# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
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data_s21msh67-cpd-3
_database_code_depnum_ccdc_archive 'CCDC 2298656'
loop_
_audit_author_name
_audit_author_address
'Mary Mahon'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2023-10-02 deposited with the CCDC.	2024-04-30 downloaded from the CCDC.
;
_audit_creation_date             2023-09-30
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C52 H86 B3 Mg N3 O6, 0.5(C7 H8)'
_chemical_formula_sum            'C55.50 H90 B3 Mg N3 O6'
_chemical_formula_weight         952.04
_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/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   11.59510(10)
_cell_length_b                   19.74650(10)
_cell_length_c                   24.9374(2)
_cell_angle_alpha                90
_cell_angle_beta                 96.3300(10)
_cell_angle_gamma                90
_cell_volume                     5674.92(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    34243
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.8380
_cell_measurement_theta_min      4.9370
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.643
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.743
_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_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.114
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             2076
_exptl_crystal_size_max          0.254
_exptl_crystal_size_mid          0.11
_exptl_crystal_size_min          0.085
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0298
_diffrn_reflns_av_unetI/netI     0.0183
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_number            79287
_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         72.977
_diffrn_reflns_theta_min         3.836
_diffrn_ambient_temperature      150.00(10)
_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_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_source                   ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10098
_reflns_number_total             11295
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.363
_refine_diff_density_min         -0.216
_refine_diff_density_rms         0.036
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.031
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     762
_refine_ls_number_reflns         11295
_refine_ls_number_restraints     255
_refine_ls_R_factor_all          0.0430
_refine_ls_R_factor_gt           0.0382
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0527P)²+1.6182P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0991
_refine_ls_wR_factor_ref         0.1033
_refine_special_details          
;
The asymmetric unit comprises one molecule of the magnesium complex 
and a region of solvent. The isopropyl group in the main feature, 
based on C24, was modelled to take account of 55:45 disorder while 
C36-C41 were treated for a 75:25 split.
The solvent moiety is a toluene molecule with half site-occupancy, 
that is disordered with itself, about a crystallographic inversion 
centre. Distance, planarity and ADP restraints were used in the 
disordered regions (on merit) to attain a chemically 
sensible convergence.
;
_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. Restrained distances
 C19-C24 \\sim C19-C24A
 with sigma of 0.02
 C24-C26 \\sim C24A-C26A
 with sigma of 0.02
 C24-C25 \\sim C24A-C25A
 with sigma of 0.02
 C26-C25 \\sim C26A-C25A
 with sigma of 0.04
 C19-C26 \\sim C19-C26A
 with sigma of 0.04
 C19-C25 \\sim C19-C25A
 with sigma of 0.04
 O4-C37 \\sim O4-C37A \\sim O3-C36 \\sim O3-C36A
 with sigma of 0.005
 C37A-C36A \\sim C37-C36
 with sigma of 0.005
 C40A-C37A \\sim C41A-C37A \\sim C41-C37 \\sim C40-C37 \\sim C39-C36 \\sim
C39A-C36A \\sim C38-C36 
 C38A-C36A
 with sigma of 0.005
3. Restrained planarity
 C53, C53A, C54, C54A, C55, C55A, C57
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C53 \\sim C53A \\sim C54 \\sim C54A \\sim C55 \\sim C55A \\sim C57: within 2A
with sigma of 0.02 and sigma for terminal atoms of 0.01 within 2A
C36 \\sim C37 \\sim C38 \\sim C39 \\sim C40 \\sim C41 \\sim C36A \\sim C37A
\\sim C38A \\sim C39A \\sim C40A \\sim C41A: within 2A with sigma of 0.02 and
sigma for terminal atoms of 0.01 within 2A
5. Others
 Fixed Sof: C24(0.55) H24(0.55) C25(0.55) H25A(0.55) H25B(0.55) H25C(0.55)
 C26(0.55) H26A(0.55) H26B(0.55) H26C(0.55) C36(0.75) C37(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) C24A(0.45) H24A(0.45) C25A(0.45) H25D(0.45) H25E(0.45) H25F(0.45)
 C26A(0.45) H26D(0.45) H26E(0.45) H26F(0.45) C36A(0.25) C37A(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) C53(0.5) H53(0.5) C53A(0.5) H53A(0.5) C54(0.5) H54(0.5) C54A(0.5)
 H54A(0.5) C55(0.5) C55A(0.5) H55A(0.5) C57(0.5) H57A(0.5) H57B(0.5) H57C(0.5)
6.a Ternary CH refined with riding coordinates:
 C12(H12), C15(H15), C27(H27), C24(H24), C24A(H24A)
6.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C9(H9), C10(H10), C20(H20), C21(H21), C22(H22), C53(H53),
 C53A(H53A), C54(H54), C54A(H54A), C55A(H55A)
6.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), 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),
 C49(H49A,H49B,H49C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C), C52(H52A,H52B,
 H52C), C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C38(H38A,H38B,H38C), C39(H39A,
 H39B,H39C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C25A(H25D,H25E,H25F),
 C26A(H26D,H26E,H26F), C38A(H38D,H38E,H38F), C39A(H39D,H39E,H39F), C40A(H40D,
 H40E,H40F), C41A(H41D,H41E,H41F), C57(H57A,H57B,H57C)
;
_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 0.80312(3) 0.29833(2) 0.63269(2) 0.01822(8) Uani 1 1 d . . . . .
O1 O 0.80072(6) 0.35423(4) 0.70220(3) 0.02062(15) Uani 1 1 d . . . . .
O2 O 0.71593(7) 0.39369(4) 0.77588(3) 0.02772(18) Uani 1 1 d . . . . .
O3 O 0.63520(6) 0.27820(4) 0.61821(3) 0.02591(17) Uani 1 1 d D . . . .
O4 O 0.43962(7) 0.28290(5) 0.62789(4) 0.0351(2) Uani 1 1 d D . . . .
O5 O 0.50649(7) 0.24527(4) 0.78660(3) 0.02879(18) Uani 1 1 d . . . . .
O6 O 0.34658(7) 0.30959(5) 0.79873(4) 0.0332(2) Uani 1 1 d . . . . .
N1 N 0.88290(8) 0.34536(5) 0.57263(4) 0.02206(18) Uani 1 1 d . . . . .
N2 N 0.91389(8) 0.21629(5) 0.63664(4) 0.02288(19) Uani 1 1 d . . . . .
N3 N 0.47885(8) 0.35158(5) 0.73492(4) 0.02101(18) Uani 1 1 d . . . . .
C1 C 1.07194(11) 0.40021(7) 0.56322(6) 0.0374(3) Uani 1 1 d . . . . .
H1A H 1.034979 0.416088 0.529198 0.056 Uiso 1 1 calc R U . . .
H1B H 1.146772 0.381885 0.558367 0.056 Uiso 1 1 calc R U . . .
H1C H 1.081028 0.437222 0.588295 0.056 Uiso 1 1 calc R U . . .
C2 C 0.99789(10) 0.34571(6) 0.58499(4) 0.0250(2) Uani 1 1 d . . . . .
C3 C 1.05907(10) 0.29938(6) 0.62036(5) 0.0271(2) Uani 1 1 d . . . . .
H3 H 1.134537 0.312194 0.632693 0.033 Uiso 1 1 calc R U . . .
C4 C 1.02412(10) 0.23686(6) 0.63997(4) 0.0260(2) Uani 1 1 d . . . . .
C5 C 1.12069(12) 0.19430(8) 0.66847(6) 0.0426(3) Uani 1 1 d . . . . .
H5A H 1.129583 0.204941 0.706264 0.064 Uiso 1 1 calc R U . . .
H5B H 1.191863 0.203764 0.653576 0.064 Uiso 1 1 calc R U . . .
H5C H 1.101886 0.147186 0.663653 0.064 Uiso 1 1 calc R U . . .
C6 C 0.83571(10) 0.38282(6) 0.52552(4) 0.0240(2) Uani 1 1 d . . . . .
C7 C 0.84188(11) 0.35453(6) 0.47384(5) 0.0285(2) Uani 1 1 d . . . . .
C8 C 0.79759(12) 0.39141(7) 0.42855(5) 0.0347(3) Uani 1 1 d . . . . .
H8 H 0.803407 0.373699 0.394397 0.042 Uiso 1 1 calc R U . . .
C9 C 0.74534(12) 0.45357(7) 0.43318(5) 0.0365(3) Uani 1 1 d . . . . .
H9 H 0.716219 0.477467 0.402509 0.044 Uiso 1 1 calc R U . . .
C10 C 0.73677(12) 0.47986(7) 0.48378(5) 0.0347(3) Uani 1 1 d . . . . .
H10 H 0.700169 0.521360 0.486874 0.042 Uiso 1 1 calc R U . . .
C11 C 0.78160(11) 0.44578(6) 0.53043(5) 0.0287(2) Uani 1 1 d . . . . .
C12 C 0.89260(14) 0.28479(7) 0.46563(5) 0.0389(3) Uani 1 1 d . . . . .
H12 H 0.893128 0.259857 0.499632 0.047 Uiso 1 1 calc R U . . .
C13 C 1.01759(16) 0.28845(10) 0.45175(7) 0.0592(5) Uani 1 1 d . . . . .
H13A H 1.045366 0.243555 0.445868 0.089 Uiso 1 1 calc R U . . .
