303 0.114 Uiso 1 1 calc GR . . . .
H25B H 0.3524 1.0445 0.2772 0.114 Uiso 1 1 calc GR . . . .
H25C H 0.3414 1.0431 0.1939 0.114 Uiso 1 1 calc GR . . . .
C26 C 0.29478(6) 0.9343(2) 0.24684(14) 0.0664(7) Uani 1 1 d . . . . .
H26A H 0.2816 0.9653 0.2069 0.100 Uiso 1 1 calc GR . . . .
H26B H 0.2929 0.9645 0.2901 0.100 Uiso 1 1 calc GR . . . .
H26C H 0.2843 0.8780 0.2484 0.100 Uiso 1 1 calc GR . . . .
C27 C 0.40756(6) 0.69712(13) 0.12756(10) 0.0451(4) Uani 1 1 d . . . . .
H27 H 0.4244 0.7049 0.1728 0.054 Uiso 1 1 calc R . . . .
C28 C 0.42944(8) 0.71340(18) 0.06547(15) 0.0658(6) Uani 1 1 d . . . . .
H28A H 0.4142 0.6994 0.0209 0.099 Uiso 1 1 calc GR . . . .
H28B H 0.4511 0.6781 0.0720 0.099 Uiso 1 1 calc GR . . . .
H28C H 0.4365 0.7728 0.0653 0.099 Uiso 1 1 calc GR . . . .
C29 C 0.39441(8) 0.60484(15) 0.12307(15) 0.0622(6) Uani 1 1 d . . . . .
H29A H 0.3827 0.5921 0.1633 0.093 Uiso 1 1 calc GR . . . .
H29B H 0.4151 0.5672 0.1232 0.093 Uiso 1 1 calc GR . . . .
H29C H 0.3771 0.5967 0.0798 0.093 Uiso 1 1 calc GR . . . .
C30 C 0.31487(5) 0.69416(13) 0.41527(9) 0.0378(4) Uani 1 1 d . . . . .
C31 C 0.31531(5) 0.59442(13) 0.42198(9) 0.0397(4) Uani 1 1 d . . . . .
C32 C 0.27637(5) 0.73005(16) 0.38898(11) 0.0495(5) Uani 1 1 d . . . . .
H32A H 0.2783 0.7887 0.3744 0.074 Uiso 1 1 calc GR . . . .
H32B H 0.2621 0.7274 0.4268 0.074 Uiso 1 1 calc GR . . . .
H32C H 0.2645 0.6967 0.3492 0.074 Uiso 1 1 calc GR . . . .
C33 C 0.33127(6) 0.74036(15) 0.48396(10) 0.0461(4) Uani 1 1 d . . . . .
H33A H 0.3566 0.7235 0.4979 0.069 Uiso 1 1 calc GR . . . .
H33B H 0.3176 0.7254 0.5210 0.069 Uiso 1 1 calc GR . . . .
H33C H 0.3300 0.8013 0.4762 0.069 Uiso 1 1 calc GR . . . .
C34 C 0.28087(7) 0.55803(18) 0.44561(13) 0.0590(6) Uani 1 1 d . . . . .
H34A H 0.2596 0.5717 0.4107 0.089 Uiso 1 1 calc GR . . . .
H34B H 0.2781 0.5826 0.4907 0.089 Uiso 1 1 calc GR . . . .
H34C H 0.2831 0.4968 0.4503 0.089 Uiso 1 1 calc GR . . . .
C35 C 0.34925(6) 0.56103(15) 0.47216(10) 0.0491(5) Uani 1 1 d . . . . .
H35A H 0.3514 0.5002 0.4659 0.074 Uiso 1 1 calc GR . . . .
H35B H 0.3467 0.5729 0.5207 0.074 Uiso 1 1 calc GR . . . .
H35C H 0.3709 0.5890 0.4614 0.074 Uiso 1 1 calc GR . . . .
C37 C 0.33359(5) 0.34976(11) 0.24334(10) 0.0360(4) Uani 1 1 d D . . . .
C42 C 0.39303(4) 0.53820(10) 0.31772(8) 0.0288(3) Uani 1 1 d . . . . .
C43 C 0.43503(5) 0.52450(11) 0.32694(10) 0.0357(4) Uani 1 1 d . . . . .
C44 C 0.44740(5) 0.48414(13) 0.40097(12) 0.0480(5) Uani 1 1 d . . . . .
H44A H 0.4412 0.5219 0.4370 0.072 Uiso 1 1 calc GR . . . .
H44B H 0.4736 0.4753 0.4087 0.072 Uiso 1 1 calc GR . . . .
H44C H 0.4352 0.4300 0.4034 0.072 Uiso 1 1 calc GR . . . .
C45 C 0.45585(5) 0.60832(12) 0.32133(10) 0.0399(4) Uani 1 1 d . . . . .
H45A H 0.4470 0.6349 0.2761 0.060 Uiso 1 1 calc GR . . . .
H45B H 0.4817 0.5965 0.3252 0.060 Uiso 1 1 calc GR . . . .
H45C H 0.4519 0.6463 0.3591 0.060 Uiso 1 1 calc GR . . . .
C46 C 0.44367(6) 0.46052(16) 0.27093(14) 0.0571(6) Uani 1 1 d . . . . .
H46A H 0.4301 0.4084 0.2743 0.086 Uiso 1 1 calc GR . . . .
H46B H 0.4696 0.4482 0.2791 0.086 Uiso 1 1 calc GR . . . .
H46C H 0.4367 0.4848 0.2242 0.086 Uiso 1 1 calc GR . . . .
C47 C 0.31671(5) 0.63729(11) 0.23061(9) 0.0335(3) Uani 1 1 d . . . . .
H47A H 0.3276 0.6873 0.2118 0.040 Uiso 1 1 calc R . . . .
H47B H 0.3234 0.5877 0.2048 0.040 Uiso 1 1 calc R . . . .
C48 C 0.27503(5) 0.64683(16) 0.21434(11) 0.0495(5) Uani 1 1 d . . . . .
H48A H 0.2683 0.6996 0.2360 0.059 Uiso 1 1 calc R . . . .
H48B H 0.2641 0.5997 0.2368 0.059 Uiso 1 1 calc R . . . .
C49 C 0.25839(6) 0.64830(17) 0.13536(12) 0.0575(6) Uani 1 1 d . . . . .
H49A H 0.2323 0.6611 0.1308 0.069 Uiso 1 1 calc R . . . .
H49B H 0.2698 0.6944 0.1125 0.069 Uiso 1 1 calc R . . . .
C50 C 0.26283(9) 0.5670(2) 0.09683(16) 0.0836(10) Uani 1 1 d . . . . .
H50A H 0.2491 0.5704 0.0493 0.125 Uiso 1 1 calc GR . . . .
H50B H 0.2538 0.5199 0.1216 0.125 Uiso 1 1 calc GR . . . .
H50C H 0.2884 0.5581 0.0947 0.125 Uiso 1 1 calc GR . . . .
B1 B 0.33528(5) 0.62663(11) 0.31354(9) 0.0287(3) Uani 1 1 d . . . . .
B2 B 0.36829(5) 0.45327(12) 0.30550(10) 0.0323(4) Uani 1 1 d . . . . .
C36 C 0.33754(9) 0.33131(17) 0.32463(13) 0.0353(5) Uani 0.75 1 d D . . A 1
C38 C 0.30335(7) 0.35568(16) 0.35513(14) 0.0418(5) Uani 0.75 1 d D . . A 1
H38A H 0.3084 0.3505 0.4062 0.063 Uiso 0.75 1 calc GR . . A 1
H38B H 0.2834 0.3181 0.3362 0.063 Uiso 0.75 1 calc GR . . A 1
H38C H 0.2966 0.4139 0.3423 0.063 Uiso 0.75 1 calc GR . . A 1
C39 C 0.34958(10) 0.24020(18) 0.34623(18) 0.0483(7) Uani 0.75 1 d D . . A 1
H39A H 0.3729 0.2285 0.3318 0.072 Uiso 0.75 1 calc GR . . A 1
H39B H 0.3315 0.2003 0.3235 0.072 Uiso 0.75 1 calc GR . . A 1
H39C H 0.3520 0.2344 0.3971 0.072 Uiso 0.75 1 calc GR . . A 1
C40 C 0.29541(8) 0.34640(19) 0.20172(15) 0.0483(6) Uani 0.75 1 d D . . A 1
H40A H 0.2802 0.3879 0.2204 0.073 Uiso 0.75 1 calc GR . . A 1
H40B H 0.2854 0.2900 0.2054 0.073 Uiso 0.75 1 calc GR . . A 1
H40C H 0.2961 0.3591 0.1525 0.073 Uiso 0.75 1 calc GR . . A 1
C41 C 0.35975(8) 0.29539(17) 0.20646(15) 0.0474(6) Uani 0.75 1 d D . . A 1
H41A H 0.3603 0.3180 0.1597 0.071 Uiso 0.75 1 calc GR . . A 1
H41B H 0.3512 0.2371 0.2026 0.071 Uiso 0.75 1 calc GR . . A 1
H41C H 0.3841 0.2971 0.2341 0.071 Uiso 0.75 1 calc GR . . A 1
C36A C 0.3545(2) 0.3094(4) 0.3133(3) 0.0404(17) Uani 0.25 1 d D . . A 2
C38A C 0.3322(4) 0.2650(7) 0.3612(5) 0.059(2) Uani 0.25 1 d D . . A 2
H38D H 0.3484 0.2406 0.4010 0.089 Uiso 0.25 1 calc GR . . A 2
H38E H 0.3178 0.2203 0.3352 0.089 Uiso 0.25 1 calc GR . . A 2
H38F H 0.3161 0.3057 0.3782 0.089 Uiso 0.25 1 calc GR . . A 2
C39A C 0.3858(2) 0.2529(5) 0.2985(5) 0.0502(19) Uani 0.25 1 d D . . A 2
H39D H 0.3973 0.2785 0.2618 0.075 Uiso 0.25 1 calc GR . . A 2
H39E H 0.3764 0.1973 0.2832 0.075 Uiso 0.25 1 calc GR . . A 2
H39F H 0.4037 0.2470 0.3413 0.075 Uiso 0.25 1 calc GR . . A 2
C40A C 0.2934(2) 0.3766(5) 0.2535(5) 0.0475(18) Uani 0.25 1 d D . . A 2
H40D H 0.2948 0.4136 0.2942 0.071 Uiso 0.25 1 calc GR . . A 2
H40E H 0.2795 0.3261 0.2607 0.071 Uiso 0.25 1 calc GR . . A 2
H40F H 0.2815 0.4063 0.2116 0.071 Uiso 0.25 1 calc GR . . A 2
C41A C 0.3297(3) 0.2952(5) 0.1764(4) 0.0488(19) Uani 0.25 1 d D . . A 2
H41D H 0.3142 0.3243 0.1381 0.073 Uiso 0.25 1 calc GR . . A 2
H41E H 0.3188 0.2410 0.1851 0.073 Uiso 0.25 1 calc GR . . A 2
H41F H 0.3535 0.2858 0.1638 0.073 Uiso 0.25 1 calc GR . . A 2
C51 C 0.5000 1.1437(3) 0.2500 0.0828(15) Uani 1 2 d DS T P D .
H51 H 0.5135(10) 1.097(2) 0.271(2) 0.096(12) Uiso 1 1 d D . . . .
C52 C 0.47955(9) 1.1957(2) 0.29729(15) 0.0811(9) Uani 1 1 d D . . . .
H52A H 0.4631 1.2329 0.2657 0.097 Uiso 0.5 1 calc R . . B 1
H52B H 0.4978 1.2328 0.3248 0.097 Uiso 0.5 1 calc R . . B 1
H52C H 0.4579 1.2235 0.2707 0.097 Uiso 0.5 1 calc R . . C 2
H52D H 0.4952 1.2380 0.3249 0.097 Uiso 0.5 1 calc R . . C 2
C53 C 0.4566(2) 1.1596(6) 0.3503(4) 0.081(2) Uani 0.5 1 d D . . D 1
H53A H 0.4398 1.1171 0.3271 0.122 Uiso 0.5 1 calc GR . . D 1
H53B H 0.4428 1.2053 0.3675 0.122 Uiso 0.5 1 calc GR . . D 1
H53C H 0.4726 1.1338 0.3897 0.122 Uiso 0.5 1 calc GR . . D 1
C53A C 0.4696(3) 1.1226(6) 0.3431(6) 0.098(3) Uani 0.5 1 d D . . D 2
H53D H 0.4556 1.0803 0.3133 0.147 Uiso 0.5 1 calc GR . . D 2
H53E H 0.4551 1.1443 0.3768 0.147 Uiso 0.5 1 calc GR . . D 2
H53F H 0.4917 1.0968 0.3682 0.147 Uiso 0.5 1 calc GR . . D 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 2.0068(12) . ?
Mg1 N1 2.0603(13) . ?
Mg1 N2 2.0811(13) . ?
Mg1 N3 2.0865(14) . ?
Mg1 B1 2.6028(18) . ?
O1 C30 1.450(2) . ?
O1 B1 1.556(2) . ?
O2 C31 1.426(2) . ?
O2 B1 1.440(2) . ?
O3 B2 1.366(2) . ?
O3 C36 1.474(3) . ?
O3 C36A 1.507(7) . ?
O4 C37 1.450(2) . ?
O4 B2 1.356(2) . ?
N1 C2 1.335(2) . ?
N1 C6 1.440(2) . ?
N2 C4 1.326(2) . ?
N2 C18 1.444(2) . ?
N3 C42 1.272(2) . ?
N3 B1 1.598(2) . ?
C1 C2 1.522(2) . ?
C2 C3 1.398(2) . ?
C3 C4 1.410(2) . ?
C4 C5 1.517(2) . ?
C6 C7 1.412(2) . ?
C6 C11 1.404(2) . ?
C7 C8 1.392(2) . ?
C7 C12 1.522(2) . ?
C8 C9 1.384(3) . ?
C9 C10 1.379(3) . ?
C10 C11 1.393(2) . ?
C11 C15 1.525(2) . ?
C12 C13 1.528(2) . ?
C12 C14 1.534(2) . ?
C15 C16 1.532(3) . ?
C15 C17 1.526(3) . ?
C18 C19 1.405(2) . ?
C18 C23 1.406(2) . ?
C19 C20 1.393(2) . ?
C19 C24 1.522(2) . ?
C20 C21 1.382(3) . ?
C21 C22 1.373(3) . ?
C22 C23 1.398(2) . ?
C23 C27 1.522(3) . ?
C24 C25 1.507(3) . ?
C24 C26 1.508(3) . ?
C27 C28 1.557(3) . ?
C27 C29 1.514(3) . ?
C30 C31 1.558(3) . ?
C30 C32 1.527(3) . ?
C30 C33 1.524(3) . ?
C31 C34 1.523(3) . ?
C31 C35 1.529(3) . ?
C37 C36 1.555(3) . ?
C37 C40 1.493(3) . ?
C37 C41 1.536(3) . ?
C37 C36A 1.553(5) . ?
C37 C40A 1.579(8) . ?
C37 C41A 1.516(7) . ?
C42 C43 1.540(2) . ?
C42 B2 1.600(2) . ?
C43 C44 1.539(3) . ?
C43 C45 1.526(3) . ?
C43 C46 1.530(3) . ?
C47 C48 1.519(2) . ?
C47 B1 1.618(2) . ?
C48 C49 1.524(3) . ?
C49 C50 1.486(4) . ?
C36 C38 1.519(4) . ?
C36 C39 1.522(4) . ?
C36A C38A 1.493(12) . ?
C36A C39A 1.514(11) . ?
C51 C52 1.502(4) 2_655 ?
C51 C52 1.502(4) . ?
C52 C53 1.528(8) . ?
C52 C53A 1.515(8) . ?

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 N1 120.34(5) . . ?
O1 Mg1 N2 126.32(5) . . ?
O1 Mg1 N3 71.10(5) . . ?
O1 Mg1 B1 36.64(5) . . ?
N1 Mg1 N2 94.73(5) . . ?
N1 Mg1 N3 135.13(5) . . ?
N1 Mg1 B1 149.40(6) . . ?
N2 Mg1 N3 112.76(5) . . ?
N2 Mg1 B1 115.44(6) . . ?
N3 Mg1 B1 37.86(5) . . ?
C30 O1 Mg1 145.79(10) . . ?
C30 O1 B1 107.77(13) . . ?
B1 O1 Mg1 93.01(9) . . ?
C31 O2 B1 110.57(13) . . ?
B2 O3 C36 106.13(14) . . ?
B2 O3 C36A 106.7(2) . . ?
B2 O4 C37 107.42(13) . . ?
C2 N1 Mg1 119.00(10) . . ?
C2 N1 C6 116.40(13) . . ?
C6 N1 Mg1 124.36(10) . . ?
C4 N2 Mg1 118.89(10) . . ?
C4 N2 C18 117.95(13) . . ?
C18 N2 Mg1 123.15(10) . . ?
C42 N3 Mg1 147.78(11) . . ?
C42 N3 B1 122.56(13) . . ?
B1 N3 Mg1 88.86(9) . . ?
N1 C2 C1 120.34(14) . . ?
N1 C2 C3 125.11(14) . . ?
C3 C2 C1 114.49(15) . . ?
C2 C3 C4 130.16(16) . . ?