H13B H 1.065656 0.309159 0.481046 0.089 Uiso 1 1 calc R U . . .
H13C H 1.020271 0.314939 0.419634 0.089 Uiso 1 1 calc R U . . .
C14 C 0.81851(18) 0.24461(8) 0.42200(6) 0.0535(4) Uani 1 1 d . . . . .
H14A H 0.818514 0.267209 0.387914 0.080 Uiso 1 1 calc R U . . .
H14B H 0.740440 0.241493 0.431192 0.080 Uiso 1 1 calc R U . . .
H14C H 0.850134 0.199925 0.419532 0.080 Uiso 1 1 calc R U . . .
C15 C 0.77353(13) 0.47986(6) 0.58455(5) 0.0364(3) Uani 1 1 d . . . . .
H15 H 0.797163 0.447032 0.613136 0.044 Uiso 1 1 calc R U . . .
C16 C 0.85489(17) 0.54076(8) 0.59197(7) 0.0524(4) Uani 1 1 d . . . . .
H16A H 0.932837 0.526508 0.588418 0.079 Uiso 1 1 calc R U . . .
H16B H 0.851502 0.559869 0.627158 0.079 Uiso 1 1 calc R U . . .
H16C H 0.831469 0.574185 0.564995 0.079 Uiso 1 1 calc R U . . .
C17 C 0.64978(17) 0.50243(10) 0.59049(8) 0.0596(5) Uani 1 1 d . . . . .
H17A H 0.625907 0.535701 0.563449 0.089 Uiso 1 1 calc R U . . .
H17B H 0.646824 0.521725 0.625645 0.089 Uiso 1 1 calc R U . . .
H17C H 0.598725 0.464085 0.586103 0.089 Uiso 1 1 calc R U . . .
C18 C 0.89072(10) 0.14510(6) 0.64337(5) 0.0251(2) Uani 1 1 d . . . . .
C19 C 0.90049(14) 0.10044(7) 0.60008(5) 0.0386(3) Uani 1 1 d D . . . .
C20 C 0.86938(14) 0.03277(7) 0.60540(6) 0.0407(3) Uani 1 1 d . . . . .
H20 H 0.875742 0.003116 0.576906 0.049 Uiso 1 1 calc R U . . .
C21 C 0.82951(11) 0.00879(6) 0.65175(6) 0.0359(3) Uani 1 1 d . . . . .
H21 H 0.807341 -0.036263 0.654241 0.043 Uiso 1 1 calc R U . . .
C22 C 0.82283(11) 0.05233(6) 0.69440(5) 0.0328(3) Uani 1 1 d . . . . .
H22 H 0.797514 0.035951 0.726054 0.039 Uiso 1 1 calc R U . . .
C23 C 0.85320(10) 0.12048(6) 0.69123(5) 0.0266(2) Uani 1 1 d . . . . .
C27 C 0.84825(12) 0.16469(7) 0.74038(5) 0.0329(3) Uani 1 1 d . . . . .
H27 H 0.865423 0.211223 0.730151 0.039 Uiso 1 1 calc R U . . .
C28 C 0.94089(13) 0.14340(9) 0.78563(6) 0.0437(3) Uani 1 1 d . . . . .
H28A H 0.923481 0.098910 0.798002 0.066 Uiso 1 1 calc R U . . .
H28B H 0.941910 0.174914 0.814990 0.066 Uiso 1 1 calc R U . . .
H28C H 1.015474 0.143015 0.772306 0.066 Uiso 1 1 calc R U . . .
C29 C 0.72903(14) 0.16475(9) 0.76069(6) 0.0495(4) Uani 1 1 d . . . . .
H29A H 0.671339 0.177273 0.731791 0.074 Uiso 1 1 calc R U . . .
H29B H 0.728391 0.196700 0.789672 0.074 Uiso 1 1 calc R U . . .
H29C H 0.712241 0.120323 0.773398 0.074 Uiso 1 1 calc R U . . .
C30 C 0.89480(9) 0.38456(6) 0.74038(4) 0.0246(2) Uani 1 1 d . . . . .
C31 C 0.82447(10) 0.42815(6) 0.77756(5) 0.0271(2) Uani 1 1 d . . . . .
C32 C 0.97682(11) 0.42501(7) 0.70977(5) 0.0335(3) Uani 1 1 d . . . . .
H32A H 0.933328 0.456870 0.686531 0.050 Uiso 1 1 calc R U . . .
H32B H 1.018263 0.394931 0.688493 0.050 Uiso 1 1 calc R U . . .
H32C H 1.030945 0.448917 0.734861 0.050 Uiso 1 1 calc R U . . .
C33 C 0.95999(12) 0.32698(7) 0.77054(6) 0.0372(3) Uani 1 1 d . . . . .
H33A H 1.021645 0.345114 0.795239 0.056 Uiso 1 1 calc R U . . .
H33B H 0.991854 0.297626 0.745251 0.056 Uiso 1 1 calc R U . . .
H33C H 0.907685 0.301775 0.790213 0.056 Uiso 1 1 calc R U . . .
C34 C 0.79964(13) 0.49943(7) 0.75537(7) 0.0424(3) Uani 1 1 d . . . . .
H34A H 0.869943 0.525502 0.759271 0.064 Uiso 1 1 calc R U . . .
H34B H 0.742967 0.520849 0.775009 0.064 Uiso 1 1 calc R U . . .
H34C H 0.770409 0.496711 0.717886 0.064 Uiso 1 1 calc R U . . .
C35 C 0.87708(12) 0.43240(9) 0.83580(5) 0.0437(3) Uani 1 1 d . . . . .
H35A H 0.881969 0.387812 0.851229 0.066 Uiso 1 1 calc R U . . .
H35B H 0.829226 0.460426 0.855715 0.066 Uiso 1 1 calc R U . . .
H35C H 0.953408 0.451651 0.837380 0.066 Uiso 1 1 calc R U . . .
C42 C 0.57756(9) 0.33550(5) 0.70418(4) 0.0207(2) Uani 1 1 d . . . . .
C43 C 0.42082(9) 0.41933(6) 0.72899(5) 0.0247(2) Uani 1 1 d . . . . .
C44 C 0.47191(11) 0.46258(7) 0.68716(6) 0.0350(3) Uani 1 1 d . . . . .
H44A H 0.553255 0.469197 0.697760 0.053 Uiso 1 1 calc R U . . .
H44B H 0.433446 0.505699 0.684483 0.053 Uiso 1 1 calc R U . . .
H44C H 0.461327 0.440210 0.652795 0.053 Uiso 1 1 calc R U . . .
C45 C 0.43863(11) 0.45659(7) 0.78320(5) 0.0356(3) Uani 1 1 d . . . . .
H45A H 0.400314 0.432217 0.809454 0.053 Uiso 1 1 calc R U . . .
H45B H 0.406633 0.501359 0.779022 0.053 Uiso 1 1 calc R U . . .
H45C H 0.520091 0.459516 0.795083 0.053 Uiso 1 1 calc R U . . .
C46 C 0.29152(10) 0.41004(7) 0.71023(5) 0.0329(3) Uani 1 1 d . . . . .
H46A H 0.282654 0.385062 0.677000 0.049 Uiso 1 1 calc R U . . .
H46B H 0.255406 0.453606 0.704714 0.049 Uiso 1 1 calc R U . . .
H46C H 0.255461 0.385636 0.737200 0.049 Uiso 1 1 calc R U . . .
C47 C 0.43563(11) 0.20538(6) 0.81861(5) 0.0314(3) Uani 1 1 d . . . . .
C48 C 0.35779(11) 0.25991(7) 0.84119(5) 0.0364(3) Uani 1 1 d . . . . .
C49 C 0.36891(16) 0.15525(8) 0.78049(7) 0.0529(4) Uani 1 1 d . . . . .
H49A H 0.318779 0.179520 0.753927 0.079 Uiso 1 1 calc R U . . .
H49B H 0.323252 0.126167 0.800663 0.079 Uiso 1 1 calc R U . . .
H49C H 0.422634 0.128450 0.762870 0.079 Uiso 1 1 calc R U . . .
C50 C 0.51320(13) 0.16700(7) 0.86119(6) 0.0418(3) Uani 1 1 d . . . . .
H50A H 0.557251 0.133787 0.844049 0.063 Uiso 1 1 calc R U . . .
H50B H 0.466292 0.144819 0.885306 0.063 Uiso 1 1 calc R U . . .
H50C H 0.565169 0.198082 0.881150 0.063 Uiso 1 1 calc R U . . .
C51 C 0.23681(15) 0.23560(11) 0.85050(9) 0.0675(6) Uani 1 1 d . . . . .
H51A H 0.194534 0.272210 0.864452 0.101 Uiso 1 1 calc R U . . .
H51B H 0.243161 0.198943 0.875947 0.101 Uiso 1 1 calc R U . . .
H51C H 0.196563 0.220334 0.816978 0.101 Uiso 1 1 calc R U . . .
C52 C 0.41648(19) 0.29479(9) 0.89124(6) 0.0572(4) Uani 1 1 d . . . . .
H52A H 0.492730 0.309276 0.884717 0.086 Uiso 1 1 calc R U . . .
H52B H 0.422367 0.263733 0.921035 0.086 Uiso 1 1 calc R U . . .