N2 C4 C3 124.85(15) . . ?
N2 C4 C5 121.23(15) . . ?
C3 C4 C5 113.90(15) . . ?
C7 C6 N1 119.93(14) . . ?
C11 C6 N1 119.55(14) . . ?
C11 C6 C7 120.50(15) . . ?
C6 C7 C12 121.66(14) . . ?
C8 C7 C6 118.18(16) . . ?
C8 C7 C12 120.16(15) . . ?
C9 C8 C7 121.61(16) . . ?
C10 C9 C8 119.65(16) . . ?
C9 C10 C11 121.03(17) . . ?
C6 C11 C15 123.10(15) . . ?
C10 C11 C6 118.99(15) . . ?
C10 C11 C15 117.90(16) . . ?
C7 C12 C13 112.87(14) . . ?
C7 C12 C14 113.13(15) . . ?
C13 C12 C14 108.94(14) . . ?
C11 C15 C16 111.50(15) . . ?
C11 C15 C17 110.90(16) . . ?
C17 C15 C16 109.37(17) . . ?
C19 C18 N2 118.09(14) . . ?
C19 C18 C23 120.33(15) . . ?
C23 C18 N2 121.53(15) . . ?
C18 C19 C24 121.30(15) . . ?
C20 C19 C18 118.95(16) . . ?
C20 C19 C24 119.75(16) . . ?
C21 C20 C19 121.04(19) . . ?
C22 C21 C20 119.67(17) . . ?
C21 C22 C23 121.63(17) . . ?
C18 C23 C27 123.52(15) . . ?
C22 C23 C18 118.36(17) . . ?
C22 C23 C27 118.12(16) . . ?
C25 C24 C19 110.87(16) . . ?
C25 C24 C26 113.5(2) . . ?
C26 C24 C19 112.76(16) . . ?
C23 C27 C28 111.77(18) . . ?
C29 C27 C23 111.61(19) . . ?
C29 C27 C28 108.22(18) . . ?
O1 C30 C31 102.81(14) . . ?
O1 C30 C32 107.60(15) . . ?
O1 C30 C33 110.90(15) . . ?
C32 C30 C31 112.83(16) . . ?
C33 C30 C31 113.79(16) . . ?
C33 C30 C32 108.65(17) . . ?
O2 C31 C30 104.06(13) . . ?
O2 C31 C34 108.55(16) . . ?
O2 C31 C35 109.12(16) . . ?
C34 C31 C30 113.42(18) . . ?
C34 C31 C35 108.77(17) . . ?
C35 C31 C30 112.71(16) . . ?
O4 C37 C36 103.71(14) . . ?
O4 C37 C40 109.84(17) . . ?
O4 C37 C41 102.74(17) . . ?
O4 C37 C36A 105.7(3) . . ?
O4 C37 C40A 97.4(3) . . ?
O4 C37 C41A 117.8(4) . . ?
C40 C37 C36 116.3(2) . . ?
C40 C37 C41 110.14(19) . . ?
C41 C37 C36 113.0(2) . . ?
C36A C37 C40A 110.0(5) . . ?
C41A C37 C36A 117.1(5) . . ?
C41A C37 C40A 106.9(5) . . ?
N3 C42 C43 122.38(14) . . ?
N3 C42 B2 121.69(14) . . ?
C43 C42 B2 115.92(14) . . ?
C44 C43 C42 107.31(15) . . ?
C45 C43 C42 112.27(14) . . ?
C45 C43 C44 109.79(15) . . ?
C45 C43 C46 110.08(17) . . ?
C46 C43 C42 109.42(14) . . ?
C46 C43 C44 107.84(17) . . ?
C48 C47 B1 117.06(15) . . ?
C47 C48 C49 115.26(18) . . ?
C50 C49 C48 114.4(2) . . ?
O1 B1 Mg1 50.35(7) . . ?
O1 B1 N3 98.05(11) . . ?
O1 B1 C47 115.88(13) . . ?
O2 B1 Mg1 139.96(11) . . ?
O2 B1 O1 104.01(13) . . ?
O2 B1 N3 115.82(13) . . ?
O2 B1 C47 113.28(13) . . ?
N3 B1 Mg1 53.27(7) . . ?
N3 B1 C47 109.00(13) . . ?
C47 B1 Mg1 106.24(10) . . ?
O3 B2 C42 125.09(15) . . ?
O4 B2 O3 114.18(15) . . ?
O4 B2 C42 120.37(15) . . ?
O3 C36 C37 102.00(17) . . ?
O3 C36 C38 108.9(2) . . ?
O3 C36 C39 107.4(2) . . ?
C38 C36 C37 112.8(2) . . ?
C38 C36 C39 110.6(2) . . ?
C39 C36 C37 114.5(2) . . ?
O3 C36A C37 100.6(4) . . ?
O3 C36A C39A 112.5(6) . . ?
C38A C36A O3 103.3(7) . . ?
C38A C36A C37 117.8(7) . . ?
C38A C36A C39A 110.9(7) . . ?
C39A C36A C37 111.1(6) . . ?
C52 C51 C52 114.8(4) 2_655 . ?
C51 C52 C53 125.9(4) . . ?
C51 C52 C53A 97.6(5) . . ?

####################################################################### 
# 
# 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_s19msh75_cpd_7
_database_code_depnum_ccdc_archive 'CCDC 2044865'
loop_
_audit_author_name
_audit_author_address
'Mary Mahon'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2020-11-17 deposited with the CCDC.	2020-12-11 downloaded from the CCDC.
;
_audit_creation_date             2019-05-10
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C51 H67 B Mg N4 O2'
_chemical_formula_sum            'C51 H67 B Mg N4 O2'
_chemical_formula_weight         803.20
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     'colourless block'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.38840(10)
_cell_length_b                   16.79590(10)
_cell_length_c                   24.2385(2)
_cell_angle_alpha                90
_cell_angle_beta                 95.3360(10)
_cell_angle_gamma                90
_cell_volume                     4616.21(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    13244
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.2690
_cell_measurement_theta_min      9.5650
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.657
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.88342
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.156
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1736
_exptl_crystal_size_max          0.236
_exptl_crystal_size_mid          0.133
_exptl_crystal_size_min          0.098
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0293
_diffrn_reflns_av_unetI/netI     0.0323
_diffrn_reflns_Laue_measured_fraction_full 0.990
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            24175
_diffrn_reflns_point_group_measured_fraction_full 0.990
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.309
_diffrn_reflns_theta_min         9.591
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.990
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7974
_reflns_number_total             8994
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.339
_refine_diff_density_min         -0.241
_refine_diff_density_rms         0.041
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     548
_refine_ls_number_reflns         8994
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0450
_refine_ls_R_factor_gt           0.0396
_refine_ls_restrained_S_all      1.042
_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)+(0.0559P)²+1.1543P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1028
_refine_ls_wR_factor_ref         0.1075
_refine_special_details          
;
 ?
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C12(H12), C15(H15), C24(H24), C27(H27)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C9(H9), C10(H10), C20(H20), C21(H21), C22(H22), C32(H32),
 C34(H34), C35(H35), C36(H36), C40(H40), C42(H42), C43(H43), C44(H44)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C),
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C37(H37A,H37B,H37C), C45(H45A,
 H45B,H45C), C48(H48A,H48B,H48C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C),
 C51(H51A,H51B,H51C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.23677(3) 0.24738(2) 0.58327(2) 0.01718(10) Uani 1 1 d . . . . .
O1 O 0.42955(7) 0.40635(5) 0.56260(4) 0.02312(18) Uani 1 1 d . . . . .
O2 O 0.27706(7) 0.35911(5) 0.61161(3) 0.01936(17) Uani 1 1 d . . . . .
N1 N 0.11203(8) 0.19867(6) 0.62722(4) 0.01842(19) Uani 1 1 d . . . . .
N2 N 0.19544(8) 0.17829(6) 0.51419(4) 0.01902(19) Uani 1 1 d . . . . .
N3 N 0.41504(8) 0.25828(6) 0.60298(4) 0.0196(2) Uani 1 1 d . . . . .
N4 N 0.54627(9) 0.29210(6) 0.67929(4) 0.0213(2) Uani 1 1 d . . . . .
C1 C 0.05468(13) 0.07060(8) 0.66735(6) 0.0300(3) Uani 1 1 d . . . . .
H1A H 0.1179 0.0573 0.6948 0.045 Uiso 1 1 calc GR . . . .
H1B H 0.0201 0.0226 0.6516 0.045 Uiso 1 1 calc GR . . . .
H1C H -0.0041 0.1006 0.6843 0.045 Uiso 1 1 calc GR . . . .
C2 C 0.10225(10) 0.11992(7) 0.62219(5) 0.0206(2) Uani 1 1 d . . . . .
C3 C 0.13581(11) 0.07644(7) 0.57655(5) 0.0223(2) Uani 1 1 d . . . . .
H3 H 0.1371 0.0215 0.5812 0.027 Uiso 1 1 calc R . . . .
C4 C 0.16768(10) 0.10313(7) 0.52503(5) 0.0211(2) Uani 1 1 d . . . . .
C5 C 0.17036(14) 0.03937(8) 0.48074(6) 0.0316(3) Uani 1 1 d . . . . .
H5A H 0.1267 0.0573 0.4473 0.047 Uiso 1 1 calc GR . . . .
H5B H 0.1355 -0.0086 0.4932 0.047 Uiso 1 1 calc GR . . . .
H5C H 0.2506 0.0291 0.4737 0.047 Uiso 1 1 calc GR . . . .
C6 C 0.04873(10) 0.23832(7) 0.66808(5) 0.0195(2) Uani 1 1 d . . . . .
C7 C -0.06745(10) 0.26485(7) 0.65241(5) 0.0226(2) Uani 1 1 d . . . . .
C8 C -0.13013(11) 0.30234(8) 0.69169(6) 0.0271(3) Uani 1 1 d . . . . .
H8 H -0.2072 0.3188 0.6819 0.033 Uiso 1 1 calc R . . . .
C9 C -0.07972(12) 0.31544(8) 0.74496(5) 0.0277(3) Uani 1 1 d . . . . .
H9 H -0.1227 0.3404 0.7708 0.033 Uiso 1 1 calc R . . . .
C10 C 0.03502(11) 0.29128(8) 0.75972(5) 0.0260(3) Uani 1 1 d . . . . .
H10 H 0.0688 0.3006 0.7956 0.031 Uiso 1 1 calc R . . . .
C11 C 0.10121(11) 0.25310(7) 0.72182(5) 0.0222(2) Uani 1 1 d . . . . .
C12 C -0.12503(11) 0.25261(9) 0.59378(5) 0.0282(3) Uani 1 1 d . . . . .
H12 H -0.0619 0.2492 0.5690 0.034 Uiso 1 1 calc R . . . .
C13 C -0.19393(17) 0.17490(10) 0.58874(8) 0.0487(4) Uani 1 1 d . . . . .
H13A H -0.1421 0.1313 0.5992 0.073 Uiso 1 1 calc GR . . . .
H13B H -0.2267 0.1679 0.5511 0.073 Uiso 1 1 calc GR . . . .
H13C H -0.2565 0.1765 0.6127 0.073 Uiso 1 1 calc GR . . . .
C14 C -0.20533(13) 0.32161(9) 0.57383(6) 0.0363(3) Uani 1 1 d . . . . .
H14A H -0.2717 0.3236 0.5955 0.054 Uiso 1 1 calc GR . . . .
H14B H -0.2325 0.3139 0.5355 0.054 Uiso 1 1 calc GR . . . .
H14C H -0.1622 0.3707 0.5780 0.054 Uiso 1 1 calc GR . . . .
C15 C 0.22762(11) 0.22987(9) 0.74028(5) 0.0288(3) Uani 1 1 d . . . . .
H15 H 0.2605 0.2035 0.7091 0.035 Uiso 1 1 calc R . . . .
C16 C 0.23415(15) 0.17137(11) 0.78890(6) 0.0422(4) Uani 1 1 d . . . . .
H16A H 0.2077 0.1973 0.8208 0.063 Uiso 1 1 calc GR . . . .
H16B H 0.3141 0.1539 0.7971 0.063 Uiso 1 1 calc GR . . . .
H16C H 0.1847 0.1263 0.7792 0.063 Uiso 1 1 calc GR . . . .
C17 C 0.30185(13) 0.30385(11) 0.75539(6) 0.0382(3) Uani 1 1 d . . . . .
H17A H 0.2970 0.3398 0.7244 0.057 Uiso 1 1 calc GR . . . .
H17B H 0.3825 0.2885 0.7645 0.057 Uiso 1 1 calc GR . . . .
H17C H 0.2727 0.3297 0.7867 0.057 Uiso 1 1 calc GR . . . .
C18 C 0.20779(11) 0.19947(7) 0.45733(5) 0.0200(2) Uani 1 1 d . . . . .
C19 C 0.31871(11) 0.19850(7) 0.43631(5) 0.0231(2) Uani 1 1 d . . . . .
C20 C 0.32600(12) 0.22166(8) 0.38136(5) 0.0265(3) Uani 1 1 d . . . . .
H20 H 0.3991 0.2219 0.3671 0.032 Uiso 1 1 calc R . . . .
C21 C 0.22681(13) 0.24430(8) 0.34766(5) 0.0278(3) Uani 1 1 d . . . . .
H21 H 0.2331 0.2584 0.3110 0.033 Uiso 1 1 calc R . . . .
C22 C 0.11852(12) 0.24575(8) 0.36893(5) 0.0267(3) Uani 1 1 d . . . . .
H22 H 0.0520 0.2610 0.3462 0.032 Uiso 1 1 calc R . . . .
C23 C 0.10676(11) 0.22471(7) 0.42399(5) 0.0230(2) Uani 1 1 d . . . . .
C24 C -0.01337(12) 0.23000(10) 0.44609(6) 0.0338(3) Uani 1 1 d . . . . .
H24 H -0.0019 0.2240 0.4865 0.041 Uiso 1 1 calc R . . . .
C25 C -0.09456(17) 0.16320(13) 0.42331(11) 0.0639(6) Uani 1 1 d . . . . .
H25A H -0.1069 0.1676 0.3837 0.096 Uiso 1 1 calc GR . . . .
H25B H -0.1689 0.1673 0.4388 0.096 Uiso 1 1 calc GR . . . .
H25C H -0.0590 0.1127 0.4331 0.096 Uiso 1 1 calc GR . . . .
C26 C -0.07196(15) 0.31068(11) 0.43349(7) 0.0459(4) Uani 1 1 d . . . . .
H26A H -0.0193 0.3525 0.4468 0.069 Uiso 1 1 calc GR . . . .
H26B H -0.1434 0.3140 0.4515 0.069 Uiso 1 1 calc GR . . . .
H26C H -0.0900 0.3162 0.3942 0.069 Uiso 1 1 calc GR . . . .
C27 C 0.43128(12) 0.17340(9) 0.47073(5) 0.0307(3) Uani 1 1 d . . . . .
H27 H 0.4109 0.1603 0.5081 0.037 Uiso 1 1 calc R . . . .
C28 C 0.48515(16) 0.09887(11) 0.44639(8) 0.0496(4) Uani 1 1 d . . . . .
H28A H 0.4277 0.0569 0.4435 0.074 Uiso 1 1 calc GR . . . .
H28B H 0.5528 0.0822 0.4702 0.074 Uiso 1 1 calc GR . . . .
H28C H 0.5086 0.1109 0.4103 0.074 Uiso 1 1 calc GR . . . .
C29 C 0.52234(14) 0.24017(11) 0.47573(7) 0.0439(4) Uani 1 1 d . . . . .
H29A H 0.5455 0.2528 0.4397 0.066 Uiso 1 1 calc GR . . . .
H29B H 0.5902 0.2233 0.4993 0.066 Uiso 1 1 calc GR . . . .
H29C H 0.4887 0.2864 0.4914 0.066 Uiso 1 1 calc GR . . . .
C30 C 0.47812(10) 0.23443(7) 0.64638(5) 0.0197(2) Uani 1 1 d . . . . .
C31 C 0.47690(10) 0.15247(7) 0.66909(5) 0.0220(2) Uani 1 1 d . . . . .
C32 C 0.52398(10) 0.13715(7) 0.72345(5) 0.0234(2) Uani 1 1 d . . . . .
H32 H 0.5675 0.1765 0.7431 0.028 Uiso 1 1 calc R . . . .
C33 C 0.50680(11) 0.06386(8) 0.74865(6) 0.0271(3) Uani 1 1 d . . . . .
C34 C 0.44146(12) 0.00601(8) 0.71848(6) 0.0324(3) Uani 1 1 d . . . . .
H34 H 0.4270 -0.0425 0.7351 0.039 Uiso 1 1 calc R . . . .
C35 C 0.39747(13) 0.01957(8) 0.66389(7) 0.0330(3) Uani 1 1 d . . . . .
H35 H 0.3557 -0.0203 0.6440 0.040 Uiso 1 1 calc R . . . .
C36 C 0.41546(11) 0.09225(8) 0.63893(6) 0.0272(3) Uani 1 1 d . . . . .
H36 H 0.3867 0.1009 0.6022 0.033 Uiso 1 1 calc R . . . .
C37 C 0.55451(14) 0.04739(9) 0.80769(6) 0.0358(3) Uani 1 1 d . . . . .
H37A H 0.6178 0.0837 0.8183 0.054 Uiso 1 1 calc GR . . . .
H37B H 0.5833 -0.0063 0.8106 0.054 Uiso 1 1 calc GR . . . .
H37C H 0.4928 0.0543 0.8317 0.054 Uiso 1 1 calc GR . . . .
C38 C 0.50900(10) 0.36152(7) 0.66184(5) 0.0197(2) Uani 1 1 d . . . . .
C39 C 0.56611(10) 0.43231(7) 0.68874(5) 0.0214(2) Uani 1 1 d . . . . .
C40 C 0.62344(10) 0.42679(7) 0.74247(5) 0.0219(2) Uani 1 1 d . . . . .
H40 H 0.6248 0.3782 0.7609 0.026 Uiso 1 1 calc R . . . .
C41 C 0.67831(10) 0.49236(8) 0.76876(5) 0.0242(2) Uani 1 1 d . . . . .
C42 C 0.67283(12) 0.56523(8) 0.74106(6) 0.0298(3) Uani 1 1 d . . . . .
H42 H 0.7066 0.6101 0.7585 0.036 Uiso 1 1 calc R . . . .
C43 C 0.61767(13) 0.57159(8) 0.68775(6) 0.0338(3) Uani 1 1 d . . . . .
H43 H 0.6156 0.6204 0.6696 0.041 Uiso 1 1 calc R . . . .
C44 C 0.56539(11) 0.50529(8) 0.66134(6) 0.0284(3) Uani 1 1 d . . . . .
H44 H 0.5299 0.5096 0.6253 0.034 Uiso 1 1 calc R . . . .
C45 C 0.74246(12) 0.48469(9) 0.82567(6) 0.0322(3) Uani 1 1 d . . . . .
H45A H 0.7133 0.4391 0.8440 0.048 Uiso 1 1 calc GR . . . .
H45B H 0.7297 0.5318 0.8468 0.048 Uiso 1 1 calc GR . . . .
H45C H 0.8253 0.4783 0.8225 0.048 Uiso 1 1 calc GR . . . .
C46 C 0.32236(11) 0.44457(7) 0.54017(5) 0.0242(2) Uani 1 1 d . . . . .
C47 C 0.23687(10) 0.43372(7) 0.58660(5) 0.0226(2) Uani 1 1 d . . . . .
C48 C 0.34749(13) 0.53160(8) 0.52772(6) 0.0326(3) Uani 1 1 d . . . . .
H48A H 0.3859 0.5564 0.5602 0.049 Uiso 1 1 calc GR . . . .
H48B H 0.2746 0.5586 0.5170 0.049 Uiso 1 1 calc GR . . . .
H48C H 0.3978 0.5345 0.4981 0.049 Uiso 1 1 calc GR . . . .
C49 C 0.27956(14) 0.40288(9) 0.48607(6) 0.0336(3) Uani 1 1 d . . . . .
H49A H 0.3407 0.4043 0.4613 0.050 Uiso 1 1 calc GR . . . .
H49B H 0.2108 0.4296 0.4692 0.050 Uiso 1 1 calc GR . . . .
H49C H 0.2603 0.3485 0.4936 0.050 Uiso 1 1 calc GR . . . .
C50 C 0.24968(12) 0.49715(8) 0.63171(6) 0.0284(3) Uani 1 1 d . . . . .
H50A H 0.2059 0.4815 0.6619 0.043 Uiso 1 1 calc GR . . . .
H50B H 0.2198 0.5469 0.6169 0.043 Uiso 1 1 calc GR . . . .
H50C H 0.3314 0.5030 0.6448 0.043 Uiso 1 1 calc GR . . . .
C51 C 0.10692(12) 0.42435(8) 0.56627(7) 0.0332(3) Uani 1 1 d . . . . .
H51A H 0.0972 0.3792 0.5420 0.050 Uiso 1 1 calc GR . . . .
H51B H 0.0798 0.4714 0.5466 0.050 Uiso 1 1 calc GR . . . .
H51C H 0.0619 0.4165 0.5974 0.050 Uiso 1 1 calc GR . . . .
B1 B 0.40949(11) 0.35302(8) 0.60715(5) 0.0193(2) 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
Mg1 O2 2.0360(9) . ?
Mg1 N1 2.0260(10) . ?
Mg1 N2 2.0556(10) . ?
Mg1 N3 2.0502(11) . ?
O1 C46 1.4402(15) . ?
O1 B1 1.4375(15) . ?
O2 C47 1.4477(14) . ?
O2 B1 1.5255(14) . ?
N1 C2 1.3319(16) . ?
N1 C6 1.4411(15) . ?
N2 C4 1.3334(16) . ?
N2 C18 1.4429(15) . ?
N3 C30 1.2815(16) . ?
N3 B1 1.5961(16) . ?
N4 C30 1.4359(15) . ?
N4 C38 1.2981(16) . ?
C1 C2 1.5127(16) . ?
C2 C3 1.4078(17) . ?
C3 C4 1.4059(17) . ?
C4 C5 1.5186(17) . ?
C6 C7 1.4141(16) . ?
C6 C11 1.4038(17) . ?
C7 C8 1.3925(18) . ?
C7 C12 1.5227(17) . ?
C8 C9 1.3809(19) . ?
C9 C10 1.3833(19) . ?
C10 C11 1.3972(17) . ?
C11 C15 1.5183(16) . ?
C12 C13 1.522(2) . ?
C12 C14 1.5267(19) . ?
C15 C16 1.531(2) . ?
C15 C17 1.528(2) . ?
C18 C19 1.4054(17) . ?
C18 C23 1.4084(17) . ?
C19 C20 1.3973(18) . ?
C19 C27 1.5226(17) . ?
C20 C21 1.3842(19) . ?
C21 C22 1.380(2) . ?
C22 C23 1.3990(18) . ?
C23 C24 1.5175(18) . ?
C24 C25 1.524(3) . ?
C24 C26 1.529(2) . ?
C27 C28 1.536(2) . ?
C27 C29 1.525(2) . ?
C30 C31 1.4831(17) . ?
C31 C32 1.3994(18) . ?
C31 C36 1.3971(18) . ?
C32 C33 1.3962(18) . ?
C33 C34 1.390(2) . ?
C33 C37 1.5083(19) . ?
C34 C35 1.389(2) . ?
C35 C36 1.386(2) . ?
C38 C39 1.4774(16) . ?
C38 B1 1.6681(16) . ?
C39 C40 1.4047(17) . ?
C39 C44 1.3937(18) . ?
C40 C41 1.3911(17) . ?
C41 C42 1.3946(19) . ?
C41 C45 1.5052(18) . ?
C42 C43 1.387(2) . ?
C43 C44 1.3906(19) . ?
C46 C47 1.5657(17) . ?
C46 C48 1.5250(17) . ?
C46 C49 1.5259(18) . ?
C47 C50 1.5239(17) . ?
C47 C51 1.5239(17) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Mg1 N2 145.34(4) . . ?
O2 Mg1 N3 69.63(4) . . ?
N1 Mg1 O2 109.99(4) . . ?
N1 Mg1 N2 94.69(4) . . ?
N1 Mg1 N3 129.87(4) . . ?
N3 Mg1 N2 112.77(4) . . ?
B1 O1 C46 111.90(9) . . ?
C47 O2 Mg1 127.15(7) . . ?
C47 O2 B1 107.73(9) . . ?
B1 O2 Mg1 96.17(6) . . ?
C2 N1 Mg1 114.18(8) . . ?
C2 N1 C6 118.61(10) . . ?
C6 N1 Mg1 126.50(8) . . ?
C4 N2 Mg1 114.48(8) . . ?
C4 N2 C18 117.88(10) . . ?
C18 N2 Mg1 127.13(8) . . ?
C30 N3 Mg1 129.11(8) . . ?
C30 N3 B1 106.39(10) . . ?
B1 N3 Mg1 93.41(7) . . ?
C38 N4 C30 106.35(10) . . ?
N1 C2 C1 120.67(11) . . ?
N1 C2 C3 124.09(11) . . ?
C3 C2 C1 115.23(11) . . ?
C4 C3 C2 130.09(11) . . ?
N2 C4 C3 124.23(11) . . ?
N2 C4 C5 120.50(11) . . ?
C3 C4 C5 115.27(11) . . ?
C7 C6 N1 118.45(10) . . ?
C11 C6 N1 121.49(10) . . ?
C11 C6 C7 120.03(11) . . ?
C6 C7 C12 121.27(11) . . ?
C8 C7 C6 119.03(11) . . ?
C8 C7 C12 119.70(11) . . ?
C9 C8 C7 121.09(12) . . ?
C8 C9 C10 119.72(12) . . ?
C9 C10 C11 121.26(12) . . ?
C6 C11 C15 122.56(11) . . ?
C10 C11 C6 118.83(11) . . ?
C10 C11 C15 118.61(11) . . ?
C7 C12 C14 112.73(12) . . ?
C13 C12 C7 111.40(12) . . ?
C13 C12 C14 109.66(12) . . ?
C11 C15 C16 111.63(12) . . ?
C11 C15 C17 110.48(12) . . ?
C17 C15 C16 110.56(12) . . ?
C19 C18 N2 120.94(10) . . ?
C19 C18 C23 120.63(11) . . ?
C23 C18 N2 118.37(11) . . ?
C18 C19 C27 122.95(11) . . ?
C20 C19 C18 118.51(11) . . ?
C20 C19 C27 118.54(11) . . ?
C21 C20 C19 121.42(12) . . ?
C22 C21 C20 119.53(12) . . ?
C21 C22 C23 121.33(12) . . ?
C18 C23 C24 122.03(11) . . ?
C22 C23 C18 118.53(12) . . ?
C22 C23 C24 119.44(11) . . ?
C23 C24 C25 111.43(14) . . ?
C23 C24 C26 111.86(13) . . ?
C25 C24 C26 109.95(14) . . ?
C19 C27 C28 111.18(12) . . ?
C19 C27 C29 111.82(12) . . ?
C29 C27 C28 109.70(13) . . ?
N3 C30 N4 118.55(11) . . ?
N3 C30 C31 124.81(11) . . ?
N4 C30 C31 116.31(10) . . ?
C32 C31 C30 120.27(11) . . ?
C36 C31 C30 119.96(11) . . ?
C36 C31 C32 119.27(11) . . ?
C33 C32 C31 121.14(12) . . ?
C32 C33 C37 121.60(13) . . ?
C34 C33 C32 118.44(12) . . ?
C34 C33 C37 119.94(12) . . ?
C35 C34 C33 120.97(13) . . ?
C36 C35 C34 120.35(13) . . ?
C35 C36 C31 119.77(12) . . ?
N4 C38 C39 117.51(10) . . ?
N4 C38 B1 111.06(10) . . ?
C39 C38 B1 131.16(10) . . ?
C40 C39 C38 120.23(11) . . ?
C44 C39 C38 120.98(11) . . ?
C44 C39 C40 118.79(11) . . ?
C41 C40 C39 121.51(11) . . ?
C40 C41 C42 118.43(12) . . ?
C40 C41 C45 120.74(12) . . ?
C42 C41 C45 120.83(12) . . ?
C43 C42 C41 120.81(12) . . ?
C42 C43 C44 120.30(12) . . ?
C43 C44 C39 120.11(12) . . ?
O1 C46 C47 103.80(9) . . ?
O1 C46 C48 109.50(10) . . ?
O1 C46 C49 108.16(10) . . ?
C48 C46 C47 113.23(11) . . ?
C48 C46 C49 108.70(11) . . ?
C49 C46 C47 113.20(11) . . ?
O2 C47 C46 102.02(9) . . ?
O2 C47 C50 107.42(10) . . ?
O2 C47 C51 107.80(10) . . ?
C50 C47 C46 114.20(10) . . ?
C51 C47 C46 115.45(11) . . ?
C51 C47 C50 109.24(11) . . ?
O1 B1 O2 103.81(9) . . ?
O1 B1 N3 124.32(10) . . ?
O1 B1 C38 113.57(10) . . ?
O2 B1 N3 96.69(8) . . ?
O2 B1 C38 122.75(9) . . ?
N3 B1 C38 96.18(9) . . ?


#===end

####################################################################### 
# 
# 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_s19msh49_cpd_3
_database_code_depnum_ccdc_archive 'CCDC 2044861'
loop_
_audit_author_name
_audit_author_address
'Mary Mahon'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2020-11-17 deposited with the CCDC.	2020-12-11 downloaded from the CCDC.
;
_audit_creation_date             2019-03-26
_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         'C43 H67 B Mg N4 O2, C3.5 H4'
_chemical_formula_sum            'C46.50 H71 B Mg N4 O2'
_chemical_formula_weight         753.19
_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 0.0181 0.0091 '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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   11.7365(2)
_cell_length_b                   12.6432(3)
_cell_length_c                   16.8901(4)
_cell_angle_alpha                90.694(2)
_cell_angle_beta                 108.261(2)
_cell_angle_gamma                105.976(2)
_cell_volume                     2274.81(9)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    14650
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      73.0690
_cell_measurement_theta_min      4.8220
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.631
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84865
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            ?
_exptl_crystal_density_diffrn    1.100
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             822
_exptl_crystal_size_max          0.315
_exptl_crystal_size_mid          0.216
_exptl_crystal_size_min          0.166
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25194
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.093
_diffrn_reflns_theta_min         2.771
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8134
_reflns_number_total             9038
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.262
_refine_diff_density_min         -0.212
_refine_diff_density_rms         0.037
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     555
_refine_ls_number_reflns         9038
_refine_ls_number_restraints     28
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0395
_refine_ls_restrained_S_all      1.050
_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)+(0.0536P)²+0.5935P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1041
_refine_ls_wR_factor_ref         0.1076
_refine_special_details          
;
The asymmetric unit comprises half of a molecule of the magnesium 
complex and half of a molecule of toluene. In each case, the 
remainder of the molecular entity is generated via a 
crystallographic inversion centre. This necessarily 
means that the toluene methyl group is disordered with 
the hydrogen atom which is para to it. The isopropyl 
methyl group attached to both C15 and C27 were also 
treated for disorder, in a 55:45 ratio. Bond distance 
and ADP restraints were included in the model, to 
assist convergence, for these fractional occupancy methyl carbons.
;
_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
 C15-C16 \\sim C15-C16A
 with sigma of 0.02
 C15-C17 \\sim C15-C17A
 with sigma of 0.02
 C27-C29 \\sim C27-C29A
 with sigma of 0.02
 C27-C28 \\sim C27-C28A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C28 \\sim C29 \\sim C28A \\sim C29A: within 2A with sigma of 0.02 and sigma for
terminal atoms of 0.01
C16 \\sim C17 \\sim C16A \\sim C17A: within 2A with sigma of 0.02 and sigma for
terminal atoms of 0.01
4. Others
 Fixed Sof: H15(0.55) H15A(0.45) H27(0.55) H27A(0.45) C16(0.55) H16A(0.55)
 H16B(0.55) H16C(0.55) C17(0.55) H17A(0.55) H17B(0.55) H17C(0.55) C28(0.55)
 H28A(0.55) H28B(0.55) H28C(0.55) C29(0.55) H29A(0.55) H29B(0.55) H29C(0.55)
 C16A(0.45) H16D(0.45) H16E(0.45) H16F(0.45) C17A(0.45) H17D(0.45) H17E(0.45)
 H17F(0.45) C28A(0.45) H28D(0.45) H28E(0.45) H28F(0.45) C29A(0.45) H29D(0.45)
 H29E(0.45) H29F(0.45) H45(0.5) C44(0.5) H44A(0.5) H44B(0.5) H44C(0.5)
5.a Ternary CH refined with riding coordinates:
 C00F(H00F), C12(H12), C15(H15), C15(H15A), C24(H24), C27(H27), C27(H27A),
 C31(H31)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C9(H9), C10(H10), C20(H20), C21(H21), C22(H22), C45(H45),
 C46(H46), C47(H47)
5.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C),
 C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C32(H32A,H32B,H32C), C33(H33A,H33B,
 H33C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C40(H40A,H40B,H40C), C41(H41A,
 H41B,H41C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C16(H16A,H16B,H16C),
 C17(H17A,H17B,H17C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C16A(H16D,H16E,
 H16F), C17A(H17D,H17E,H17F), C28A(H28D,H28E,H28F), C29A(H29D,H29E,H29F),
 C44(H44A,H44B,H44C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.39852(3) 0.33720(3) 0.28287(2) 0.01876(9) Uani 1 1 d . . . . .
O1 O 0.20660(9) 0.02422(7) 0.36723(6) 0.0355(2) Uani 1 1 d . . . . .
O2 O 0.21408(10) 0.06729(7) 0.23814(6) 0.0401(2) Uani 1 1 d . . . . .
N1 N 0.54510(8) 0.31851(8) 0.24840(6) 0.02196(19) Uani 1 1 d . . . . .
N2 N 0.30196(9) 0.36476(8) 0.16451(6) 0.02270(19) Uani 1 1 d . . . . .
N3 N 0.40941(8) 0.39420(7) 0.40524(5) 0.01885(18) Uani 1 1 d . . . . .
N4 N 0.31201(9) 0.22067(7) 0.34491(6) 0.02205(19) Uani 1 1 d . . . . .
C00F C 0.30472(11) 0.26477(9) 0.48985(7) 0.0254(2) Uani 1 1 d . . . . .
H00F H 0.3342 0.3329 0.5280 0.030 Uiso 1 1 calc R . . . .