H52C H 0.371444 0.333405 0.899599 0.086 Uiso 1 1 calc R U . . .
B1 B 0.69296(10) 0.35937(6) 0.72746(5) 0.0209(2) Uani 1 1 d . . . . .
B2 B 0.54885(11) 0.30012(7) 0.65284(5) 0.0241(2) Uani 1 1 d . . . . .
B3 B 0.44570(10) 0.30403(7) 0.77156(5) 0.0232(2) Uani 1 1 d . . . . .
C24 C 0.9670(4) 0.1237(2) 0.55144(16) 0.0353(8) Uani 0.55 1 d D . P A 1
H24 H 0.969600 0.173264 0.551116 0.042 Uiso 0.55 1 calc R U P A 1
C25 C 1.0920(3) 0.0967(2) 0.55341(18) 0.0514(9) Uani 0.55 1 d D . P A 1
H25A H 1.137860 0.114676 0.584560 0.077 Uiso 0.55 1 calc R U P A 1
H25B H 1.124758 0.110417 0.521407 0.077 Uiso 0.55 1 calc R U P A 1
H25C H 1.091265 0.048142 0.555476 0.077 Uiso 0.55 1 calc R U P A 1
C26 C 0.8981(4) 0.0998(2) 0.49937(15) 0.0505(9) Uani 0.55 1 d D . P A 1
H26A H 0.897102 0.051236 0.498444 0.076 Uiso 0.55 1 calc R U P A 1
H26B H 0.933695 0.116730 0.469073 0.076 Uiso 0.55 1 calc R U P A 1
H26C H 0.820008 0.116514 0.497764 0.076 Uiso 0.55 1 calc R U P A 1
C36 C 0.57322(16) 0.23375(11) 0.57697(8) 0.0273(5) Uani 0.75 1 d D U P B 1
C37 C 0.44946(13) 0.26496(9) 0.57181(6) 0.0270(3) Uani 0.75 1 d D U P B 1
C38 C 0.63320(16) 0.23685(13) 0.52609(8) 0.0422(5) Uani 0.75 1 d D U P B 1
H38A H 0.635150 0.282892 0.513867 0.063 Uiso 0.75 1 calc R U P B 1
H38B H 0.591439 0.209530 0.498615 0.063 Uiso 0.75 1 calc R U P B 1
H38C H 0.711032 0.220078 0.533514 0.063 Uiso 0.75 1 calc R U P B 1
C39 C 0.57736(15) 0.16284(9) 0.60045(8) 0.0383(4) Uani 0.75 1 d D U P B 1
H39A H 0.656726 0.148953 0.608504 0.057 Uiso 0.75 1 calc R U P B 1
H39B H 0.538003 0.132127 0.574774 0.057 Uiso 0.75 1 calc R U P B 1
H39C H 0.539979 0.162546 0.632935 0.057 Uiso 0.75 1 calc R U P B 1
C40 C 0.43731(17) 0.32814(10) 0.53680(7) 0.0397(4) Uani 0.75 1 d D U P B 1
H40A H 0.366615 0.351144 0.542267 0.060 Uiso 0.75 1 calc R U P B 1
H40B H 0.435595 0.315507 0.499549 0.060 Uiso 0.75 1 calc R U P B 1
H40C H 0.502060 0.357648 0.546488 0.060 Uiso 0.75 1 calc R U P B 1
C41 C 0.3540(4) 0.2140(3) 0.5541(3) 0.0386(10) Uani 0.75 1 d D U P B 1
H41A H 0.355432 0.178088 0.580118 0.058 Uiso 0.75 1 calc R U P B 1
H41B H 0.366417 0.195590 0.519574 0.058 Uiso 0.75 1 calc R U P B 1
H41C H 0.279920 0.236227 0.551453 0.058 Uiso 0.75 1 calc R U P B 1
C24A C 0.9127(5) 0.1215(3) 0.5429(2) 0.0457(12) Uani 0.45 1 d D . P A 2
H24A H 0.901153 0.170637 0.540921 0.055 Uiso 0.45 1 calc R U P A 2
C25A C 1.0388(6) 0.1079(4) 0.5350(3) 0.0765(18) Uani 0.45 1 d D . P A 2
H25D H 1.088436 0.134084 0.560474 0.115 Uiso 0.45 1 calc R U P A 2
H25E H 1.052186 0.120502 0.498986 0.115 Uiso 0.45 1 calc R U P A 2
H25F H 1.055396 0.060645 0.540420 0.115 Uiso 0.45 1 calc R U P A 2
C26A C 0.8304(6) 0.0900(3) 0.49806(18) 0.0686(16) Uani 0.45 1 d D . P A 2
H26D H 0.848088 0.042796 0.494972 0.103 Uiso 0.45 1 calc R U P A 2
H26E H 0.839150 0.112417 0.464586 0.103 Uiso 0.45 1 calc R U P A 2
H26F H 0.751865 0.095012 0.506317 0.103 Uiso 0.45 1 calc R U P A 2
C36A C 0.5728(5) 0.2480(3) 0.5693(2) 0.043(2) Uani 0.25 1 d D U P B 2
C37A C 0.4602(5) 0.2250(2) 0.5920(2) 0.0475(13) Uani 0.25 1 d D U P B 2
C38A C 0.5508(5) 0.3088(3) 0.5322(2) 0.0490(13) Uani 0.25 1 d D U P B 2
H38D H 0.623378 0.325441 0.522335 0.074 Uiso 0.25 1 calc R U P B 2
H38E H 0.513341 0.343843 0.550660 0.074 Uiso 0.25 1 calc R U P B 2
H38F H 0.501937 0.295709 0.500362 0.074 Uiso 0.25 1 calc R U P B 2
C39A C 0.6479(6) 0.1950(4) 0.5463(3) 0.0537(14) Uani 0.25 1 d D U P B 2
H39D H 0.712216 0.216665 0.532121 0.080 Uiso 0.25 1 calc R U P B 2
H39E H 0.602783 0.170781 0.517897 0.080 Uiso 0.25 1 calc R U P B 2
H39F H 0.676433 0.163891 0.574243 0.080 Uiso 0.25 1 calc R U P B 2
C40A C 0.3525(14) 0.2256(11) 0.5515(8) 0.042(3) Uani 0.25 1 d D U P B 2
H40D H 0.286620 0.211745 0.568921 0.063 Uiso 0.25 1 calc R U P B 2
H40E H 0.362965 0.194821 0.522561 0.063 Uiso 0.25 1 calc R U P B 2
H40F H 0.339885 0.270455 0.537232 0.063 Uiso 0.25 1 calc R U P B 2
C41A C 0.4760(7) 0.1548(3) 0.6170(3) 0.0618(17) Uani 0.25 1 d D U P B 2
H41D H 0.546342 0.153644 0.641179 0.093 Uiso 0.25 1 calc R U P B 2
H41E H 0.480327 0.121835 0.588939 0.093 Uiso 0.25 1 calc R U P B 2
H41F H 0.411294 0.144548 0.636495 0.093 Uiso 0.25 1 calc R U P B 2
C53 C 0.3786(10) 0.0175(6) 0.4996(5) 0.130(4) Uani 0.5 1 d . U P C -1
H53 H 0.300753 0.029706 0.494117 0.156 Uiso 0.5 1 calc R U P C -1
C53A C 0.5922(12) -0.0273(5) 0.5152(3) 0.094(3) Uani 0.5 1 d . U P C -1
H53A H 0.666093 -0.046262 0.519635 0.112 Uiso 0.5 1 calc R U P C -1
C54 C 0.4383(8) 0.0228(5) 0.4570(6) 0.093(4) Uani 0.5 1 d . U P C -1
H54 H 0.406741 0.040244 0.423928 0.111 Uiso 0.5 1 calc R U P C -1
C54A C 0.5245(12) -0.0260(5) 0.5563(5) 0.092(3) Uani 0.5 1 d . U P C -1
H54A H 0.554695 -0.041590 0.590179 0.111 Uiso 0.5 1 calc R U P C -1
C55 C 0.5468(6) 0.0008(4) 0.4661(2) 0.0716(15) Uani 0.5 1 d . U P C -1
C55A C 0.4183(10) -0.0035(6) 0.5495(5) 0.118(4) Uani 0.5 1 d . U P C -1
H55A H 0.372250 -0.001931 0.577753 0.142 Uiso 0.5 1 calc R U P C -1
C57 C 0.6160(7) 0.0035(5) 0.4193(2) 0.121(2) Uani 0.5 1 d . U P C -1
H57A H 0.633920 0.049824 0.411839 0.182 Uiso 0.5 1 calc R U P C -1
H57B H 0.571981 -0.015977 0.388223 0.182 Uiso 0.5 1 calc R U P C -1
H57C H 0.686703 -0.021463 0.427604 0.182 Uiso 0.5 1 calc R U P C -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 O1 2.0577(8) . ?
Mg1 O3 1.9811(8) . ?
Mg1 N1 2.0657(10) . ?
Mg1 N2 2.0630(10) . ?
O1 C30 1.4920(12) . ?
O1 B1 1.4636(13) . ?
O2 C31 1.4273(14) . ?
O2 B1 1.3847(14) . ?
O3 B2 1.4583(14) . ?
O3 C36 1.4769(18) . ?
O3 C36A 1.475(4) . ?
O4 B2 1.3903(15) . ?
O4 C37 1.4592(16) . ?
O4 C37A 1.486(4) . ?
O5 C47 1.4412(14) . ?
O5 B3 1.3877(15) . ?
O6 C48 1.4388(15) . ?
O6 B3 1.4014(15) . ?
N1 C2 1.3350(15) . ?
N1 C6 1.4439(14) . ?
N2 C4 1.3349(15) . ?
N2 C18 1.4445(14) . ?
N3 C42 1.4805(13) . ?
N3 C43 1.4975(14) . ?
N3 B3 1.3934(16) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.5143(16) . ?
C2 C3 1.4073(17) . ?
C3 H3 0.9300 . ?
C3 C4 1.4041(17) . ?
C4 C5 1.5131(16) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.4136(16) . ?
C6 C11 1.4040(17) . ?
C7 C8 1.3935(17) . ?
C7 C12 1.5202(17) . ?
C8 H8 0.9300 . ?
C8 C9 1.379(2) . ?
C9 H9 0.9300 . ?
C9 C10 1.3780(19) . ?
C10 H10 0.9300 . ?
C10 C11 1.3940(18) . ?
C11 C15 1.5202(17) . ?
C12 H12 0.9800 . ?
C12 C13 1.528(2) . ?
C12 C14 1.531(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 1.527(2) . ?
C15 C17 1.525(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 1.4083(17) . ?
C18 C23 1.4015(16) . ?
C19 C20 1.3941(19) . ?
C19 C24 1.575(4) . ?
C19 C24A 1.506(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.375(2) . ?
C21 H21 0.9300 . ?
C21 C22 1.376(2) . ?
C22 H22 0.9300 . ?
C22 C23 1.3955(17) . ?
C23 C27 1.5111(17) . ?
C27 H27 0.9800 . ?
C27 C28 1.5285(19) . ?
C27 C29 1.5237(19) . ?
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 1.5596(15) . ?
C30 C32 1.5116(16) . ?
C30 C33 1.5181(17) . ?
C31 C34 1.5280(19) . ?
C31 C35 1.5144(17) . ?
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 . ?
C42 B1 1.4758(16) . ?
C42 B2 1.4642(16) . ?
C43 C44 1.5181(17) . ?
C43 C45 1.5330(16) . ?
C43 C46 1.5315(15) . ?
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 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 C48 1.5501(19) . ?
C47 C49 1.5232(19) . ?
C47 C50 1.5167(18) . ?
C48 C51 1.5244(19) . ?
C48 C52 1.519(2) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C24 H24 0.9800 . ?
C24 C25 1.540(5) . ?
C24 C26 1.522(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 . ?
C36 C37 1.554(2) . ?
C36 C38 1.514(2) . ?
C36 C39 1.517(3) . ?
C37 C40 1.520(2) . ?
C37 C41 1.525(3) . ?
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 . ?
C24A H24A 0.9800 . ?
C24A C25A 1.521(7) . ?
C24A C26A 1.521(7) . ?
C25A H25D 0.9600 . ?
C25A H25E 0.9600 . ?
C25A H25F 0.9600 . ?
C26A H26D 0.9600 . ?
C26A H26E 0.9600 . ?
C26A H26F 0.9600 . ?
C36A C37A 1.547(5) . ?
C36A C38A 1.520(4) . ?
C36A C39A 1.514(4) . ?
C37A C40A 1.518(4) . ?
C37A C41A 1.523(4) . ?
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 . ?
C53 H53 0.9300 . ?
C53 C54 1.335(15) . ?
C53 C55A 1.344(15) . ?
C53A H53A 0.9300 . ?
C53A C54A 1.359(15) . ?
C53A C55 1.394(10) . ?
C54 H54 0.9300 . ?
C54 C55 1.326(14) . ?
C54A H54A 0.9300 . ?
C54A C55A 1.303(16) . ?
C55 C57 1.488(9) . ?
C55A H55A 0.9300 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 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
O1 Mg1 N1 114.73(4) . . ?
O1 Mg1 N2 116.57(4) . . ?
O3 Mg1 O1 99.03(3) . . ?
O3 Mg1 N1 117.89(4) . . ?
O3 Mg1 N2 116.44(4) . . ?
N2 Mg1 N1 93.52(4) . . ?
C30 O1 Mg1 132.53(6) . . ?
B1 O1 Mg1 119.42(6) . . ?
B1 O1 C30 107.24(8) . . ?
B1 O2 C31 110.07(9) . . ?
B2 O3 Mg1 123.89(7) . . ?
B2 O3 C36 106.00(10) . . ?
B2 O3 C36A 107.7(2) . . ?
C36 O3 Mg1 129.73(9) . . ?
C36A O3 Mg1 127.9(2) . . ?
B2 O4 C37 108.95(10) . . ?
B2 O4 C37A 105.0(2) . . ?
B3 O5 C47 107.65(9) . . ?
B3 O6 C48 106.86(9) . . ?
C2 N1 Mg1 110.53(7) . . ?
C2 N1 C6 117.67(9) . . ?
C6 N1 Mg1 131.33(7) . . ?
C4 N2 Mg1 110.54(8) . . ?
C4 N2 C18 118.55(9) . . ?
C18 N2 Mg1 130.31(7) . . ?
C42 N3 C43 120.34(9) . . ?
B3 N3 C42 118.68(9) . . ?
B3 N3 C43 120.88(9) . . ?
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 120.82(11) . . ?
N1 C2 C3 124.26(10) . . ?
C3 C2 C1 114.85(10) . . ?
C2 C3 H3 114.9 . . ?
C4 C3 C2 130.17(10) . . ?
C4 C3 H3 114.9 . . ?
N2 C4 C3 123.84(10) . . ?
N2 C4 C5 120.94(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 119.11(10) . . ?
C11 C6 N1 121.04(10) . . ?
C11 C6 C7 119.83(11) . . ?
C6 C7 C12 122.69(11) . . ?
C8 C7 C6 118.77(11) . . ?
C8 C7 C12 118.53(11) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 C7 121.55(12) . . ?
C9 C8 H8 119.2 . . ?
C8 C9 H9 120.4 . . ?
C10 C9 C8 119.25(12) . . ?
C10 C9 H9 120.4 . . ?
C9 C10 H10 119.2 . . ?
C9 C10 C11 121.63(12) . . ?
C11 C10 H10 119.2 . . ?
C6 C11 C15 122.77(11) . . ?
C10 C11 C6 118.94(11) . . ?
C10 C11 C15 118.26(11) . . ?
C7 C12 H12 107.7 . . ?
C7 C12 C13 112.22(13) . . ?
C7 C12 C14 111.72(12) . . ?
C13 C12 H12 107.7 . . ?
C13 C12 C14 109.60(13) . . ?
C14 C12 H12 107.7 . . ?
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 108.3 . . ?
C11 C15 C16 111.01(11) . . ?
C11 C15 C17 111.48(13) . . ?
C16 C15 H15 108.3 . . ?
C17 C15 H15 108.3 . . ?
C17 C15 C16 109.47(13) . . ?
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 119.25(10) . . ?
C23 C18 N2 121.05(10) . . ?
C23 C18 C19 119.62(11) . . ?
C18 C19 C24 119.70(19) . . ?
C18 C19 C24A 125.2(2) . . ?
C20 C19 C18 118.93(12) . . ?
C20 C19 C24 120.40(19) . . ?
C20 C19 C24A 114.0(2) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 C19 121.63(13) . . ?
C21 C20 H20 119.2 . . ?
C20 C21 H21 120.4 . . ?
C20 C21 C22 119.15(12) . . ?
C22 C21 H21 120.4 . . ?
C21 C22 H22 119.3 . . ?
C21 C22 C23 121.50(12) . . ?
C23 C22 H22 119.3 . . ?
C18 C23 C27 122.23(11) . . ?
C22 C23 C18 119.13(11) . . ?
C22 C23 C27 118.60(11) . . ?
C23 C27 H27 107.7 . . ?
C23 C27 C28 110.70(11) . . ?
C23 C27 C29 112.77(12) . . ?
C28 C27 H27 107.7 . . ?
C29 C27 H27 107.7 . . ?
C29 C27 C28 110.15(11) . . ?
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 101.98(8) . . ?
O1 C30 C32 110.26(9) . . ?
O1 C30 C33 107.74(9) . . ?
C32 C30 C31 114.06(10) . . ?
C32 C30 C33 109.84(10) . . ?
C33 C30 C31 112.54(10) . . ?
O2 C31 C30 103.68(9) . . ?
O2 C31 C34 107.35(10) . . ?
O2 C31 C35 108.37(10) . . ?
C34 C31 C30 112.53(10) . . ?
C35 C31 C30 114.77(11) . . ?
C35 C31 C34 109.65(12) . . ?
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 . . ?
B1 C42 N3 116.55(9) . . ?
B2 C42 N3 116.15(9) . . ?
B2 C42 B1 127.25(10) . . ?
N3 C43 C44 111.43(9) . . ?
N3 C43 C45 109.05(9) . . ?
N3 C43 C46 109.71(9) . . ?
C44 C43 C45 108.13(11) . . ?
C44 C43 C46 107.48(10) . . ?
C46 C43 C45 111.04(10) . . ?