C1 C 0.62544(12) 0.24891(11) 0.14634(8) 0.0320(3) Uani 1 1 d . . . . .
H1A H 0.6928 0.3149 0.1513 0.048 Uiso 1 1 calc GR . . . .
H1B H 0.5921 0.2148 0.0895 0.048 Uiso 1 1 calc GR . . . .
H1C H 0.6564 0.1984 0.1831 0.048 Uiso 1 1 calc GR . . . .
C2 C 0.52293(10) 0.27833(9) 0.17019(7) 0.0238(2) Uani 1 1 d . . . . .
C3 C 0.40900(11) 0.26380(10) 0.10488(7) 0.0272(2) Uani 1 1 d . . . . .
H3 H 0.3971 0.2179 0.0577 0.033 Uiso 1 1 calc R . . . .
C4 C 0.31068(11) 0.30862(10) 0.10057(7) 0.0268(2) Uani 1 1 d . . . . .
C5 C 0.21051(14) 0.29058(15) 0.01503(8) 0.0449(4) Uani 1 1 d . . . . .
H5A H 0.1364 0.2348 0.0155 0.067 Uiso 1 1 calc GR . . . .
H5B H 0.2409 0.2670 -0.0266 0.067 Uiso 1 1 calc GR . . . .
H5C H 0.1908 0.3585 0.0020 0.067 Uiso 1 1 calc GR . . . .
C6 C 0.67093(10) 0.33985(10) 0.30548(7) 0.0252(2) Uani 1 1 d . . . . .
C7 C 0.70623(11) 0.25747(11) 0.35374(8) 0.0306(3) Uani 1 1 d . . . . .
C8 C 0.82892(12) 0.28284(12) 0.40971(8) 0.0368(3) Uani 1 1 d . . . . .
H8 H 0.8536 0.2294 0.4426 0.044 Uiso 1 1 calc R . . . .
C9 C 0.91403(12) 0.38534(13) 0.41711(9) 0.0398(3) Uani 1 1 d . . . . .
H9 H 0.9952 0.4006 0.4547 0.048 Uiso 1 1 calc R . . . .
C10 C 0.87892(12) 0.46507(12) 0.36882(9) 0.0370(3) Uani 1 1 d . . . . .
H10 H 0.9371 0.5339 0.3739 0.044 Uiso 1 1 calc R . . . .
C11 C 0.75746(11) 0.44465(11) 0.31227(8) 0.0300(3) Uani 1 1 d . . . . .
C12 C 0.61634(13) 0.14235(11) 0.34627(8) 0.0369(3) Uani 1 1 d . . . . .
H12 H 0.5380 0.1383 0.3013 0.044 Uiso 1 1 calc R . . . .
C13 C 0.66831(19) 0.05213(13) 0.32266(11) 0.0540(4) Uani 1 1 d . . . . .
H13A H 0.6895 0.0676 0.2727 0.081 Uiso 1 1 calc GR . . . .
H13B H 0.6059 -0.0185 0.3129 0.081 Uiso 1 1 calc GR . . . .
H13C H 0.7420 0.0508 0.3676 0.081 Uiso 1 1 calc GR . . . .
C14 C 0.58544(15) 0.12072(14) 0.42667(10) 0.0463(3) Uani 1 1 d . . . . .
H14A H 0.6601 0.1208 0.4713 0.069 Uiso 1 1 calc GR . . . .
H14B H 0.5236 0.0501 0.4186 0.069 Uiso 1 1 calc GR . . . .
H14C H 0.5531 0.1776 0.4408 0.069 Uiso 1 1 calc GR . . . .
C15 C 0.72011(13) 0.53502(11) 0.26095(9) 0.0355(3) Uani 1 1 d D . . . .
H15 H 0.6306 0.5081 0.2280 0.043 Uiso 0.55 1 calc R . P A 1
H15A H 0.6397 0.4983 0.2176 0.043 Uiso 0.45 1 calc R . P B 2
C18 C 0.21454(11) 0.42919(10) 0.14540(7) 0.0262(2) Uani 1 1 d . . . . .
C19 C 0.09209(12) 0.38514(11) 0.14728(8) 0.0330(3) Uani 1 1 d . . . . .
C20 C 0.01271(14) 0.45259(14) 0.13063(10) 0.0467(4) Uani 1 1 d . . . . .
H20 H -0.0688 0.4246 0.1317 0.056 Uiso 1 1 calc R . . . .
C21 C 0.05279(15) 0.55971(14) 0.11272(11) 0.0495(4) Uani 1 1 d . . . . .
H21 H -0.0014 0.6034 0.1019 0.059 Uiso 1 1 calc R . . . .
C22 C 0.17335(15) 0.60222(12) 0.11090(9) 0.0413(3) Uani 1 1 d . . . . .
H22 H 0.1995 0.6744 0.0983 0.050 Uiso 1 1 calc R . . . .
C23 C 0.25675(13) 0.53869(11) 0.12768(8) 0.0328(3) Uani 1 1 d . . . . .
C24 C 0.04228(12) 0.26751(12) 0.16575(9) 0.0379(3) Uani 1 1 d . . . . .
H24 H 0.1085 0.2315 0.1739 0.045 Uiso 1 1 calc R . . . .
C25 C -0.07291(16) 0.20082(15) 0.09227(12) 0.0572(4) Uani 1 1 d . . . . .
H25A H -0.1420 0.2299 0.0873 0.086 Uiso 1 1 calc GR . . . .
H25B H -0.0955 0.1246 0.1026 0.086 Uiso 1 1 calc GR . . . .
H25C H -0.0530 0.2064 0.0412 0.086 Uiso 1 1 calc GR . . . .
C26 C 0.00830(15) 0.26611(14) 0.24588(10) 0.0481(4) Uani 1 1 d . . . . .
H26A H 0.0809 0.3058 0.2918 0.072 Uiso 1 1 calc GR . . . .
H26B H -0.0204 0.1910 0.2573 0.072 Uiso 1 1 calc GR . . . .
H26C H -0.0570 0.3006 0.2390 0.072 Uiso 1 1 calc GR . . . .
C27 C 0.38840(16) 0.58721(13) 0.12571(12) 0.0512(4) Uani 1 1 d D . . . .
H27 H 0.4404 0.5503 0.1662 0.061 Uiso 0.55 1 calc R . P C 1
H27A H 0.4369 0.5357 0.1471 0.061 Uiso 0.45 1 calc R . P D 2
C30 C 0.44896(10) 0.48968(8) 0.46532(7) 0.0188(2) Uani 1 1 d . . . . .
C31 C 0.37233(10) 0.57027(9) 0.43998(7) 0.0225(2) Uani 1 1 d . . . . .
H31 H 0.4167 0.6386 0.4781 0.027 Uiso 1 1 calc R . . . .
C32 C 0.35994(13) 0.59960(11) 0.35072(8) 0.0333(3) Uani 1 1 d . . . . .
H32A H 0.4414 0.6210 0.3443 0.050 Uiso 1 1 calc GR . . . .
H32B H 0.3240 0.6598 0.3403 0.050 Uiso 1 1 calc GR . . . .
H32C H 0.3066 0.5364 0.3114 0.050 Uiso 1 1 calc GR . . . .
C33 C 0.24250(12) 0.52614(11) 0.44851(9) 0.0344(3) Uani 1 1 d . . . . .
H33A H 0.1959 0.4602 0.4106 0.052 Uiso 1 1 calc GR . . . .
H33B H 0.1988 0.5810 0.4353 0.052 Uiso 1 1 calc GR . . . .
H33C H 0.2510 0.5095 0.5050 0.052 Uiso 1 1 calc GR . . . .
C34 C 0.34292(10) 0.29368(9) 0.41271(7) 0.0199(2) Uani 1 1 d . . . . .
C36 C 0.16175(12) 0.22169(11) 0.46789(8) 0.0331(3) Uani 1 1 d . . . . .
H36A H 0.1244 0.2758 0.4403 0.050 Uiso 1 1 calc GR . . . .
H36B H 0.1412 0.2084 0.5183 0.050 Uiso 1 1 calc GR . . . .
H36C H 0.1302 0.1540 0.4313 0.050 Uiso 1 1 calc GR . . . .
C37 C 0.36586(13) 0.18102(10) 0.53687(8) 0.0330(3) Uani 1 1 d . . . . .
H37A H 0.3334 0.1113 0.5026 0.049 Uiso 1 1 calc GR . . . .
H37B H 0.3473 0.1716 0.5883 0.049 Uiso 1 1 calc GR . . . .
H37C H 0.4551 0.2077 0.5492 0.049 Uiso 1 1 calc GR . . . .
C38 C 0.12619(13) -0.07247(10) 0.30862(9) 0.0367(3) Uani 1 1 d . . . . .
C39 C 0.17181(14) -0.05216(11) 0.23216(9) 0.0393(3) Uani 1 1 d . . . . .
C40 C -0.00822(16) -0.07008(15) 0.29098(15) 0.0649(5) Uani 1 1 d . . . . .
H40A H -0.0260 -0.0694 0.3427 0.097 Uiso 1 1 calc GR . . . .
H40B H -0.0647 -0.1345 0.2542 0.097 Uiso 1 1 calc GR . . . .
H40C H -0.0189 -0.0048 0.2649 0.097 Uiso 1 1 calc GR . . . .
C41 C 0.14403(19) -0.17593(12) 0.34905(11) 0.0569(5) Uani 1 1 d . . . . .
H41A H 0.2319 -0.1701 0.3697 0.085 Uiso 1 1 calc GR . . . .
H41B H 0.1004 -0.2395 0.3083 0.085 Uiso 1 1 calc GR . . . .
H41C H 0.1111 -0.1837 0.3947 0.085 Uiso 1 1 calc GR . . . .
C42 C 0.0708(2) -0.09535(14) 0.14766(11) 0.0691(6) Uani 1 1 d . . . . .
H42A H 0.0061 -0.0600 0.1403 0.104 Uiso 1 1 calc GR . . . .
H42B H 0.0355 -0.1739 0.1453 0.104 Uiso 1 1 calc GR . . . .
H42C H 0.1071 -0.0795 0.1039 0.104 Uiso 1 1 calc GR . . . .
C43 C 0.28422(19) -0.09255(15) 0.23894(14) 0.0631(5) Uani 1 1 d . . . . .
H43A H 0.3203 -0.0632 0.1972 0.095 Uiso 1 1 calc GR . . . .
H43B H 0.2581 -0.1719 0.2303 0.095 Uiso 1 1 calc GR . . . .
H43C H 0.3455 -0.0682 0.2937 0.095 Uiso 1 1 calc GR . . . .
B1 B 0.24564(12) 0.10764(11) 0.32093(8) 0.0254(3) Uani 1 1 d . . . . .
C16 C 0.7942(9) 0.5713(9) 0.2024(6) 0.072(2) Uani 0.55 1 d D U P E 1
H16A H 0.8823 0.5895 0.2332 0.108 Uiso 0.55 1 calc GR . P E 1
H16B H 0.7754 0.6351 0.1777 0.108 Uiso 0.55 1 calc GR . P E 1
H16C H 0.7720 0.5123 0.1590 0.108 Uiso 0.55 1 calc GR . P E 1
C17 C 0.7439(6) 0.6416(5) 0.3192(5) 0.0582(15) Uani 0.55 1 d D U P E 1
H17A H 0.7013 0.6228 0.3595 0.087 Uiso 0.55 1 calc GR . P E 1
H17B H 0.7128 0.6949 0.2859 0.087 Uiso 0.55 1 calc GR . P E 1
H17C H 0.8324 0.6723 0.3479 0.087 Uiso 0.55 1 calc GR . P E 1
C28 C 0.4064(9) 0.5655(5) 0.0451(5) 0.0829(17) Uani 0.55 1 d D U P F 1
H28A H 0.3829 0.4871 0.0303 0.124 Uiso 0.55 1 calc GR . P F 1
H28B H 0.4930 0.5976 0.0503 0.124 Uiso 0.55 1 calc GR . P F 1
H28C H 0.3551 0.5978 0.0023 0.124 Uiso 0.55 1 calc GR . P F 1
C29 C 0.4366(7) 0.7110(5) 0.1611(7) 0.0549(15) Uani 0.55 1 d D U P F 1
H29A H 0.3952 0.7529 0.1210 0.082 Uiso 0.55 1 calc GR . P F 1
H29B H 0.5255 0.7379 0.1720 0.082 Uiso 0.55 1 calc GR . P F 1
H29C H 0.4189 0.7188 0.2123 0.082 Uiso 0.55 1 calc GR . P F 1
C16A C 0.8110(7) 0.5885(10) 0.2138(7) 0.054(2) Uani 0.45 1 d D U P E 2
H16D H 0.8912 0.6277 0.2536 0.081 Uiso 0.45 1 calc GR . P E 2
H16E H 0.7778 0.6391 0.1783 0.081 Uiso 0.45 1 calc GR . P E 2
H16F H 0.8206 0.5319 0.1802 0.081 Uiso 0.45 1 calc GR . P E 2
C17A C 0.6937(6) 0.6128(6) 0.3140(5) 0.0533(16) Uani 0.45 1 d D U P E 2
H17D H 0.6285 0.5731 0.3348 0.080 Uiso 0.45 1 calc GR . P E 2
H17E H 0.6671 0.6685 0.2814 0.080 Uiso 0.45 1 calc GR . P E 2
H17F H 0.7683 0.6472 0.3604 0.080 Uiso 0.45 1 calc GR . P E 2
C28A C 0.3774(12) 0.5986(8) 0.0287(6) 0.107(3) Uani 0.45 1 d D U P F 2
H28D H 0.3339 0.5278 -0.0035 0.161 Uiso 0.45 1 calc GR . P F 2
H28E H 0.4600 0.6243 0.0244 0.161 Uiso 0.45 1 calc GR . P F 2
H28F H 0.3319 0.6504 0.0076 0.161 Uiso 0.45 1 calc GR . P F 2
C29A C 0.4633(10) 0.6994(8) 0.1659(9) 0.074(3) Uani 0.45 1 d D U P F 2
H29D H 0.4177 0.7509 0.1440 0.111 Uiso 0.45 1 calc GR . P F 2
H29E H 0.5413 0.7192 0.1546 0.111 Uiso 0.45 1 calc GR . P F 2
H29F H 0.4798 0.7014 0.2254 0.111 Uiso 0.45 1 calc GR . P F 2
C45 C 0.59853(18) -0.02873(13) 0.05623(13) 0.0568(4) Uani 1 1 d . . . . .
H45 H 0.6642 -0.0484 0.0940 0.068 Uiso 0.5 1 calc R . P G 2
C46 C 0.49080(19) -0.03271(14) 0.07529(13) 0.0586(4) Uani 1 1 d . . . . .
H46 H 0.4848 -0.0546 0.1266 0.070 Uiso 1 1 calc R . . . .
C47 C 0.39362(19) -0.00499(14) 0.01981(13) 0.0594(5) Uani 1 1 d . . . . .
H47 H 0.3217 -0.0088 0.0333 0.071 Uiso 1 1 calc R . . . .
C44 C 0.6984(4) -0.0603(3) 0.1129(3) 0.0649(10) Uani 0.5 1 d . . P H 1
H44A H 0.7470 -0.0012 0.1569 0.097 Uiso 0.5 1 calc GR . P H 1
H44B H 0.7510 -0.0757 0.0835 0.097 Uiso 0.5 1 calc GR . P H 1
H44C H 0.6648 -0.1253 0.1367 0.097 Uiso 0.5 1 calc GR . P H 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 N1 2.0501(10) . ?
Mg1 N2 2.0536(10) . ?
Mg1 N3 2.1343(9) . ?
Mg1 N4 2.0445(10) . ?
O1 C38 1.4543(14) . ?
O1 B1 1.3829(16) . ?
O2 C39 1.4455(15) . ?
O2 B1 1.3808(16) . ?
N1 C2 1.3290(15) . ?
N1 C6 1.4371(14) . ?
N2 C4 1.3308(15) . ?
N2 C18 1.4420(14) . ?
N3 C30 1.4385(13) . ?
N3 C34 1.3265(14) . ?
N4 C34 1.3509(14) . ?
N4 B1 1.4102(16) . ?
C00F H00F 0.9800 . ?
C00F C34 1.5231(15) . ?
C00F C36 1.5336(17) . ?
C00F C37 1.5325(17) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.5147(16) . ?
C2 C3 1.4050(16) . ?
C3 H3 0.9300 . ?
C3 C4 1.4023(16) . ?
C4 C5 1.5171(16) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.4025(17) . ?
C6 C11 1.4081(17) . ?
C7 C8 1.3984(17) . ?
C7 C12 1.5212(19) . ?
C8 H8 0.9300 . ?
C8 C9 1.378(2) . ?
C9 H9 0.9300 . ?
C9 C10 1.374(2) . ?
C10 H10 0.9300 . ?
C10 C11 1.3962(18) . ?
C11 C15 1.5201(19) . ?
C12 H12 0.9800 . ?
C12 C13 1.535(2) . ?
C12 C14 1.521(2) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15 0.9800 . ?
C15 H15A 0.9800 . ?
C15 C16 1.508(7) . ?
C15 C17 1.565(6) . ?
C15 C16A 1.542(7) . ?
C15 C17A 1.479(7) . ?
C18 C19 1.4017(18) . ?