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 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O5 C47 C48 102.24(9) . . ?
O5 C47 C49 106.91(11) . . ?
O5 C47 C50 109.30(10) . . ?
C49 C47 C48 113.71(12) . . ?
C50 C47 C48 114.64(11) . . ?
C50 C47 C49 109.46(12) . . ?
O6 C48 C47 102.43(10) . . ?
O6 C48 C51 108.47(12) . . ?
O6 C48 C52 106.94(12) . . ?
C51 C48 C47 114.78(14) . . ?
C52 C48 C47 112.79(12) . . ?
C52 C48 C51 110.73(15) . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C48 C51 H51A 109.5 . . ?
C48 C51 H51B 109.5 . . ?
C48 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C48 C52 H52A 109.5 . . ?
C48 C52 H52B 109.5 . . ?
C48 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O1 B1 C42 126.05(10) . . ?
O2 B1 O1 108.54(9) . . ?
O2 B1 C42 125.32(10) . . ?
O3 B2 C42 123.69(10) . . ?
O4 B2 O3 108.26(9) . . ?
O4 B2 C42 128.04(10) . . ?
O5 B3 O6 110.73(10) . . ?
O5 B3 N3 124.90(10) . . ?
N3 B3 O6 124.37(11) . . ?
C19 C24 H24 108.4 . . ?
C25 C24 C19 114.4(3) . . ?
C25 C24 H24 108.4 . . ?
C26 C24 C19 108.2(3) . . ?
C26 C24 H24 108.4 . . ?
C26 C24 C25 108.9(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 . . ?
O3 C36 C37 101.30(13) . . ?
O3 C36 C38 109.05(15) . . ?
O3 C36 C39 106.71(15) . . ?
C38 C36 C37 114.83(17) . . ?
C38 C36 C39 111.28(18) . . ?
C39 C36 C37 112.81(16) . . ?
O4 C37 C36 100.72(12) . . ?
O4 C37 C40 109.82(13) . . ?
O4 C37 C41 107.9(3) . . ?
C40 C37 C36 113.52(15) . . ?
C40 C37 C41 110.9(2) . . ?
C41 C37 C36 113.4(3) . . ?
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 . . ?
C19 C24A H24A 107.2 . . ?
C19 C24A C25A 105.5(4) . . ?
C19 C24A C26A 117.8(4) . . ?
C25A C24A H24A 107.2 . . ?
C25A C24A C26A 111.5(5) . . ?
C26A C24A H24A 107.2 . . ?
C24A C25A H25D 109.5 . . ?
C24A C25A H25E 109.5 . . ?
C24A C25A H25F 109.5 . . ?
H25D C25A H25E 109.5 . . ?
H25D C25A H25F 109.5 . . ?
H25E C25A H25F 109.5 . . ?
C24A C26A H26D 109.5 . . ?
C24A C26A H26E 109.5 . . ?
C24A C26A H26F 109.5 . . ?
H26D C26A H26E 109.5 . . ?
H26D C26A H26F 109.5 . . ?
H26E C26A H26F 109.5 . . ?
O3 C36A C37A 99.9(3) . . ?
O3 C36A C38A 102.5(4) . . ?
O3 C36A C39A 110.1(4) . . ?
C38A C36A C37A 111.2(5) . . ?
C39A C36A C37A 118.7(5) . . ?
C39A C36A C38A 112.4(6) . . ?
O4 C37A C36A 101.2(3) . . ?
O4 C37A C40A 102.8(10) . . ?
O4 C37A C41A 118.3(5) . . ?
C40A C37A C36A 114.8(10) . . ?
C40A C37A C41A 109.3(9) . . ?
C41A C37A C36A 110.4(5) . . ?
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 . . ?
C54 C53 H53 116.3 . . ?
C54 C53 C55A 127.4(12) . . ?
C55A C53 H53 116.3 . . ?
C54A C53A H53A 121.3 . . ?
C54A C53A C55 117.5(12) . . ?
C55 C53A H53A 121.3 . . ?
C53 C54 H54 123.1 . . ?
C55 C54 C53 113.8(10) . . ?
C55 C54 H54 123.1 . . ?
C53A C54A H54A 119.2 . . ?
C55A C54A C53A 121.6(12) . . ?
C55A C54A H54A 119.2 . . ?
C53A C55 C57 121.3(9) . . ?
C54 C55 C53A 122.7(8) . . ?
C54 C55 C57 115.9(8) . . ?
C53 C55A H55A 121.7 . . ?
C54A C55A C53 116.6(10) . . ?
C54A C55A H55A 121.7 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mg1 O1 C30 C31 171.59(7) . . . . ?
Mg1 O1 C30 C32 50.08(13) . . . . ?
Mg1 O1 C30 C33 -69.77(12) . . . . ?
Mg1 O1 B1 O2 174.29(7) . . . . ?
Mg1 O1 B1 C42 -8.79(14) . . . . ?
Mg1 O3 B2 O4 174.34(8) . . . . ?
Mg1 O3 B2 C42 -4.37(16) . . . . ?
Mg1 O3 C36 C37 -156.26(9) . . . . ?
Mg1 O3 C36 C38 -34.8(2) . . . . ?
Mg1 O3 C36 C39 85.52(16) . . . . ?
Mg1 O3 C36A C37A 161.8(2) . . . . ?
Mg1 O3 C36A C38A -83.6(4) . . . . ?
Mg1 O3 C36A C39A 36.2(6) . . . . ?
Mg1 N1 C2 C1 -153.02(9) . . . . ?
Mg1 N1 C2 C3 23.65(14) . . . . ?
Mg1 N1 C6 C7 -110.88(11) . . . . ?
Mg1 N1 C6 C11 67.54(14) . . . . ?
Mg1 N2 C4 C3 -25.76(14) . . . . ?
Mg1 N2 C4 C5 151.04(10) . . . . ?
Mg1 N2 C18 C19 111.27(12) . . . . ?
Mg1 N2 C18 C23 -65.51(14) . . . . ?
O1 C30 C31 O2 27.97(11) . . . . ?
O1 C30 C31 C34 -87.70(11) . . . . ?
O1 C30 C31 C35 145.98(10) . . . . ?
O3 C36 C37 O4 -37.48(17) . . . . ?
O3 C36 C37 C40 79.83(17) . . . . ?
O3 C36 C37 C41 -152.4(3) . . . . ?
O3 C36A C37A O4 39.5(5) . . . . ?
O3 C36A C37A C40A 149.3(10) . . . . ?
O3 C36A C37A C41A -86.6(5) . . . . ?
O5 C47 C48 O6 31.35(12) . . . . ?
O5 C47 C48 C51 148.67(12) . . . . ?
O5 C47 C48 C52 -83.25(13) . . . . ?
N1 C2 C3 C4 16.2(2) . . . . ?
N1 C6 C7 C8 -179.12(11) . . . . ?
N1 C6 C7 C12 2.21(17) . . . . ?
N1 C6 C11 C10 -179.63(11) . . . . ?
N1 C6 C11 C15 2.67(17) . . . . ?
N2 C18 C19 C20 -175.10(12) . . . . ?
N2 C18 C19 C24 16.1(2) . . . . ?
N2 C18 C19 C24A -11.6(4) . . . . ?
N2 C18 C23 C22 174.86(10) . . . . ?
N2 C18 C23 C27 -7.26(17) . . . . ?
N3 C42 B1 O1 -174.70(9) . . . . ?
N3 C42 B1 O2 1.71(16) . . . . ?
N3 C42 B2 O3 -177.78(10) . . . . ?
N3 C42 B2 O4 3.78(18) . . . . ?
C1 C2 C3 C4 -167.00(12) . . . . ?
C2 N1 C6 C7 77.84(13) . . . . ?
C2 N1 C6 C11 -103.74(13) . . . . ?
C2 C3 C4 N2 -14.8(2) . . . . ?
C2 C3 C4 C5 168.23(12) . . . . ?
C4 N2 C18 C19 -78.51(15) . . . . ?
C4 N2 C18 C23 104.70(12) . . . . ?
C6 N1 C2 C1 19.99(16) . . . . ?
C6 N1 C2 C3 -163.34(11) . . . . ?
C6 C7 C8 C9 -1.9(2) . . . . ?
C6 C7 C12 C13 -99.45(15) . . . . ?
C6 C7 C12 C14 136.99(13) . . . . ?
C6 C11 C15 C16 107.64(14) . . . . ?
C6 C11 C15 C17 -130.03(14) . . . . ?
C7 C6 C11 C10 -1.22(17) . . . . ?
C7 C6 C11 C15 -178.92(11) . . . . ?
C7 C8 C9 C10 0.0(2) . . . . ?
C8 C7 C12 C13 81.87(16) . . . . ?
C8 C7 C12 C14 -41.68(17) . . . . ?
C8 C9 C10 C11 1.2(2) . . . . ?
C9 C10 C11 C6 -0.6(2) . . . . ?
C9 C10 C11 C15 177.15(12) . . . . ?
C10 C11 C15 C16 -70.07(17) . . . . ?
C10 C11 C15 C17 52.26(17) . . . . ?
C11 C6 C7 C8 2.44(18) . . . . ?
C11 C6 C7 C12 -176.23(12) . . . . ?
C12 C7 C8 C9 176.86(13) . . . . ?
C18 N2 C4 C3 162.20(11) . . . . ?