C18 C23 1.4061(18) . ?
C19 C20 1.3976(18) . ?
C19 C24 1.516(2) . ?
C20 H20 0.9300 . ?
C20 C21 1.377(2) . ?
C21 H21 0.9300 . ?
C21 C22 1.379(2) . ?
C22 H22 0.9300 . ?
C22 C23 1.3957(18) . ?
C23 C27 1.509(2) . ?
C24 H24 0.9800 . ?
C24 C25 1.541(2) . ?
C24 C26 1.525(2) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27 0.9800 . ?
C27 H27A 0.9800 . ?
C27 C28 1.475(7) . ?
C27 C29 1.551(7) . ?
C27 C28A 1.614(8) . ?
C27 C29A 1.471(10) . ?
C30 C30 1.348(2) 2_666 ?
C30 C31 1.5179(14) . ?
C31 H31 0.9800 . ?
C31 C32 1.5288(16) . ?
C31 C33 1.5249(16) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 C39 1.545(2) . ?
C38 C40 1.520(2) . ?
C38 C41 1.518(2) . ?
C39 C42 1.518(2) . ?
C39 C43 1.514(2) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C16A H16D 0.9600 . ?
C16A H16E 0.9600 . ?
C16A H16F 0.9600 . ?
C17A H17D 0.9600 . ?
C17A H17E 0.9600 . ?
C17A H17F 0.9600 . ?
C28A H28D 0.9600 . ?
C28A H28E 0.9600 . ?
C28A H28F 0.9600 . ?
C29A H29D 0.9600 . ?
C29A H29E 0.9600 . ?
C29A H29F 0.9600 . ?
C45 H45 0.9300 . ?
C45 C46 1.388(3) . ?
C45 C47 1.380(3) 2_655 ?
C45 C44 1.419(4) . ?
C46 H46 0.9300 . ?
C46 C47 1.364(3) . ?
C47 C45 1.380(3) 2_655 ?
C47 H47 0.9300 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?

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
N1 Mg1 N2 93.25(4) . . ?
N1 Mg1 N3 125.92(4) . . ?
N2 Mg1 N3 133.02(4) . . ?
N4 Mg1 N1 120.61(4) . . ?
N4 Mg1 N2 120.39(4) . . ?
N4 Mg1 N3 64.62(4) . . ?
B1 O1 C38 107.58(10) . . ?
B1 O2 C39 107.99(10) . . ?
C2 N1 Mg1 119.04(7) . . ?
C2 N1 C6 117.07(9) . . ?
C6 N1 Mg1 123.78(7) . . ?
C4 N2 Mg1 116.80(7) . . ?
C4 N2 C18 117.53(9) . . ?
C18 N2 Mg1 125.22(7) . . ?
C30 N3 Mg1 144.90(7) . . ?
C34 N3 Mg1 89.50(6) . . ?
C34 N3 C30 125.32(9) . . ?
C34 N4 Mg1 92.71(7) . . ?
C34 N4 B1 136.20(10) . . ?
B1 N4 Mg1 131.09(8) . . ?
C34 C00F H00F 107.5 . . ?
C34 C00F C36 111.92(9) . . ?
C34 C00F C37 112.16(10) . . ?
C36 C00F H00F 107.5 . . ?
C37 C00F H00F 107.5 . . ?
C37 C00F C36 109.95(10) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N1 C2 C1 119.99(10) . . ?
N1 C2 C3 124.04(10) . . ?
C3 C2 C1 115.94(10) . . ?
C2 C3 H3 115.4 . . ?
C4 C3 C2 129.28(11) . . ?
C4 C3 H3 115.4 . . ?
N2 C4 C3 124.78(10) . . ?
N2 C4 C5 120.07(11) . . ?
C3 C4 C5 115.14(11) . . ?
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 . . ?
C7 C6 N1 120.28(10) . . ?
C7 C6 C11 120.81(11) . . ?
C11 C6 N1 118.90(11) . . ?
C6 C7 C12 122.24(11) . . ?
C8 C7 C6 118.22(12) . . ?
C8 C7 C12 119.53(12) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 C7 121.37(13) . . ?
C9 C8 H8 119.3 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 119.95(12) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 119.4 . . ?
C9 C10 C11 121.20(13) . . ?
C11 C10 H10 119.4 . . ?
C6 C11 C15 121.36(11) . . ?
C10 C11 C6 118.44(12) . . ?
C10 C11 C15 120.19(12) . . ?
C7 C12 H12 107.8 . . ?
C7 C12 C13 111.71(13) . . ?
C13 C12 H12 107.8 . . ?
C14 C12 C7 111.36(12) . . ?
C14 C12 H12 107.8 . . ?
C14 C12 C13 110.19(12) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15 109.0 . . ?
C11 C15 H15A 105.9 . . ?
C11 C15 C17 110.9(3) . . ?
C11 C15 C16A 113.6(5) . . ?
C16 C15 C11 113.1(4) . . ?
C16 C15 H15 109.0 . . ?
C16 C15 C17 105.8(5) . . ?
C17 C15 H15 109.0 . . ?
C16A C15 H15A 105.9 . . ?
C17A C15 C11 109.1(4) . . ?
C17A C15 H15A 105.9 . . ?
C17A C15 C16A 115.6(5) . . ?
C19 C18 N2 120.90(11) . . ?
C19 C18 C23 120.87(11) . . ?
C23 C18 N2 118.20(11) . . ?
C18 C19 C24 122.75(11) . . ?
C20 C19 C18 118.34(13) . . ?
C20 C19 C24 118.91(13) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 C19 121.29(15) . . ?
C21 C20 H20 119.4 . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 119.92(13) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 119.4 . . ?
C21 C22 C23 121.11(14) . . ?
C23 C22 H22 119.4 . . ?
C18 C23 C27 121.40(11) . . ?
C22 C23 C18 118.46(13) . . ?
C22 C23 C27 120.14(13) . . ?
C19 C24 H24 108.2 . . ?
C19 C24 C25 111.44(13) . . ?
C19 C24 C26 110.95(12) . . ?
C25 C24 H24 108.2 . . ?
C26 C24 H24 108.2 . . ?
C26 C24 C25 109.72(13) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27 105.7 . . ?
C23 C27 H27A 108.8 . . ?
C23 C27 C29 109.1(4) . . ?
C23 C27 C28A 106.9(5) . . ?
C28 C27 C23 115.4(4) . . ?
C28 C27 H27 105.7 . . ?
C28 C27 C29 114.3(5) . . ?
C29 C27 H27 105.7 . . ?
C28A C27 H27A 108.8 . . ?
C29A C27 C23 120.6(5) . . ?
C29A C27 H27A 108.8 . . ?
C29A C27 C28A 102.2(7) . . ?
N3 C30 C31 114.02(9) . . ?
C30 C30 N3 123.03(12) 2_666 . ?
C30 C30 C31 122.75(12) 2_666 . ?
C30 C31 H31 107.7 . . ?
C30 C31 C32 111.83(9) . . ?
C30 C31 C33 111.83(9) . . ?
C32 C31 H31 107.7 . . ?
C33 C31 H31 107.7 . . ?
C33 C31 C32 109.90(10) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N3 C34 N4 113.16(9) . . ?
N3 C34 C00F 123.00(9) . . ?
N4 C34 C00F 123.84(9) . . ?
C00F C36 H36A 109.5 . . ?
C00F C36 H36B 109.5 . . ?
C00F C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C00F C37 H37A 109.5 . . ?
C00F C37 H37B 109.5 . . ?
C00F C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O1 C38 C39 102.19(10) . . ?
O1 C38 C40 106.90(12) . . ?
O1 C38 C41 108.97(11) . . ?
C40 C38 C39 113.39(14) . . ?
C41 C38 C39 114.71(13) . . ?
C41 C38 C40 110.05(14) . . ?
O2 C39 C38 102.21(10) . . ?
O2 C39 C42 108.70(12) . . ?
O2 C39 C43 107.14(12) . . ?
C42 C39 C38 114.94(14) . . ?
C43 C39 C38 113.05(14) . . ?
C43 C39 C42 110.15(15) . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C39 C43 H43A 109.5 . . ?
C39 C43 H43B 109.5 . . ?
C39 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O1 B1 N4 131.11(11) . . ?
O2 B1 O1 110.88(10) . . ?
O2 B1 N4 117.99(11) . . ?
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 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C15 C16A H16D 109.5 . . ?
C15 C16A H16E 109.5 . . ?
C15 C16A H16F 109.5 . . ?
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C15 C17A H17D 109.5 . . ?
C15 C17A H17E 109.5 . . ?
C15 C17A H17F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
C27 C28A H28D 109.5 . . ?
C27 C28A H28E 109.5 . . ?
C27 C28A H28F 109.5 . . ?
H28D C28A H28E 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C27 C29A H29D 109.5 . . ?
C27 C29A H29E 109.5 . . ?
C27 C29A H29F 109.5 . . ?
H29D C29A H29E 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
C46 C45 H45 120.6 . . ?
C46 C45 C44 121.0(2) . . ?
C47 C45 H45 120.6 2_655 . ?
C47 C45 C46 118.78(19) 2_655 . ?
C47 C45 C44 120.2(2) 2_655 . ?
C45 C46 H46 119.6 . . ?
C47 C46 C45 120.87(19) . . ?
C47 C46 H46 119.6 . . ?
C45 C47 H47 119.8 2_655 . ?
C46 C47 C45 120.34(18) . 2_655 ?
C46 C47 H47 119.8 . . ?
C45 C44 H44A 109.5 . . ?
C45 C44 H44B 109.5 . . ?
C45 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?

####################################################################### 
# 
# 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_s19msh171_cpd_4
_database_code_depnum_ccdc_archive 'CCDC 2044862'
loop_
_audit_author_name
_audit_author_address
'Mary Mahon'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2020-11-17 deposited with the CCDC.	2020-12-11 downloaded from the CCDC.
;
_audit_creation_date             2020-02-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C53 H81 B2 Mg N3 O4, 0.85(C3 H7)'
_chemical_formula_sum            'C56 H88 B2 Mg N3 O4'
_chemical_formula_weight         913.22
_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 0.0181 0.0091 '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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   11.2114(2)
_cell_length_b                   12.0585(2)
_cell_length_c                   21.9245(3)
_cell_angle_alpha                89.0540(10)
_cell_angle_beta                 82.7760(10)
_cell_angle_gamma                72.506(2)
_cell_volume                     2803.79(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    12556
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.5330
_cell_measurement_theta_min      4.0630
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.608
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.901
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.082
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             998
_exptl_crystal_size_max          0.128
_exptl_crystal_size_mid          0.076
_exptl_crystal_size_min          0.064
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0369
_diffrn_reflns_av_unetI/netI     0.0385
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            35411
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.044
_diffrn_reflns_theta_min         3.845
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                9394
_reflns_number_total             11153
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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         0.445
_refine_diff_density_min         -0.295
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     616
_refine_ls_number_reflns         11153
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0649
_refine_ls_R_factor_gt           0.0560
_refine_ls_restrained_S_all      1.028
_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)+(0.1011P)²+0.5199P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1520
_refine_ls_wR_factor_ref         0.1615
_refine_special_details          
;
The asymmetric unit comprises one molecule of the complex and half of a 
hexane fragment with an occupancy of 85%. The latter is proximate to a 
crystallographic inversion centre which serves to generate the remainder. 
However, while said is predominantly it lies within a structural void and 
there is evidence of proximate residual electron density. This diffuse 
electron density was treated the solvent mask algorithm available in 
Olex-2 and, is accounted for in the formula presented herein as 15% 
of half of a hexane per asymmetric unit. 
;
_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. Others
 Fixed Sof: C54(0.85) H54A(0.85) H54B(0.85) H54C(0.85) C55(0.85) H55A(0.85)
 H55B(0.85) C56(0.85) H56A(0.85) H56B(0.85)
3.a Ternary CH refined with riding coordinates:
 C12(H12), C15(H15), C24(H24), C27(H27)
3.b Secondary CH2 refined with riding coordinates:
 C50(H50A,H50B), C51(H51A,H51B), C52(H52A,H52B), C55(H55A,H55B), C56(H56A,H56B)
3.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C9(H9), C10(H10), C20(H20), C21(H21), C22(H22), C38(H38),
 C39(H39), C40(H40), C41(H41)
3.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C),
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C32(H32A,H32B,H32C), C33(H33A,
 H33B,H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C43(H43A,H43B,H43C),
 C46(H46A,H46B,H46C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C49(H49A,H49B,
 H49C), C53(H53A,H53B,H53C), C54(H54A,H54B,H54C)
;
_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 0.29989(4) 0.41452(4) 0.74842(2) 0.02646(13) Uani 1 1 d . . . . .
O1 O 0.12360(10) 0.40938(10) 0.77464(5) 0.0306(2) Uani 1 1 d . . . . .
O2 O -0.02693(10) 0.55733(10) 0.83676(5) 0.0304(2) Uani 1 1 d . . . . .
O3 O 0.01946(11) 0.73843(11) 0.91782(6) 0.0388(3) Uani 1 1 d . . . . .
O4 O 0.03339(13) 0.83834(13) 0.83040(7) 0.0503(3) Uani 1 1 d . . . . .
N1 N 0.46047(12) 0.29032(11) 0.76707(6) 0.0287(3) Uani 1 1 d . . . . .
N2 N 0.37428(12) 0.44053(12) 0.65949(6) 0.0311(3) Uani 1 1 d . . . . .
N3 N 0.19856(11) 0.56679(11) 0.79852(6) 0.0269(3) Uani 1 1 d . . . . .
C1 C 0.69027(15) 0.19238(17) 0.74996(9) 0.0399(4) Uani 1 1 d . . . . .
H1A H 0.6845 0.1852 0.7938 0.060 Uiso 1 1 calc GR . . . .
H1B H 0.7616 0.2184 0.7354 0.060 Uiso 1 1 calc GR . . . .
H1C H 0.7003 0.1182 0.7312 0.060 Uiso 1 1 calc GR . . . .
C2 C 0.57106(14) 0.27973(14) 0.73319(7) 0.0319(3) Uani 1 1 d . . . . .
C3 C 0.58734(15) 0.34039(16) 0.67939(8) 0.0354(3) Uani 1 1 d . . . . .
H3 H 0.6703 0.3373 0.6659 0.042 Uiso 1 1 calc R . . . .
C4 C 0.49832(15) 0.40524(16) 0.64240(7) 0.0343(3) Uani 1 1 d . . . . .
C5 C 0.55419(17) 0.4297(2) 0.57893(8) 0.0467(4) Uani 1 1 d . . . . .
H5A H 0.4931 0.4382 0.5508 0.070 Uiso 1 1 calc GR . . . .
H5B H 0.6278 0.3663 0.5653 0.070 Uiso 1 1 calc GR . . . .
H5C H 0.5770 0.5001 0.5805 0.070 Uiso 1 1 calc GR . . . .
C6 C 0.45699(13) 0.20803(14) 0.81488(7) 0.0301(3) Uani 1 1 d . . . . .
C7 C 0.45025(14) 0.24220(14) 0.87663(7) 0.0307(3) Uani 1 1 d . . . . .
C8 C 0.44190(16) 0.16188(16) 0.92228(8) 0.0375(4) Uani 1 1 d . . . . .
H8 H 0.4390 0.1824 0.9633 0.045 Uiso 1 1 calc R . . . .
C9 C 0.43787(18) 0.05180(16) 0.90735(9) 0.0438(4) Uani 1 1 d . . . . .
H9 H 0.4307 -0.0003 0.9383 0.053 Uiso 1 1 calc R . . . .
C10 C 0.44444(18) 0.01943(16) 0.84689(9) 0.0428(4) Uani 1 1 d . . . . .
H10 H 0.4414 -0.0545 0.8375 0.051 Uiso 1 1 calc R . . . .
C11 C 0.45564(15) 0.09559(14) 0.79915(8) 0.0359(3) Uani 1 1 d . . . . .
C12 C 0.45439(14) 0.36294(14) 0.89351(7) 0.0313(3) Uani 1 1 d . . . . .
H12 H 0.4070 0.4174 0.8652 0.038 Uiso 1 1 calc R . . . .
C13 C 0.58873(17) 0.37149(17) 0.88478(9) 0.0428(4) Uani 1 1 d . . . . .
H13A H 0.6406 0.3129 0.9084 0.064 Uiso 1 1 calc GR . . . .
H13B H 0.5879 0.4470 0.8984 0.064 Uiso 1 1 calc GR . . . .
H13C H 0.6221 0.3599 0.8421 0.064 Uiso 1 1 calc GR . . . .
C14 C 0.39378(17) 0.40502(16) 0.95864(8) 0.0391(4) Uani 1 1 d . . . . .
H14A H 0.3126 0.3925 0.9661 0.059 Uiso 1 1 calc GR . . . .
H14B H 0.3840 0.4865 0.9630 0.059 Uiso 1 1 calc GR . . . .
H14C H 0.4466 0.3626 0.9877 0.059 Uiso 1 1 calc GR . . . .
C15 C 0.46380(18) 0.05563(16) 0.73282(9) 0.0420(4) Uani 1 1 d . . . . .
H15 H 0.4962 0.1090 0.7063 0.050 Uiso 1 1 calc R . . . .
C16 C 0.5543(2) -0.0672(2) 0.71930(12) 0.0603(6) Uani 1 1 d . . . . .