C18 N2 C4 C5 -21.01(16) . . . . ?
C18 C19 C20 C21 0.0(2) . . . . ?
C18 C19 C24 C25 100.4(3) . . . . ?
C18 C19 C24 C26 -138.1(2) . . . . ?
C18 C19 C24A C25A 105.9(4) . . . . ?
C18 C19 C24A C26A -128.9(4) . . . . ?
C18 C23 C27 C28 -110.45(13) . . . . ?
C18 C23 C27 C29 125.64(13) . . . . ?
C19 C18 C23 C22 -1.91(17) . . . . ?
C19 C18 C23 C27 175.97(12) . . . . ?
C19 C20 C21 C22 -1.6(2) . . . . ?
C20 C19 C24 C25 -68.2(4) . . . . ?
C20 C19 C24 C26 53.3(3) . . . . ?
C20 C19 C24A C25A -89.8(4) . . . . ?
C20 C19 C24A C26A 35.3(6) . . . . ?
C20 C21 C22 C23 1.4(2) . . . . ?
C21 C22 C23 C18 0.35(18) . . . . ?
C21 C22 C23 C27 -177.61(12) . . . . ?
C22 C23 C27 C28 67.44(15) . . . . ?
C22 C23 C27 C29 -56.47(15) . . . . ?
C23 C18 C19 C20 1.7(2) . . . . ?
C23 C18 C19 C24 -167.0(2) . . . . ?
C23 C18 C19 C24A 165.2(3) . . . . ?
C30 O1 B1 O2 3.33(12) . . . . ?
C30 O1 B1 C42 -179.75(11) . . . . ?
C31 O2 B1 O1 16.16(12) . . . . ?
C31 O2 B1 C42 -160.78(11) . . . . ?
C32 C30 C31 O2 146.82(10) . . . . ?
C32 C30 C31 C34 31.14(14) . . . . ?
C32 C30 C31 C35 -95.18(13) . . . . ?
C33 C30 C31 O2 -87.19(11) . . . . ?
C33 C30 C31 C34 157.13(11) . . . . ?
C33 C30 C31 C35 30.82(15) . . . . ?
C42 N3 C43 C44 3.25(14) . . . . ?
C42 N3 C43 C45 -116.03(11) . . . . ?
C42 N3 C43 C46 122.16(10) . . . . ?
C42 N3 B3 O5 8.01(17) . . . . ?
C42 N3 B3 O6 -172.71(10) . . . . ?
C43 N3 C42 B1 82.98(12) . . . . ?
C43 N3 C42 B2 -94.51(12) . . . . ?
C43 N3 B3 O5 -168.35(10) . . . . ?
C43 N3 B3 O6 10.94(17) . . . . ?
C47 O5 B3 O6 8.98(13) . . . . ?
C47 O5 B3 N3 -171.65(11) . . . . ?
C48 O6 B3 O5 12.53(14) . . . . ?
C48 O6 B3 N3 -166.84(12) . . . . ?
C49 C47 C48 O6 -83.51(13) . . . . ?
C49 C47 C48 C51 33.81(17) . . . . ?
C49 C47 C48 C52 161.89(12) . . . . ?
C50 C47 C48 O6 149.49(11) . . . . ?
C50 C47 C48 C51 -93.19(15) . . . . ?
C50 C47 C48 C52 34.89(16) . . . . ?
B1 O1 C30 C31 -19.11(11) . . . . ?
B1 O1 C30 C32 -140.62(10) . . . . ?
B1 O1 C30 C33 99.52(10) . . . . ?
B1 O2 C31 C30 -27.87(12) . . . . ?
B1 O2 C31 C34 91.42(11) . . . . ?
B1 O2 C31 C35 -150.22(11) . . . . ?
B1 C42 B2 O3 5.04(19) . . . . ?
B1 C42 B2 O4 -173.40(12) . . . . ?
B2 O3 C36 C37 30.66(17) . . . . ?
B2 O3 C36 C38 152.14(16) . . . . ?
B2 O3 C36 C39 -87.56(14) . . . . ?
B2 O3 C36A C37A -25.8(4) . . . . ?
B2 O3 C36A C38A 88.7(4) . . . . ?
B2 O3 C36A C39A -151.5(5) . . . . ?
B2 O4 C37 C36 32.04(16) . . . . ?
B2 O4 C37 C40 -87.96(14) . . . . ?
B2 O4 C37 C41 151.1(2) . . . . ?
B2 O4 C37A C36A -40.4(4) . . . . ?
B2 O4 C37A C40A -159.3(9) . . . . ?
B2 O4 C37A C41A 80.2(5) . . . . ?
B2 C42 B1 O1 2.47(19) . . . . ?
B2 C42 B1 O2 178.88(11) . . . . ?
B3 O5 C47 C48 -24.78(12) . . . . ?
B3 O5 C47 C49 94.96(13) . . . . ?
B3 O5 C47 C50 -146.65(11) . . . . ?
B3 O6 C48 C47 -26.85(13) . . . . ?
B3 O6 C48 C51 -148.58(14) . . . . ?
B3 O6 C48 C52 91.95(13) . . . . ?
B3 N3 C42 B1 -93.39(12) . . . . ?
B3 N3 C42 B2 89.11(13) . . . . ?
B3 N3 C43 C44 179.54(10) . . . . ?
B3 N3 C43 C45 60.27(13) . . . . ?
B3 N3 C43 C46 -61.55(13) . . . . ?
C24 C19 C20 C21 168.7(2) . . . . ?
C36 O3 B2 O4 -12.07(15) . . . . ?
C36 O3 B2 C42 169.22(14) . . . . ?
C37 O4 B2 O3 -13.68(14) . . . . ?
C37 O4 B2 C42 164.96(13) . . . . ?
C38 C36 C37 O4 -154.83(15) . . . . ?
C38 C36 C37 C40 -37.5(2) . . . . ?
C38 C36 C37 C41 90.2(4) . . . . ?
C39 C36 C37 O4 76.24(16) . . . . ?
C39 C36 C37 C40 -166.45(14) . . . . ?
C39 C36 C37 C41 -38.7(4) . . . . ?
C24A C19 C20 C21 -165.3(3) . . . . ?
C36A O3 B2 O4 1.6(3) . . . . ?
C36A O3 B2 C42 -177.1(3) . . . . ?
C37A O4 B2 O3 24.9(3) . . . . ?
C37A O4 B2 C42 -156.5(3) . . . . ?
C38A C36A C37A O4 -68.2(5) . . . . ?
C38A C36A C37A C40A 41.7(11) . . . . ?
C38A C36A C37A C41A 165.7(5) . . . . ?
C39A C36A C37A O4 159.0(5) . . . . ?
C39A C36A C37A C40A -91.2(11) . . . . ?
C39A C36A C37A C41A 32.9(6) . . . . ?
C53 C54 C55 C53A 2.1(11) . . . . ?
C53 C54 C55 C57 178.1(7) . . . . ?
C53A C54A C55A C53 0.9(15) . . . . ?
C54 C53 C55A C54A -5.6(15) . . . . ?
C54A C53A C55 C54 -6.1(13) . . . . ?
C54A C53A C55 C57 178.1(8) . . . . ?
C55 C53A C54A C55A 4.4(13) . . . . ?
C55A C53 C54 C55 4.0(12) . . . . ?

####################################################################### 
# 
# 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_s23msh114-cpd-7
_database_code_depnum_ccdc_archive 'CCDC 2341389'
loop_
_audit_author_name
_audit_author_address
'Mary Mahon'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2024-03-19 deposited with the CCDC.	2024-04-30 downloaded from the CCDC.
;
_audit_creation_date             2023-11-23
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C54 H88 B3 Mg N3 O6, C6 H6'
_chemical_formula_sum            'C60 H94 B3 Mg N3 O6'
_chemical_formula_weight         1010.12
_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                   10.6784(2)
_cell_length_b                   12.5289(2)
_cell_length_c                   22.5410(3)
_cell_angle_alpha                98.7060(10)
_cell_angle_beta                 91.3500(10)
_cell_angle_gamma                99.8010(10)
_cell_volume                     2933.70(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    33526
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.8580
_cell_measurement_theta_min      4.3690
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.650
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.284
_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_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.143
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1100
_exptl_crystal_size_max          0.229
_exptl_crystal_size_mid          0.214
_exptl_crystal_size_min          0.095
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0421
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            59379
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.126
_diffrn_reflns_theta_min         3.625
_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 0.999
_diffrn_measured_fraction_theta_max 0.990
_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           'Cu K\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                10843
_reflns_number_total             11646
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.399
_refine_diff_density_min         -0.244
_refine_diff_density_rms         0.043
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     680
_refine_ls_number_reflns         11646
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0473
_refine_ls_R_factor_gt           0.0448
_refine_ls_restrained_S_all      1.046
_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)+(0.0697P)²+0.9060P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1207
_refine_ls_wR_factor_ref         0.1234
_refine_special_details          
;
The asymmetric unit is host to one molecule of benzene in addition 
to one molecule of the magnesium complex.
;
_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), C43(H43)
2.b Secondary CH2 refined with riding coordinates:
 C44(H44A,H44B), C45(H45A,H45B), C46(H46A,H46B), C47(H47A,H47B), C48(H48A,H48B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C9(H9), C10(H10), C20(H20), C21(H21), C22(H22), C55(H55),
 C56(H56), 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), C32(H32A,H32B,H32C), C33(H33A,
 H33B,H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C38(H38A,H38B,H38C),
 C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C51(H51A,H51B,
 H51C), C52(H52A,H52B,H52C), 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 0.31198(4) 0.76354(3) 0.71184(2) 0.01746(10) Uani 1 1 d . . . . .
O1 O 0.31463(8) 0.65849(7) 0.77286(4) 0.01984(17) Uani 1 1 d . . . . .
O2 O 0.40347(8) 0.53917(7) 0.82310(4) 0.02389(19) Uani 1 1 d . . . . .
O3 O 0.49637(8) 0.79434(7) 0.70081(4) 0.02191(18) Uani 1 1 d . . . . .
O4 O 0.69916(8) 0.75702(7) 0.68966(4) 0.02489(19) Uani 1 1 d . . . . .
O5 O 0.66714(10) 0.69764(8) 0.87650(4) 0.0291(2) Uani 1 1 d . . . . .
O6 O 0.77606(10) 0.55271(8) 0.86438(4) 0.0288(2) Uani 1 1 d . . . . .
N1 N 0.21845(10) 0.88965(8) 0.74027(5) 0.0209(2) Uani 1 1 d . . . . .
N2 N 0.20190(10) 0.71352(8) 0.63300(4) 0.0199(2) Uani 1 1 d . . . . .
N3 N 0.65665(10) 0.58913(8) 0.77576(4) 0.0193(2) Uani 1 1 d . . . . .
C1 C 0.00718(13) 0.90770(11) 0.77890(6) 0.0287(3) Uani 1 1 d . . . . .
H1A H 0.040330 0.912888 0.820342 0.043 Uiso 1 1 calc R U . . .
H1B H -0.078904 0.864239 0.774075 0.043 Uiso 1 1 calc R U . . .
H1C H 0.004644 0.981463 0.769933 0.043 Uiso 1 1 calc R U . . .
C2 C 0.09282(12) 0.85295(10) 0.73622(5) 0.0219(2) Uani 1 1 d . . . . .
C3 C 0.03231(12) 0.76149(10) 0.69548(6) 0.0225(2) Uani 1 1 d . . . . .
H3 H -0.052812 0.733743 0.703799 0.027 Uiso 1 1 calc R U . . .
C4 C 0.07875(12) 0.70444(10) 0.64399(6) 0.0214(2) Uani 1 1 d . . . . .
C5 C -0.02159(13) 0.62717(11) 0.60226(6) 0.0296(3) Uani 1 1 d . . . . .
H5A H 0.007894 0.619444 0.561236 0.044 Uiso 1 1 calc R U . . .
H5B H -0.100837 0.656833 0.603102 0.044 Uiso 1 1 calc R U . . .
H5C H -0.036739 0.555225 0.615428 0.044 Uiso 1 1 calc R U . . .
C6 C 0.26656(12) 0.99945(10) 0.76994(6) 0.0229(2) Uani 1 1 d . . . . .
C7 C 0.33994(13) 1.01792(11) 0.82464(6) 0.0264(3) Uani 1 1 d . . . . .
C8 C 0.39485(14) 1.12521(11) 0.84940(7) 0.0321(3) Uani 1 1 d . . . . .
H8 H 0.444004 1.137774 0.886264 0.038 Uiso 1 1 calc R U . . .
C9 C 0.37952(14) 1.21336(11) 0.82168(7) 0.0326(3) Uani 1 1 d . . . . .
H9 H 0.418867 1.285626 0.838822 0.039 Uiso 1 1 calc R U . . .
C10 C 0.30630(14) 1.19507(11) 0.76878(7) 0.0302(3) Uani 1 1 d . . . . .
H10 H 0.295055 1.255896 0.749938 0.036 Uiso 1 1 calc R U . . .
C11 C 0.24820(13) 1.09005(10) 0.74205(6) 0.0260(3) Uani 1 1 d . . . . .
C12 C 0.35699(14) 0.92648(11) 0.85986(6) 0.0295(3) Uani 1 1 d . . . . .
H12 H 0.321782 0.855048 0.833964 0.035 Uiso 1 1 calc R U . . .
C13 C 0.49670(18) 0.92546(16) 0.87631(9) 0.0500(4) Uani 1 1 d . . . . .
H13A H 0.543729 0.917050 0.839568 0.075 Uiso 1 1 calc R U . . .
H13B H 0.502209 0.864096 0.897963 0.075 Uiso 1 1 calc R U . . .
H13C H 0.533582 0.994588 0.901930 0.075 Uiso 1 1 calc R U . . .
C14 C 0.2797(2) 0.93531(14) 0.91612(7) 0.0467(4) Uani 1 1 d . . . . .
H14A H 0.311180 1.005423 0.942014 0.070 Uiso 1 1 calc R U . . .
H14B H 0.288499 0.874884 0.938004 0.070 Uiso 1 1 calc R U . . .
H14C H 0.189839 0.931276 0.904390 0.070 Uiso 1 1 calc R U . . .
C15 C 0.16791(14) 1.07947(11) 0.68391(7) 0.0314(3) Uani 1 1 d . . . . .
H15 H 0.132635 1.000076 0.670310 0.038 Uiso 1 1 calc R U . . .
C16 C 0.24739(17) 1.12255(13) 0.63424(7) 0.0387(3) Uani 1 1 d . . . . .
H16A H 0.193413 1.113777 0.597449 0.058 Uiso 1 1 calc R U . . .
H16B H 0.316894 1.081117 0.626567 0.058 Uiso 1 1 calc R U . . .
H16C H 0.282804 1.200389 0.646871 0.058 Uiso 1 1 calc R U . . .
C17 C 0.05606(15) 1.14212(13) 0.69324(8) 0.0393(3) Uani 1 1 d . . . . .
H17A H 0.089046 1.220680 0.704702 0.059 Uiso 1 1 calc R U . . .
H17B H 0.004444 1.115571 0.725148 0.059 Uiso 1 1 calc R U . . .
H17C H 0.003441 1.129994 0.655808 0.059 Uiso 1 1 calc R U . . .
C18 C 0.23847(12) 0.67081(10) 0.57400(5) 0.0218(2) Uani 1 1 d . . . . .
C19 C 0.27265(13) 0.56653(11) 0.56298(6) 0.0252(3) Uani 1 1 d . . . . .
C20 C 0.31605(15) 0.52989(12) 0.50677(6) 0.0332(3) Uani 1 1 d . . . . .
H20 H 0.340984 0.460004 0.499483 0.040 Uiso 1 1 calc R U . . .
C21 C 0.32321(17) 0.59340(14) 0.46190(6) 0.0391(3) Uani 1 1 d . . . . .
H21 H 0.351894 0.567229 0.423739 0.047 Uiso 1 1 calc R U . . .
C22 C 0.28845(17) 0.69543(13) 0.47269(6) 0.0373(3) Uani 1 1 d . . . . .
H22 H 0.293251 0.738703 0.441385 0.045 Uiso 1 1 calc R U . . .
C23 C 0.24639(13) 0.73700(11) 0.52825(6) 0.0277(3) Uani 1 1 d . . . . .
C24 C 0.25807(15) 0.48856(11) 0.60851(6) 0.0318(3) Uani 1 1 d . . . . .
H24 H 0.233243 0.528948 0.646922 0.038 Uiso 1 1 calc R U . . .
C25 C 0.38128(17) 0.44845(13) 0.62151(8) 0.0422(4) Uani 1 1 d . . . . .
H25A H 0.369743 0.404996 0.654282 0.063 Uiso 1 1 calc R U . . .
H25B H 0.449679 0.511622 0.633235 0.063 Uiso 1 1 calc R U . . .
H25C H 0.403688 0.402944 0.585391 0.063 Uiso 1 1 calc R U . . .
C26 C 0.15224(16) 0.39042(14) 0.58777(9) 0.0438(4) Uani 1 1 d . . . . .
H26A H 0.177732 0.345631 0.552127 0.066 Uiso 1 1 calc R U . . .
H26B H 0.074085 0.416586 0.577870 0.066 Uiso 1 1 calc R U . . .
H26C H 0.137038 0.346096 0.620029 0.066 Uiso 1 1 calc R U . . .
C27 C 0.20882(15) 0.85009(12) 0.53656(6) 0.0327(3) Uani 1 1 d . . . . .
H27 H 0.218889 0.880623 0.580375 0.039 Uiso 1 1 calc R U . . .
C28 C 0.29359(18) 0.93042(13) 0.50264(7) 0.0426(4) Uani 1 1 d . . . . .
H28A H 0.383283 0.930541 0.512962 0.064 Uiso 1 1 calc R U . . .
H28B H 0.274702 1.004410 0.514110 0.064 Uiso 1 1 calc R U . . .
H28C H 0.276719 0.907429 0.459256 0.064 Uiso 1 1 calc R U . . .
C29 C 0.07000(18) 0.84410(16) 0.51611(10) 0.0505(4) Uani 1 1 d . . . . .
H29A H 0.058120 0.815534 0.473039 0.076 Uiso 1 1 calc R U . . .
H29B H 0.048019 0.917609 0.523681 0.076 Uiso 1 1 calc R U . . .