H16A H 0.6354 -0.0709 0.7306 0.090 Uiso 1 1 calc GR . . . .
H16B H 0.5624 -0.0854 0.6762 0.090 Uiso 1 1 calc GR . . . .
H16C H 0.5218 -0.1222 0.7426 0.090 Uiso 1 1 calc GR . . . .
C17 C 0.3348(2) 0.06080(19) 0.71538(10) 0.0508(5) Uani 1 1 d . . . . .
H17A H 0.2971 0.0151 0.7433 0.076 Uiso 1 1 calc GR . . . .
H17B H 0.3444 0.0305 0.6742 0.076 Uiso 1 1 calc GR . . . .
H17C H 0.2818 0.1400 0.7176 0.076 Uiso 1 1 calc GR . . . .
C18 C 0.29539(15) 0.49704(16) 0.61388(7) 0.0337(3) Uani 1 1 d . . . . .
C19 C 0.28184(16) 0.61281(17) 0.59842(7) 0.0371(4) Uani 1 1 d . . . . .
C20 C 0.20217(17) 0.66278(18) 0.55467(8) 0.0424(4) Uani 1 1 d . . . . .
H20 H 0.1913 0.7400 0.5444 0.051 Uiso 1 1 calc R . . . .
C21 C 0.13947(18) 0.6000(2) 0.52649(9) 0.0467(4) Uani 1 1 d . . . . .
H21 H 0.0888 0.6341 0.4966 0.056 Uiso 1 1 calc R . . . .
C22 C 0.15189(17) 0.48644(19) 0.54264(9) 0.0446(4) Uani 1 1 d . . . . .
H22 H 0.1084 0.4449 0.5237 0.054 Uiso 1 1 calc R . . . .
C23 C 0.22857(16) 0.43255(17) 0.58691(8) 0.0379(4) Uani 1 1 d . . . . .
C24 C 0.34756(19) 0.68809(18) 0.62824(8) 0.0429(4) Uani 1 1 d . . . . .
H24 H 0.4104 0.6368 0.6516 0.052 Uiso 1 1 calc R . . . .
C25 C 0.4170(2) 0.7495(2) 0.58065(11) 0.0587(6) Uani 1 1 d . . . . .
H25A H 0.4775 0.6926 0.5534 0.088 Uiso 1 1 calc GR . . . .
H25B H 0.4595 0.7930 0.6014 0.088 Uiso 1 1 calc GR . . . .
H25C H 0.3573 0.8014 0.5575 0.088 Uiso 1 1 calc GR . . . .
C26 C 0.2547(2) 0.7777(2) 0.67327(10) 0.0532(5) Uani 1 1 d . . . . .
H26A H 0.1926 0.8301 0.6514 0.080 Uiso 1 1 calc GR . . . .
H26B H 0.2992 0.8208 0.6929 0.080 Uiso 1 1 calc GR . . . .
H26C H 0.2137 0.7387 0.7038 0.080 Uiso 1 1 calc GR . . . .
C27 C 0.24288(18) 0.30710(18) 0.60312(9) 0.0428(4) Uani 1 1 d . . . . .
H27 H 0.2585 0.2989 0.6462 0.051 Uiso 1 1 calc R . . . .
C28 C 0.3576(2) 0.2250(2) 0.56517(13) 0.0638(6) Uani 1 1 d . . . . .
H28A H 0.3461 0.2307 0.5224 0.096 Uiso 1 1 calc GR . . . .
H28B H 0.3674 0.1466 0.5780 0.096 Uiso 1 1 calc GR . . . .
H28C H 0.4315 0.2460 0.5711 0.096 Uiso 1 1 calc GR . . . .
C29 C 0.1258(2) 0.2706(2) 0.59840(13) 0.0618(6) Uani 1 1 d . . . . .
H29A H 0.0535 0.3266 0.6200 0.093 Uiso 1 1 calc GR . . . .
H29B H 0.1357 0.1957 0.6163 0.093 Uiso 1 1 calc GR . . . .
H29C H 0.1143 0.2664 0.5559 0.093 Uiso 1 1 calc GR . . . .
C30 C 0.04652(15) 0.35642(15) 0.81676(8) 0.0339(3) Uani 1 1 d . . . . .
C31 C -0.00694(14) 0.45072(14) 0.86886(8) 0.0323(3) Uani 1 1 d . . . . .
C32 C 0.12420(17) 0.24082(16) 0.83893(10) 0.0433(4) Uani 1 1 d . . . . .
H32A H 0.1500 0.1850 0.8054 0.065 Uiso 1 1 calc GR . . . .
H32B H 0.0745 0.2140 0.8714 0.065 Uiso 1 1 calc GR . . . .
H32C H 0.1974 0.2502 0.8541 0.065 Uiso 1 1 calc GR . . . .
C33 C -0.05605(17) 0.33704(18) 0.78252(10) 0.0446(4) Uani 1 1 d . . . . .
H33A H -0.1123 0.4108 0.7731 0.067 Uiso 1 1 calc GR . . . .
H33B H -0.1024 0.2944 0.8079 0.067 Uiso 1 1 calc GR . . . .
H33C H -0.0181 0.2937 0.7451 0.067 Uiso 1 1 calc GR . . . .
C34 C 0.08642(17) 0.44378(16) 0.91516(8) 0.0380(4) Uani 1 1 d . . . . .
H34A H 0.1693 0.4320 0.8935 0.057 Uiso 1 1 calc GR . . . .
H34B H 0.0869 0.3800 0.9420 0.057 Uiso 1 1 calc GR . . . .
H34C H 0.0615 0.5150 0.9390 0.057 Uiso 1 1 calc GR . . . .
C35 C -0.13252(16) 0.44818(17) 0.90387(9) 0.0429(4) Uani 1 1 d . . . . .
H35A H -0.1579 0.5061 0.9363 0.064 Uiso 1 1 calc GR . . . .
H35B H -0.1234 0.3728 0.9211 0.064 Uiso 1 1 calc GR . . . .
H35C H -0.1953 0.4641 0.8762 0.064 Uiso 1 1 calc GR . . . .
C36 C 0.20995(14) 0.64890(13) 0.83160(7) 0.0278(3) Uani 1 1 d . . . . .
C37 C 0.34014(14) 0.65906(13) 0.83436(7) 0.0292(3) Uani 1 1 d . . . . .
C38 C 0.43288(15) 0.61254(15) 0.78520(7) 0.0334(3) Uani 1 1 d . . . . .
H38 H 0.4114 0.5782 0.7523 0.040 Uiso 1 1 calc R . . . .
C39 C 0.55586(16) 0.61548(17) 0.78353(8) 0.0396(4) Uani 1 1 d . . . . .
H39 H 0.6158 0.5829 0.7503 0.048 Uiso 1 1 calc R . . . .
C40 C 0.58835(16) 0.66757(16) 0.83198(9) 0.0392(4) Uani 1 1 d . . . . .
H40 H 0.6704 0.6704 0.8317 0.047 Uiso 1 1 calc R . . . .
C41 C 0.49771(17) 0.71531(15) 0.88082(8) 0.0372(4) Uani 1 1 d . . . . .
H41 H 0.5201 0.7505 0.9131 0.045 Uiso 1 1 calc R . . . .
C42 C 0.37322(16) 0.71258(14) 0.88344(8) 0.0339(3) Uani 1 1 d . . . . .
C43 C 0.28192(18) 0.76686(19) 0.93903(10) 0.0486(5) Uani 1 1 d . . . . .
H43A H 0.2222 0.8369 0.9275 0.073 Uiso 1 1 calc GR . . . .
H43B H 0.3273 0.7849 0.9699 0.073 Uiso 1 1 calc GR . . . .
H43C H 0.2381 0.7133 0.9551 0.073 Uiso 1 1 calc GR . . . .
C44 C -0.09588(16) 0.83493(15) 0.92480(8) 0.0365(3) Uani 1 1 d . . . . .
C45 C -0.08563(16) 0.90483(15) 0.86420(9) 0.0391(4) Uani 1 1 d . . . . .
C46 C -0.20464(19) 0.7832(2) 0.93220(12) 0.0561(5) Uani 1 1 d . . . . .
H46A H -0.1971 0.7327 0.8976 0.084 Uiso 1 1 calc GR . . . .
H46B H -0.2830 0.8446 0.9344 0.084 Uiso 1 1 calc GR . . . .
H46C H -0.2026 0.7396 0.9693 0.084 Uiso 1 1 calc GR . . . .
C47 C -0.0969(3) 0.8997(2) 0.98357(11) 0.0716(7) Uani 1 1 d . . . . .
H47A H -0.0937 0.8480 1.0175 0.107 Uiso 1 1 calc GR . . . .
H47B H -0.1726 0.9640 0.9903 0.107 Uiso 1 1 calc GR . . . .
H47C H -0.0250 0.9280 0.9801 0.107 Uiso 1 1 calc GR . . . .
C48 C -0.1847(2) 0.9064(3) 0.82280(12) 0.0712(7) Uani 1 1 d . . . . .
H48A H -0.1627 0.9358 0.7834 0.107 Uiso 1 1 calc GR . . . .
H48B H -0.2653 0.9555 0.8411 0.107 Uiso 1 1 calc GR . . . .
H48C H -0.1890 0.8288 0.8177 0.107 Uiso 1 1 calc GR . . . .
C49 C -0.0793(4) 1.0264(2) 0.87353(15) 0.0827(9) Uani 1 1 d . . . . .
H49A H -0.0081 1.0233 0.8944 0.124 Uiso 1 1 calc GR . . . .
H49B H -0.1552 1.0716 0.8978 0.124 Uiso 1 1 calc GR . . . .
H49C H -0.0705 1.0616 0.8343 0.124 Uiso 1 1 calc GR . . . .
C50 C 0.02381(14) 0.61764(15) 0.72657(7) 0.0337(3) Uani 1 1 d . . . . .
H50A H 0.0040 0.6995 0.7372 0.040 Uiso 1 1 calc R . . . .
H50B H 0.0937 0.5996 0.6937 0.040 Uiso 1 1 calc R . . . .
C51 C -0.08998(16) 0.59961(18) 0.70137(8) 0.0401(4) Uani 1 1 d . . . . .
H51A H -0.0673 0.5207 0.6850 0.048 Uiso 1 1 calc R . . . .
H51B H -0.1577 0.6084 0.7349 0.048 Uiso 1 1 calc R . . . .
C52 C -0.13773(19) 0.6841(2) 0.65111(9) 0.0529(5) Uani 1 1 d . . . . .
H52A H -0.1679 0.7624 0.6685 0.063 Uiso 1 1 calc R . . . .
H52B H -0.0679 0.6806 0.6195 0.063 Uiso 1 1 calc R . . . .
C53 C -0.2430(2) 0.6593(3) 0.62168(11) 0.0722(8) Uani 1 1 d . . . . .
H53A H -0.2636 0.7109 0.5881 0.108 Uiso 1 1 calc GR . . . .
H53B H -0.3161 0.6712 0.6517 0.108 Uiso 1 1 calc GR . . . .
H53C H -0.2159 0.5802 0.6066 0.108 Uiso 1 1 calc GR . . . .
B1 B 0.07103(15) 0.54342(15) 0.78573(8) 0.0288(3) Uani 1 1 d . . . . .
B2 B 0.08426(16) 0.74339(16) 0.86234(8) 0.0307(3) Uani 1 1 d . . . . .
C54 C 0.7283(5) 0.0326(5) 0.5731(3) 0.1168(17) Uani 0.85 1 d . . P . .
H54A H 0.6991 0.0238 0.5347 0.175 Uiso 0.85 1 calc GR . P . .
H54B H 0.6696 0.0980 0.5958 0.175 Uiso 0.85 1 calc GR . P . .
H54C H 0.7352 -0.0366 0.5965 0.175 Uiso 0.85 1 calc GR . P . .
C55 C 0.8519(6) 0.0519(5) 0.5614(3) 0.125(2) Uani 0.85 1 d . . P . .
H55A H 0.8384 0.1347 0.5563 0.150 Uiso 0.85 1 calc R . P . .
H55B H 0.8938 0.0302 0.5978 0.150 Uiso 0.85 1 calc R . P . .
C56 C 0.9378(5) -0.0089(4) 0.5086(2) 0.1037(14) Uani 0.85 1 d . . P . .
H56A H 0.8927 0.0098 0.4730 0.124 Uiso 0.85 1 calc R . P . .
H56B H 0.9527 -0.0915 0.5151 0.124 Uiso 0.85 1 calc R . P . .


_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 2.0069(11) . ?
Mg1 N1 2.0483(13) . ?
Mg1 N2 2.0792(14) . ?
Mg1 N3 2.0899(14) . ?
O1 C30 1.4557(18) . ?
O1 B1 1.557(2) . ?
O2 C31 1.426(2) . ?
O2 B1 1.440(2) . ?
O3 C44 1.449(2) . ?
O3 B2 1.346(2) . ?
O4 C45 1.449(2) . ?
O4 B2 1.345(2) . ?
N1 C2 1.335(2) . ?
N1 C6 1.436(2) . ?
N2 C4 1.332(2) . ?
N2 C18 1.4437(19) . ?
N3 C36 1.283(2) . ?
N3 B1 1.5963(19) . ?
C1 C2 1.515(2) . ?
C2 C3 1.399(2) . ?
C3 C4 1.407(2) . ?
C4 C5 1.515(2) . ?
C6 C7 1.408(2) . ?
C6 C11 1.410(2) . ?
C7 C8 1.396(2) . ?
C7 C12 1.524(2) . ?
C8 C9 1.388(3) . ?
C9 C10 1.375(3) . ?
C10 C11 1.400(3) . ?
C11 C15 1.523(3) . ?
C12 C13 1.528(2) . ?
C12 C14 1.527(2) . ?
C15 C16 1.532(3) . ?
C15 C17 1.525(3) . ?
C18 C19 1.399(3) . ?
C18 C23 1.412(2) . ?
C19 C20 1.398(2) . ?
C19 C24 1.529(3) . ?
C20 C21 1.376(3) . ?
C21 C22 1.379(3) . ?
C22 C23 1.399(2) . ?
C23 C27 1.514(3) . ?
C24 C25 1.536(3) . ?
C24 C26 1.526(3) . ?
C27 C28 1.523(3) . ?
C27 C29 1.520(3) . ?
C30 C31 1.555(2) . ?
C30 C32 1.514(2) . ?
C30 C33 1.525(2) . ?
C31 C34 1.531(2) . ?
C31 C35 1.525(2) . ?
C36 C37 1.510(2) . ?
C36 B2 1.600(2) . ?
C37 C38 1.395(2) . ?
C37 C42 1.407(2) . ?
C38 C39 1.386(2) . ?
C39 C40 1.383(3) . ?
C40 C41 1.380(3) . ?
C41 C42 1.400(2) . ?
C42 C43 1.507(3) . ?
C44 C45 1.572(3) . ?
C44 C46 1.519(3) . ?
C44 C47 1.515(3) . ?
C45 C48 1.516(3) . ?
C45 C49 1.507(3) . ?
C50 C51 1.526(2) . ?
C50 B1 1.617(2) . ?
C51 C52 1.524(3) . ?
C52 C53 1.519(3) . ?
C54 C55 1.464(8) . ?
C55 C56 1.458(7) . ?
C56 C56 1.477(10) 2_756 ?

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 N1 125.04(5) . . ?
O1 Mg1 N2 125.80(5) . . ?
O1 Mg1 N3 71.16(5) . . ?
N1 Mg1 N2 94.30(6) . . ?
N1 Mg1 N3 128.51(5) . . ?
N2 Mg1 N3 114.76(6) . . ?
C30 O1 Mg1 144.39(10) . . ?
C30 O1 B1 107.40(11) . . ?
B1 O1 Mg1 93.07(8) . . ?
C31 O2 B1 109.16(12) . . ?
B2 O3 C44 109.04(13) . . ?
B2 O4 C45 108.93(14) . . ?
C2 N1 Mg1 120.93(11) . . ?
C2 N1 C6 117.72(13) . . ?
C6 N1 Mg1 121.28(10) . . ?
C4 N2 Mg1 120.67(11) . . ?
C4 N2 C18 117.16(13) . . ?
C18 N2 Mg1 122.16(10) . . ?
C36 N3 Mg1 143.53(11) . . ?
C36 N3 B1 127.41(13) . . ?
B1 N3 Mg1 88.88(9) . . ?
N1 C2 C1 120.26(15) . . ?
N1 C2 C3 124.86(14) . . ?
C3 C2 C1 114.81(14) . . ?
C2 C3 C4 130.35(15) . . ?
N2 C4 C3 124.32(15) . . ?
N2 C4 C5 121.20(15) . . ?
C3 C4 C5 114.44(15) . . ?
C7 C6 N1 119.60(14) . . ?
C7 C6 C11 121.19(15) . . ?
C11 C6 N1 119.17(15) . . ?
C6 C7 C12 121.15(14) . . ?
C8 C7 C6 118.35(15) . . ?
C8 C7 C12 120.48(15) . . ?
C9 C8 C7 120.89(17) . . ?
C10 C9 C8 120.23(16) . . ?
C9 C10 C11 121.30(17) . . ?
C6 C11 C15 122.48(15) . . ?
C10 C11 C6 118.01(17) . . ?
C10 C11 C15 119.50(16) . . ?
C7 C12 C13 112.07(14) . . ?
C7 C12 C14 114.37(14) . . ?
C14 C12 C13 108.70(14) . . ?
C11 C15 C16 112.67(16) . . ?
C11 C15 C17 111.91(16) . . ?
C17 C15 C16 109.23(17) . . ?
C19 C18 N2 121.40(15) . . ?
C19 C18 C23 120.98(15) . . ?
C23 C18 N2 117.58(15) . . ?
C18 C19 C24 123.10(15) . . ?
C20 C19 C18 118.42(17) . . ?
C20 C19 C24 118.46(17) . . ?
C21 C20 C19 121.33(19) . . ?
C20 C21 C22 119.87(16) . . ?
C21 C22 C23 121.29(17) . . ?
C18 C23 C27 121.42(15) . . ?
C22 C23 C18 118.06(17) . . ?
C22 C23 C27 120.47(16) . . ?
C19 C24 C25 112.54(16) . . ?
C26 C24 C19 111.29(16) . . ?
C26 C24 C25 109.75(19) . . ?
C23 C27 C28 111.14(17) . . ?
C23 C27 C29 113.94(17) . . ?
C29 C27 C28 110.67(19) . . ?
O1 C30 C31 102.19(12) . . ?
O1 C30 C32 111.38(13) . . ?
O1 C30 C33 107.93(14) . . ?
C32 C30 C31 113.31(15) . . ?
C32 C30 C33 109.14(15) . . ?
C33 C30 C31 112.62(14) . . ?
O2 C31 C30 103.45(12) . . ?
O2 C31 C34 109.95(13) . . ?
O2 C31 C35 108.39(13) . . ?
C34 C31 C30 112.24(14) . . ?
C35 C31 C30 113.98(14) . . ?
C35 C31 C34 108.65(14) . . ?
N3 C36 C37 118.61(14) . . ?
N3 C36 B2 118.15(13) . . ?
C37 C36 B2 122.93(13) . . ?
C38 C37 C36 117.83(14) . . ?
C38 C37 C42 118.23(14) . . ?
C42 C37 C36 123.93(15) . . ?
C39 C38 C37 122.54(16) . . ?
C40 C39 C38 119.12(17) . . ?
C41 C40 C39 119.31(15) . . ?
C40 C41 C42 122.35(16) . . ?
C37 C42 C43 123.54(15) . . ?
C41 C42 C37 118.43(16) . . ?
C41 C42 C43 118.02(15) . . ?
O3 C44 C45 103.61(13) . . ?
O3 C44 C46 107.00(15) . . ?
O3 C44 C47 106.67(17) . . ?
C46 C44 C45 114.48(16) . . ?
C47 C44 C45 115.10(17) . . ?
C47 C44 C46 109.2(2) . . ?
O4 C45 C44 103.87(13) . . ?
O4 C45 C48 105.49(18) . . ?
O4 C45 C49 107.41(19) . . ?
C48 C45 C44 114.08(17) . . ?
C49 C45 C44 115.02(19) . . ?
C49 C45 C48 110.1(2) . . ?
C51 C50 B1 117.27(14) . . ?
C52 C51 C50 113.41(16) . . ?
C53 C52 C51 113.6(2) . . ?
O1 B1 N3 98.27(11) . . ?
O1 B1 C50 115.32(13) . . ?
O2 B1 O1 103.97(12) . . ?
O2 B1 N3 117.52(13) . . ?
O2 B1 C50 113.40(13) . . ?
N3 B1 C50 107.65(12) . . ?
O3 B2 C36 127.03(15) . . ?
O4 B2 O3 114.31(15) . . ?
O4 B2 C36 118.64(15) . . ?
C56 C55 C54 117.6(6) . . ?
C55 C56 C56 121.7(6) . 2_756 ?

_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 -0.500 0.000 0.500 151.5 6.8 ?
2 0.215 -0.042 0.838 10.4 0.3 ?
3 0.785 0.042 0.162 10.4 0.3 ?


####################################################################### 
# 
# 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_s19msh50_cpd_5
_database_code_depnum_ccdc_archive 'CCDC 2044863'
loop_
_audit_author_name
_audit_author_address
'Mary Mahon'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2020-11-17 deposited with the CCDC.	2020-12-11 downloaded from the CCDC.
;
_audit_creation_date             2019-03-26
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C59 H74 B Mg N5 O2'
_chemical_formula_sum            'C65 H88 B Mg N5 O2'
_chemical_formula_weight         1006.52
_chemical_melting_point          ?
_chemical_oxdiff_usercomment     'colorless crystals'
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.1719 0.1771 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 '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                   18.4280(5)
_cell_length_b                   13.0574(3)
_cell_length_c                   27.8233(9)
_cell_angle_alpha                90
_cell_angle_beta                 106.588(3)
_cell_angle_gamma                90
_cell_volume                     6416.3(3)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    4623
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.9970
_cell_measurement_theta_min      3.7540
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.563
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.886
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.042
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2184
_exptl_crystal_size_max          0.211
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.055
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0426
_diffrn_reflns_av_unetI/netI     0.0630
_diffrn_reflns_Laue_measured_fraction_full 0.969
_diffrn_reflns_Laue_measured_fraction_max 0.948
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       8
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            26516
_diffrn_reflns_point_group_measured_fraction_full 0.969
_diffrn_reflns_point_group_measured_fraction_max 0.948
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.143
_diffrn_reflns_theta_min         3.769
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.969
_diffrn_measured_fraction_theta_max 0.948
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8208
_reflns_number_total             12194
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_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    'olex2.solve (Bourhis et al., 2015)'
_refine_diff_density_max         0.418
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.052
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.986
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     630
_refine_ls_number_reflns         12194
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0887
_refine_ls_R_factor_gt           0.0621
_refine_ls_restrained_S_all      0.986
_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)+(0.1093P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1665
_refine_ls_wR_factor_ref         0.1854
_refine_special_details          
;
The asymmetric unit in this structure contains 2 regions of solvent 
in addition to one molecule of the main feature. Both solvent regions 
contained disordered hexane moieties which were treated with the 
solvent mask algorithm available in Olex-2 in preference to multi-
component modelling accompanied by a large number of restraints. 
Based on the electron density present, a guest solvent allowance of 
1 molecule of hexane per motif has been made in the formula as 
presented herein.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C12(H12), C15(H15), C24(H24), C27(H27)
2.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C9(H9), C10(H10), C20(H20), C21(H21), C22(H22), C32(H32),
 C33(H33), C34(H34), C35(H35), C40(H40), C41(H41), C42(H42), C43(H43), C48(H48),
  C49(H49), C50(H50), C51(H51)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C),
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C37(H37A,H37B,H37C), C45(H45A,
 H45B,H45C), C53(H53A,H53B,H53C), C56(H56A,H56B,H56C), C57(H57A,H57B,H57C),
 C58(H58A,H58B,H58C), C59(H59A,H59B,H59C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_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 0.72485(3) 0.57117(5) 0.72456(3) 0.02712(15) Uani 1 1 d . . . . .
O1 O 0.73873(9) 0.71196(13) 0.85273(7) 0.0417(4) Uani 1 1 d . . . . .
O2 O 0.71403(9) 0.53841(14) 0.85697(7) 0.0429(4) Uani 1 1 d . . . . .
N1 N 0.68233(9) 0.70475(13) 0.68910(7) 0.0306(4) Uani 1 1 d . . . . .
N2 N 0.62551(9) 0.49467(13) 0.70012(7) 0.0314(4) Uani 1 1 d . . . . .
N3 N 0.78168(10) 0.47404(15) 0.68506(8) 0.0367(4) Uani 1 1 d . . . . .
N4 N 0.79118(10) 0.58932(14) 0.79774(7) 0.0323(4) Uani 1 1 d . . . . .
N5 N 0.90604(10) 0.58406(16) 0.86293(7) 0.0383(4) Uani 1 1 d . . . . .
C1 C 0.57671(14) 0.82835(19) 0.66061(13) 0.0530(7) Uani 1 1 d . . . . .
H1A H 0.5717 0.8684 0.6884 0.080 Uiso 1 1 calc GR . . . .
H1B H 0.5280 0.8204 0.6366 0.080 Uiso 1 1 calc GR . . . .
H1C H 0.6104 0.8624 0.6451 0.080 Uiso 1 1 calc GR . . . .
C2 C 0.60849(12) 0.72377(16) 0.67910(9) 0.0360(4) Uani 1 1 d . . . . .
C3 C 0.55475(11) 0.65248(17) 0.68526(9) 0.0371(5) Uani 1 1 d . . . . .
H3 H 0.5078 0.6799 0.6843 0.045 Uiso 1 1 calc R . . . .
C4 C 0.56118(12) 0.54671(17) 0.69260(9) 0.0354(4) Uani 1 1 d . . . . .
C5 C 0.48876(13) 0.4905(2) 0.69219(13) 0.0525(7) Uani 1 1 d . . . . .
H5A H 0.4771 0.4410 0.6656 0.079 Uiso 1 1 calc GR . . . .
H5B H 0.4479 0.5387 0.6871 0.079 Uiso 1 1 calc GR . . . .
H5C H 0.4955 0.4563 0.7237 0.079 Uiso 1 1 calc GR . . . .
C6 C 0.72943(11) 0.78130(15) 0.67577(9) 0.0337(4) Uani 1 1 d . . . . .
C7 C 0.76423(12) 0.85782(16) 0.71092(10) 0.0389(5) Uani 1 1 d . . . . .
C8 C 0.80669(14) 0.9327(2) 0.69490(12) 0.0508(6) Uani 1 1 d . . . . .
H8 H 0.8293 0.9847 0.7169 0.061 Uiso 1 1 calc R . . . .
C9 C 0.81586(16) 0.9315(2) 0.64752(13) 0.0587(8) Uani 1 1 d . . . . .
H9 H 0.8429 0.9835 0.6376 0.070 Uiso 1 1 calc R . . . .
C10 C 0.78509(16) 0.8537(2) 0.61499(11) 0.0545(7) Uani 1 1 d . . . . .
H10 H 0.7930 0.8524 0.5834 0.065 Uiso 1 1 calc R . . . .
C11 C 0.74210(13) 0.77627(18) 0.62837(10) 0.0403(5) Uani 1 1 d . . . . .
C12 C 0.75735(13) 0.86175(17) 0.76356(10) 0.0422(5) Uani 1 1 d . . . . .
H12 H 0.7305 0.8000 0.7691 0.051 Uiso 1 1 calc R . . . .
C13 C 0.71211(18) 0.9553(2) 0.77195(15) 0.0647(8) Uani 1 1 d . . . . .
H13A H 0.7389 1.0167 0.7686 0.097 Uiso 1 1 calc GR . . . .
H13B H 0.7057 0.9523 0.8050 0.097 Uiso 1 1 calc GR . . . .
H13C H 0.6633 0.9554 0.7475 0.097 Uiso 1 1 calc GR . . . .
C14 C 0.83472(15) 0.8638(2) 0.80304(11) 0.0477(6) Uani 1 1 d . . . . .
H14A H 0.8651 0.8081 0.7972 0.072 Uiso 1 1 calc GR . . . .
H14B H 0.8280 0.8571 0.8359 0.072 Uiso 1 1 calc GR . . . .
H14C H 0.8596 0.9275 0.8009 0.072 Uiso 1 1 calc GR . . . .
C15 C 0.70961(15) 0.6904(2) 0.59196(10) 0.0462(6) Uani 1 1 d . . . . .
H15 H 0.6985 0.6333 0.6116 0.055 Uiso 1 1 calc R . . . .
C16 C 0.6356(2) 0.7207(3) 0.55404(15) 0.0790(10) Uani 1 1 d . . . . .
H16A H 0.5990 0.7382 0.5713 0.118 Uiso 1 1 calc GR . . . .
H16B H 0.6170 0.6644 0.5318 0.118 Uiso 1 1 calc GR . . . .
H16C H 0.6440 0.7787 0.5351 0.118 Uiso 1 1 calc GR . . . .
C17 C 0.7651(2) 0.6513(3) 0.56513(14) 0.0694(9) Uani 1 1 d . . . . .
H17A H 0.7745 0.7040 0.5436 0.104 Uiso 1 1 calc GR . . . .
H17B H 0.7441 0.5923 0.5455 0.104 Uiso 1 1 calc GR . . . .
H17C H 0.8118 0.6329 0.5894 0.104 Uiso 1 1 calc GR . . . .
C18 C 0.62148(11) 0.38705(16) 0.68951(9) 0.0351(4) Uani 1 1 d . . . . .
C19 C 0.59900(13) 0.35486(18) 0.63961(10) 0.0426(5) Uani 1 1 d . . . . .
C20 C 0.59671(18) 0.2497(2) 0.62930(12) 0.0547(6) Uani 1 1 d . . . . .
H20 H 0.5812 0.2273 0.5962 0.066 Uiso 1 1 calc R . . . .
C21 C 0.6173(2) 0.1788(2) 0.66774(13) 0.0614(8) Uani 1 1 d . . . . .
H21 H 0.6145 0.1091 0.6606 0.074 Uiso 1 1 calc R . . . .
C22 C 0.64179(17) 0.2118(2) 0.71642(12) 0.0533(6) Uani 1 1 d . . . . .
H22 H 0.6569 0.1637 0.7420 0.064 Uiso 1 1 calc R . . . .
C23 C 0.64472(13) 0.31573(18) 0.72859(10) 0.0406(5) Uani 1 1 d . . . . .
C24 C 0.58061(15) 0.4295(2) 0.59552(10) 0.0472(6) Uani 1 1 d . . . . .
H24 H 0.5876 0.4989 0.6094 0.057 Uiso 1 1 calc R . . . .
C25 C 0.4991(2) 0.4205(4) 0.56348(17) 0.1023(18) Uani 1 1 d . . . . .
H25A H 0.4931 0.3589 0.5439 0.153 Uiso 1 1 calc GR . . . .
H25B H 0.4864 0.4786 0.5415 0.153 Uiso 1 1 calc GR . . . .
H25C H 0.4662 0.4183 0.5847 0.153 Uiso 1 1 calc GR . . . .
C26 C 0.63352(18) 0.4171(3) 0.56337(12) 0.0614(7) Uani 1 1 d . . . . .
H26A H 0.6849 0.4251 0.5837 0.092 Uiso 1 1 calc GR . . . .
H26B H 0.6223 0.4681 0.5375 0.092 Uiso 1 1 calc GR . . . .
H26C H 0.6271 0.3502 0.5484 0.092 Uiso 1 1 calc GR . . . .
C27 C 0.67294(14) 0.34734(19) 0.78282(10) 0.0441(5) Uani 1 1 d . . . . .
H27 H 0.6663 0.4216 0.7843 0.053 Uiso 1 1 calc R . . . .
C28 C 0.6279(2) 0.2974(3) 0.81478(14) 0.0675(8) Uani 1 1 d . . . . .
H28A H 0.5752 0.3143 0.8014 0.101 Uiso 1 1 calc GR . . . .
H28B H 0.6460 0.3221 0.8486 0.101 Uiso 1 1 calc GR . . . .
H28C H 0.6340 0.2244 0.8144 0.101 Uiso 1 1 calc GR . . . .
C29 C 0.75735(16) 0.3244(2) 0.80431(11) 0.0550(7) Uani 1 1 d . . . . .
H29A H 0.7654 0.2518 0.8046 0.083 Uiso 1 1 calc GR . . . .
H29B H 0.7748 0.3504 0.8379 0.083 Uiso 1 1 calc GR . . . .
H29C H 0.7849 0.3568 0.7839 0.083 Uiso 1 1 calc GR . . . .
C30 C 0.81215(12) 0.41974(18) 0.66489(9) 0.0381(5) Uani 1 1 d . . . . .
C31 C 0.85297(13) 0.35316(19) 0.64060(10) 0.0433(5) Uani 1 1 d . . . . .
C32 C 0.86699(19) 0.3859(3) 0.59660(13) 0.0635(8) Uani 1 1 d . . . . .
H32 H 0.8478 0.4481 0.5822 0.076 Uiso 1 1 calc R . . . .
C33 C 0.9101(2) 0.3245(3) 0.57434(16) 0.0825(11) Uani 1 1 d . . . . .
H33 H 0.9194 0.3452 0.5447 0.099 Uiso 1 1 calc R . . . .
C34 C 0.93872(19) 0.2341(3) 0.59611(16) 0.0720(9) Uani 1 1 d . . . . .
H34 H 0.9685 0.1939 0.5816 0.086 Uiso 1 1 calc R . . . .
C35 C 0.92392(16) 0.2019(2) 0.63935(15) 0.0634(9) Uani 1 1 d . . . . .
H35 H 0.9437 0.1397 0.6534 0.076 Uiso 1 1 calc R . . . .
C36 C 0.87982(14) 0.2599(2) 0.66299(11) 0.0476(6) Uani 1 1 d . . . . .
C37 C 0.8626(2) 0.2247(2) 0.70903(14) 0.0680(8) Uani 1 1 d . . . . .
H37A H 0.8739 0.2784 0.7336 0.102 Uiso 1 1 calc GR . . . .
H37B H 0.8929 0.1656 0.7221 0.102 Uiso 1 1 calc GR . . . .
H37C H 0.8100 0.2072 0.7013 0.102 Uiso 1 1 calc GR . . . .
C38 C 0.86334(11) 0.57888(16) 0.81045(8) 0.0316(4) Uani 1 1 d . . . . .
C39 C 0.90876(11) 0.56451(17) 0.77460(8) 0.0327(4) Uani 1 1 d . . . . .
C40 C 0.90124(12) 0.63541(18) 0.73590(9) 0.0374(5) Uani 1 1 d . . . . .
H40 H 0.8693 0.6914 0.7338 0.045 Uiso 1 1 calc R . . . .
C41 C 0.94063(14) 0.6236(2) 0.70068(10) 0.0447(5) Uani 1 1 d . . . . .
H41 H 0.9358 0.6718 0.6754 0.054 Uiso 1 1 calc R . . . .
C42 C 0.98748(14) 0.5390(2) 0.70351(10) 0.0492(6) Uani 1 1 d . . . . .
H42 H 1.0131 0.5292 0.6795 0.059 Uiso 1 1 calc R . . . .
C43 C 0.99578(13) 0.4693(2) 0.74228(10) 0.0445(5) Uani 1 1 d . . . . .
H43 H 1.0275 0.4132 0.7440 0.053 Uiso 1 1 calc R . . . .
C44 C 0.95815(12) 0.48076(18) 0.77854(9) 0.0371(5) Uani 1 1 d . . . . .
C45 C 0.96908(15) 0.4031(2) 0.82016(11) 0.0475(6) Uani 1 1 d . . . . .
H45A H 0.9906 0.4361 0.8519 0.071 Uiso 1 1 calc GR . . . .
H45B H 1.0025 0.3500 0.8156 0.071 Uiso 1 1 calc GR . . . .
H45C H 0.9210 0.3738 0.8195 0.071 Uiso 1 1 calc GR . . . .
C46 C 0.85680(13) 0.60098(19) 0.88683(9) 0.0387(5) Uani 1 1 d . . . . .
C47 C 0.88377(14) 0.6216(2) 0.94154(10) 0.0479(6) Uani 1 1 d . . . . .
C48 C 0.89465(17) 0.7240(3) 0.95756(11) 0.0550(7) Uani 1 1 d . . . . .
H48 H 0.8864 0.7766 0.9341 0.066 Uiso 1 1 calc R . . . .
C49 C 0.9177(2) 0.7468(3) 1.00845(13) 0.0676(8) Uani 1 1 d . . . . .
H49 H 0.9258 0.8145 1.0190 0.081 Uiso 1 1 calc R . . . .
C50 C 0.9284(2) 0.6698(3) 1.04303(12) 0.0777(11) Uani 1 1 d . . . . .
H50 H 0.9436 0.6852 1.0771 0.093 Uiso 1 1 calc R . . . .
C51 C 0.9170(3) 0.5703(3) 1.02761(13) 0.0806(11) Uani 1 1 d . . . . .
H51 H 0.9243 0.5187 1.0515 0.097 Uiso 1 1 calc R . . . .
C52 C 0.8946(2) 0.5442(3) 0.97682(13) 0.0669(8) Uani 1 1 d . . . . .
C53 C 0.8808(3) 0.4358(3) 0.95980(15) 0.0862(12) Uani 1 1 d . . . . .
H53A H 0.8311 0.4298 0.9368 0.129 Uiso 1 1 calc GR . . . .
H53B H 0.8846 0.3923 0.9883 0.129 Uiso 1 1 calc GR . . . .
H53C H 0.9179 0.4154 0.9434 0.129 Uiso 1 1 calc GR . . . .
C54 C 0.66535(14) 0.7027(2) 0.86012(11) 0.0482(6) Uani 1 1 d . . . . .
C55 C 0.66264(15) 0.5928(2) 0.87810(11) 0.0519(6) Uani 1 1 d . . . . .
C56 C 0.60740(16) 0.7202(3) 0.80824(13) 0.0679(9) Uani 1 1 d . . . . .
H56A H 0.6190 0.7830 0.7941 0.102 Uiso 1 1 calc GR . . . .
H56B H 0.5573 0.7242 0.8121 0.102 Uiso 1 1 calc GR . . . .
H56C H 0.6099 0.6643 0.7864 0.102 Uiso 1 1 calc GR . . . .
C57 C 0.6539(2) 0.7865(3) 0.89439(16) 0.0771(10) Uani 1 1 d . . . . .
H57A H 0.6934 0.7835 0.9255 0.116 Uiso 1 1 calc GR . . . .
H57B H 0.6057 0.7778 0.9007 0.116 Uiso 1 1 calc GR . . . .
H57C H 0.6553 0.8518 0.8788 0.116 Uiso 1 1 calc GR . . . .
C58 C 0.58648(18) 0.5422(3) 0.86276(16) 0.0721(9) Uani 1 1 d . . . . .
H58A H 0.5688 0.5380 0.8269 0.108 Uiso 1 1 calc GR . . . .
H58B H 0.5514 0.5818 0.8748 0.108 Uiso 1 1 calc GR . . . .
H58C H 0.5904 0.4746 0.8768 0.108 Uiso 1 1 calc GR . . . .
C59 C 0.6952(2) 0.5867(3) 0.93620(13) 0.0693(9) Uani 1 1 d . . . . .
H59A H 0.7068 0.5167 0.9460 0.104 Uiso 1 1 calc GR . . . .
H59B H 0.6584 0.6123 0.9516 0.104 Uiso 1 1 calc GR . . . .
H59C H 0.7404 0.6272 0.9468 0.104 Uiso 1 1 calc GR . . . .
B1 B 0.76883(14) 0.6110(2) 0.84953(9) 0.0357(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
Mg1 N1 2.0466(18) . ?
Mg1 N2 2.0250(18) . ?
Mg1 N3 2.138(2) . ?
Mg1 N4 2.068(2) . ?
O1 C54 1.430(3) . ?
O1 B1 1.443(3) . ?
O2 C55 1.437(3) . ?
O2 B1 1.442(3) . ?
N1 C2 1.332(3) . ?
N1 C6 1.440(3) . ?
N2 C4 1.330(3) . ?
N2 C18 1.433(3) . ?
N3 C30 1.146(3) . ?
N4 C38 1.282(3) . ?
N4 B1 1.633(3) . ?
N5 C38 1.449(3) . ?
N5 C46 1.288(3) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.517(3) . ?
C2 C3 1.405(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.396(3) . ?
C4 C5 1.520(3) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.417(3) . ?
C6 C11 1.405(4) . ?
C7 C8 1.402(3) . ?
C7 C12 1.507(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.376(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.371(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.399(3) . ?
C11 C15 1.515(4) . ?
C12 H12 0.9800 . ?
C12 C13 1.534(3) . ?
C12 C14 1.532(4) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15 0.9800 . ?
C15 C16 1.519(4) . ?
C15 C17 1.516(4) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.396(4) . ?
C18 C23 1.403(3) . ?
C19 C20 1.401(4) . ?
C19 C24 1.527(4) . ?
C20 H20 0.9300 . ?
C20 C21 1.384(4) . ?
C21 H21 0.9300 . ?
C21 C22 1.369(5) . ?
C22 H22 0.9300 . ?
C22 C23 1.396(4) . ?
C23 C27 1.506(4) . ?
C24 H24 0.9800 . ?
C24 C25 1.517(4) . ?
C24 C26 1.508(4) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27 0.9800 . ?
C27 C28 1.526(4) . ?
C27 C29 1.528(4) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C31 1.438(3) . ?
C31 C32 1.389(4) . ?
C31 C36 1.393(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.392(4) . ?
C33 H33 0.9300 . ?
C33 C34 1.363(6) . ?
C34 H34 0.9300 . ?
C34 C35 1.374(6) . ?
C35 H35 0.9300 . ?
C35 C36 1.404(4) . ?
C36 C37 1.478(5) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 C39 1.486(3) . ?
C39 C40 1.397(3) . ?
C39 C44 1.407(3) . ?
C40 H40 0.9300 . ?
C40 C41 1.385(3) . ?
C41 H41 0.9300 . ?
C41 C42 1.390(4) . ?
C42 H42 0.9300 . ?
C42 C43 1.386(4) . ?
C43 H43 0.9300 . ?
C43 C44 1.386(3) . ?
C44 C45 1.509(4) . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 C47 1.485(4) . ?
C46 B1 1.662(3) . ?
C47 C48 1.406(4) . ?
C47 C52 1.383(4) . ?
C48 H48 0.9300 . ?
C48 C49 1.389(4) . ?
C49 H49 0.9300 . ?
C49 C50 1.366(6) . ?
C50 H50 0.9300 . ?
C50 C51 1.365(6) . ?
C51 H51 0.9300 . ?
C51 C52 1.397(5) . ?
C52 C53 1.491(5) . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C54 C55 1.525(4) . ?
C54 C56 1.548(4) . ?
C54 C57 1.506(4) . ?
C55 C58 1.499(4) . ?
C55 C59 1.557(5) . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 H58A 0.9600 . ?
C58 H58B 0.9600 . ?
C58 H58C 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?

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
N1 Mg1 N3 115.72(8) . . ?
N1 Mg1 N4 114.49(8) . . ?
N2 Mg1 N1 94.21(7) . . ?
N2 Mg1 N3 93.63(8) . . ?
N2 Mg1 N4 127.66(8) . . ?
N4 Mg1 N3 109.61(8) . . ?
C54 O1 B1 109.10(19) . . ?
C55 O2 B1 107.70(19) . . ?
C2 N1 Mg1 119.15(14) . . ?
C2 N1 C6 118.14(17) . . ?
C6 N1 Mg1 122.67(13) . . ?
C4 N2 Mg1 118.72(15) . . ?
C4 N2 C18 118.48(18) . . ?
C18 N2 Mg1 122.78(13) . . ?
C30 N3 Mg1 178.0(2) . . ?
C38 N4 Mg1 122.32(15) . . ?
C38 N4 B1 106.15(18) . . ?
B1 N4 Mg1 131.44(13) . . ?
C46 N5 C38 105.57(18) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N1 C2 C1 120.7(2) . . ?
N1 C2 C3 124.38(19) . . ?
C3 C2 C1 114.88(19) . . ?
C2 C3 H3 115.1 . . ?
C4 C3 C2 129.8(2) . . ?
C4 C3 H3 115.1 . . ?
N2 C4 C3 124.25(19) . . ?
N2 C4 C5 119.7(2) . . ?
C3 C4 C5 116.0(2) . . ?
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 . . ?
C7 C6 N1 119.9(2) . . ?
C11 C6 N1 118.9(2) . . ?
C11 C6 C7 121.1(2) . . ?
C6 C7 C12 123.2(2) . . ?
C8 C7 C6 117.1(2) . . ?
C8 C7 C12 119.7(2) . . ?
C7 C8 H8 119.0 . . ?
C9 C8 C7 122.0(3) . . ?
C9 C8 H8 119.0 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 120.0(2) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 119.4 . . ?
C9 C10 C11 121.3(3) . . ?
C11 C10 H10 119.4 . . ?
C6 C11 C15 121.5(2) . . ?
C10 C11 C6 118.3(2) . . ?
C10 C11 C15 120.2(2) . . ?
C7 C12 H12 108.1 . . ?
C7 C12 C13 112.0(2) . . ?
C7 C12 C14 112.2(2) . . ?
C13 C12 H12 108.1 . . ?
C14 C12 H12 108.1 . . ?
C14 C12 C13 108.2(2) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15 107.2 . . ?
C11 C15 C16 112.1(2) . . ?
C11 C15 C17 112.6(2) . . ?
C16 C15 H15 107.2 . . ?
C17 C15 H15 107.2 . . ?
C17 C15 C16 110.1(3) . . ?
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 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 N2 118.9(2) . . ?
C19 C18 C23 120.6(2) . . ?
C23 C18 N2 120.3(2) . . ?
C18 C19 C20 118.8(2) . . ?
C18 C19 C24 122.8(2) . . ?
C20 C19 C24 118.3(3) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 C19 120.8(3) . . ?
C21 C20 H20 119.6 . . ?
C20 C21 H21 120.2 . . ?
C22 C21 C20 119.6(3) . . ?
C22 C21 H21 120.2 . . ?
C21 C22 H22 119.2 . . ?
C21 C22 C23 121.7(3) . . ?
C23 C22 H22 119.2 . . ?
C18 C23 C27 122.4(2) . . ?
C22 C23 C18 118.4(2) . . ?
C22 C23 C27 119.2(2) . . ?
C19 C24 H24 107.4 . . ?
C25 C24 C19 112.2(2) . . ?
C25 C24 H24 107.4 . . ?
C26 C24 C19 112.0(2) . . ?
C26 C24 H24 107.4 . . ?
C26 C24 C25 110.0(3) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27 107.6 . . ?
C23 C27 C28 112.1(2) . . ?
C23 C27 C29 111.1(2) . . ?
C28 C27 H27 107.6 . . ?
C28 C27 C29 110.6(2) . . ?
C29 C27 H27 107.6 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
N3 C30 C31 177.9(3) . . ?
C32 C31 C30 118.8(2) . . ?
C32 C31 C36 122.1(2) . . ?
C36 C31 C30 119.0(3) . . ?
C31 C32 H32 120.4 . . ?
C31 C32 C33 119.2(3) . . ?
C33 C32 H32 120.4 . . ?
C32 C33 H33 120.0 . . ?
C34 C33 C32 119.9(4) . . ?
C34 C33 H33 120.0 . . ?
C33 C34 H34 119.8 . . ?
C33 C34 C35 120.4(3) . . ?
C35 C34 H34 119.8 . . ?
C34 C35 H35 119.0 . . ?
C34 C35 C36 122.1(3) . . ?
C36 C35 H35 119.0 . . ?
C31 C36 C35 116.2(3) . . ?
C31 C36 C37 121.5(3) . . ?
C35 C36 C37 122.3(3) . . ?
C36 C37 H37A 109.5 . . ?
C36 C37 H37B 109.5 . . ?
C36 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N4 C38 N5 119.68(19) . . ?
N4 C38 C39 124.5(2) . . ?
N5 C38 C39 115.75(17) . . ?
C40 C39 C38 118.88(19) . . ?
C40 C39 C44 119.7(2) . . ?
C44 C39 C38 121.5(2) . . ?
C39 C40 H40 119.5 . . ?
C41 C40 C39 121.0(2) . . ?
C41 C40 H40 119.5 . . ?
C40 C41 H41 120.3 . . ?
C40 C41 C42 119.4(2) . . ?
C42 C41 H41 120.3 . . ?
C41 C42 H42 120.2 . . ?
C43 C42 C41 119.6(2) . . ?
C43 C42 H42 120.2 . . ?
C42 C43 H43 119.0 . . ?
C44 C43 C42 121.9(2) . . ?
C44 C43 H43 119.0 . . ?
C39 C44 C45 121.6(2) . . ?
C43 C44 C39 118.3(2) . . ?
C43 C44 C45 120.1(2) . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
C44 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
N5 C46 C47 118.8(2) . . ?
N5 C46 B1 113.4(2) . . ?
C47 C46 B1 127.40(19) . . ?
C48 C47 C46 118.3(3) . . ?
C52 C47 C46 122.2(3) . . ?
C52 C47 C48 119.5(3) . . ?
C47 C48 H48 120.0 . . ?
C49 C48 C47 120.1(3) . . ?
C49 C48 H48 120.0 . . ?
C48 C49 H49 120.0 . . ?
C50 C49 C48 120.1(4) . . ?
C50 C49 H49 120.0 . . ?
C49 C50 H50 120.0 . . ?
C49 C50 C51 120.0(3) . . ?
C51 C50 H50 120.0 . . ?
C50 C51 H51 119.2 . . ?
C50 C51 C52 121.7(4) . . ?
C52 C51 H51 119.2 . . ?
C47 C52 C51 118.7(4) . . ?
C47 C52 C53 119.4(3) . . ?
C51 C52 C53 121.8(3) . . ?
C52 C53 H53A 109.5 . . ?
C52 C53 H53B 109.5 . . ?
C52 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
O1 C54 C55 104.4(2) . . ?
O1 C54 C56 106.4(2) . . ?
O1 C54 C57 109.8(3) . . ?
C55 C54 C56 111.5(3) . . ?
C57 C54 C55 116.9(3) . . ?
C57 C54 C56 107.4(3) . . ?
O2 C55 C54 104.1(2) . . ?
O2 C55 C58 109.8(3) . . ?
O2 C55 C59 107.2(2) . . ?
C54 C55 C59 110.5(3) . . ?
C58 C55 C54 115.9(3) . . ?
C58 C55 C59 108.9(3) . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C54 C57 H57A 109.5 . . ?
C54 C57 H57B 109.5 . . ?
C54 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C55 C58 H58A 109.5 . . ?
C55 C58 H58B 109.5 . . ?
C55 C58 H58C 109.5 . . ?
H58A C58 H58B 109.5 . . ?
H58A C58 H58C 109.5 . . ?
H58B C58 H58C 109.5 . . ?
C55 C59 H59A 109.5 . . ?
C55 C59 H59B 109.5 . . ?
C55 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
O1 B1 N4 114.28(19) . . ?
O1 B1 C46 110.9(2) . . ?
O2 B1 O1 107.12(18) . . ?
O2 B1 N4 112.09(19) . . ?
O2 B1 C46 117.2(2) . . ?
N4 B1 C46 95.20(16) . . ?

_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 -0.314 0.314 0.000 847.9 116.0 ?
2 -0.010 0.490 0.500 847.9 116.0 ?