H29C H 0.014825 0.795303 0.538505 0.076 Uiso 1 1 calc R U . . .
C30 C 0.21079(12) 0.59287(10) 0.80184(5) 0.0214(2) Uani 1 1 d . . . . .
C31 C 0.28698(12) 0.55383(10) 0.85130(5) 0.0227(2) Uani 1 1 d . . . . .
C32 C 0.11389(13) 0.66151(11) 0.82578(6) 0.0267(3) Uani 1 1 d . . . . .
H32A H 0.157148 0.727043 0.852595 0.040 Uiso 1 1 calc R U . . .
H32B H 0.051764 0.618387 0.848077 0.040 Uiso 1 1 calc R U . . .
H32C H 0.069997 0.683538 0.792172 0.040 Uiso 1 1 calc R U . . .
C33 C 0.14772(12) 0.49879(11) 0.75441(6) 0.0260(3) Uani 1 1 d . . . . .
H33A H 0.111267 0.528097 0.721323 0.039 Uiso 1 1 calc R U . . .
H33B H 0.080002 0.452560 0.772195 0.039 Uiso 1 1 calc R U . . .
H33C H 0.211123 0.454921 0.739060 0.039 Uiso 1 1 calc R U . . .
C34 C 0.32028(14) 0.63960(12) 0.90750(6) 0.0299(3) Uani 1 1 d . . . . .
H34A H 0.242818 0.648324 0.928804 0.045 Uiso 1 1 calc R U . . .
H34B H 0.358614 0.709828 0.895991 0.045 Uiso 1 1 calc R U . . .
H34C H 0.380830 0.615823 0.933839 0.045 Uiso 1 1 calc R U . . .
C35 C 0.22376(14) 0.44563(11) 0.86879(6) 0.0283(3) Uani 1 1 d . . . . .
H35A H 0.277241 0.425658 0.899811 0.042 Uiso 1 1 calc R U . . .
H35B H 0.212952 0.388239 0.833407 0.042 Uiso 1 1 calc R U . . .
H35C H 0.140350 0.453262 0.884434 0.042 Uiso 1 1 calc R U . . .
C36 C 0.57169(12) 0.88497(11) 0.67517(6) 0.0259(3) Uani 1 1 d . . . . .
C37 C 0.67699(12) 0.82681(11) 0.64652(6) 0.0256(3) Uani 1 1 d . . . . .
C38 C 0.62173(16) 0.97617(12) 0.72698(8) 0.0377(3) Uani 1 1 d . . . . .
H38A H 0.550056 0.999751 0.748543 0.057 Uiso 1 1 calc R U . . .
H38B H 0.670625 1.038410 0.711244 0.057 Uiso 1 1 calc R U . . .
H38C H 0.676752 0.949095 0.754533 0.057 Uiso 1 1 calc R U . . .
C39 C 0.48659(14) 0.92447(14) 0.63204(8) 0.0383(4) Uani 1 1 d . . . . .
H39A H 0.449010 0.863036 0.601051 0.057 Uiso 1 1 calc R U . . .
H39B H 0.536728 0.981945 0.613090 0.057 Uiso 1 1 calc R U . . .
H39C H 0.418701 0.954111 0.653959 0.057 Uiso 1 1 calc R U . . .
C40 C 0.79929(13) 0.90467(12) 0.63950(7) 0.0340(3) Uani 1 1 d . . . . .
H40A H 0.861773 0.862805 0.620985 0.051 Uiso 1 1 calc R U . . .
H40B H 0.833243 0.943866 0.679089 0.051 Uiso 1 1 calc R U . . .
H40C H 0.781808 0.957587 0.613899 0.051 Uiso 1 1 calc R U . . .
C41 C 0.63309(16) 0.75386(14) 0.58663(7) 0.0378(3) Uani 1 1 d . . . . .
H41A H 0.624955 0.799812 0.555715 0.057 Uiso 1 1 calc R U . . .
H41B H 0.550483 0.708291 0.590679 0.057 Uiso 1 1 calc R U . . .
H41C H 0.695617 0.706618 0.575046 0.057 Uiso 1 1 calc R U . . .
C42 C 0.55385(11) 0.64419(10) 0.75693(5) 0.0196(2) Uani 1 1 d . . . . .
C43 C 0.67850(11) 0.49298(10) 0.73375(5) 0.0198(2) Uani 1 1 d . . . . .
H43 H 0.656686 0.506130 0.692389 0.024 Uiso 1 1 calc R U . . .
C44 C 0.59132(12) 0.38782(10) 0.74368(6) 0.0244(3) Uani 1 1 d . . . . .
H44A H 0.501727 0.398696 0.741700 0.029 Uiso 1 1 calc R U . . .
H44B H 0.610602 0.371912 0.784286 0.029 Uiso 1 1 calc R U . . .
C45 C 0.60755(13) 0.28967(11) 0.69667(6) 0.0286(3) Uani 1 1 d . . . . .
H45A H 0.553409 0.222480 0.705950 0.034 Uiso 1 1 calc R U . . .
H45B H 0.579400 0.301846 0.656448 0.034 Uiso 1 1 calc R U . . .
C46 C 0.74595(14) 0.27388(11) 0.69590(6) 0.0287(3) Uani 1 1 d . . . . .
H46A H 0.755344 0.214439 0.662873 0.034 Uiso 1 1 calc R U . . .
H46B H 0.770434 0.251611 0.734239 0.034 Uiso 1 1 calc R U . . .
C47 C 0.83449(12) 0.37923(11) 0.68727(6) 0.0266(3) Uani 1 1 d . . . . .
H47A H 0.816978 0.396339 0.646744 0.032 Uiso 1 1 calc R U . . .
H47B H 0.923862 0.367939 0.689855 0.032 Uiso 1 1 calc R U . . .
C48 C 0.81704(12) 0.47632(10) 0.73470(6) 0.0235(2) Uani 1 1 d . . . . .
H48A H 0.842320 0.462506 0.775003 0.028 Uiso 1 1 calc R U . . .
H48B H 0.872722 0.543719 0.726651 0.028 Uiso 1 1 calc R U . . .
C49 C 0.74541(14) 0.70624(13) 0.93073(6) 0.0325(3) Uani 1 1 d . . . . .
C50 C 0.76841(14) 0.58693(13) 0.92845(6) 0.0325(3) Uani 1 1 d . . . . .
C51 C 0.67352(18) 0.74859(17) 0.98439(7) 0.0456(4) Uani 1 1 d . . . . .
H51A H 0.661761 0.823711 0.981926 0.068 Uiso 1 1 calc R U . . .
H51B H 0.722336 0.747927 1.021654 0.068 Uiso 1 1 calc R U . . .
H51C H 0.590239 0.701367 0.984089 0.068 Uiso 1 1 calc R U . . .
C52 C 0.86633(17) 0.78752(15) 0.92523(8) 0.0455(4) Uani 1 1 d . . . . .
H52A H 0.912080 0.759238 0.890796 0.068 Uiso 1 1 calc R U . . .
H52B H 0.920633 0.797594 0.962015 0.068 Uiso 1 1 calc R U . . .
H52C H 0.844106 0.858066 0.919350 0.068 Uiso 1 1 calc R U . . .
C53 C 0.65548(17) 0.51157(16) 0.94856(7) 0.0436(4) Uani 1 1 d . . . . .
H53A H 0.577631 0.518844 0.926784 0.065 Uiso 1 1 calc R U . . .
H53B H 0.647120 0.531922 0.991818 0.065 Uiso 1 1 calc R U . . .
H53C H 0.669012 0.435436 0.940019 0.065 Uiso 1 1 calc R U . . .
C54 C 0.89068(17) 0.57503(17) 0.96069(7) 0.0453(4) Uani 1 1 d . . . . .
H54A H 0.898629 0.497426 0.955555 0.068 Uiso 1 1 calc R U . . .
H54B H 0.888704 0.603299 1.003577 0.068 Uiso 1 1 calc R U . . .
H54C H 0.963556 0.616683 0.943721 0.068 Uiso 1 1 calc R U . . .
B1 B 0.43000(13) 0.61435(11) 0.78369(6) 0.0206(3) Uani 1 1 d . . . . .
B2 B 0.58626(13) 0.72715(11) 0.71735(6) 0.0201(3) Uani 1 1 d . . . . .
B3 B 0.69869(13) 0.61191(12) 0.83633(6) 0.0228(3) Uani 1 1 d . . . . .
C55 C -0.1815(3) 0.2534(2) 0.87541(11) 0.0705(6) Uani 1 1 d . . . . .
H55 H -0.233648 0.300107 0.861939 0.085 Uiso 1 1 calc R U . . .
C56 C -0.2207(2) 0.1917(2) 0.91905(12) 0.0727(7) Uani 1 1 d . . . . .
H56 H -0.299623 0.197178 0.936790 0.087 Uiso 1 1 calc R U . . .
C57 C -0.1472(3) 0.12264(19) 0.93712(10) 0.0705(7) Uani 1 1 d . . . . .
H57 H -0.176651 0.077951 0.966184 0.085 Uiso 1 1 calc R U . . .
C58 C -0.0285(2) 0.11723(18) 0.91305(9) 0.0603(5) Uani 1 1 d . . . . .
H58 H 0.023864 0.070512 0.926383 0.072 Uiso 1 1 calc R U . . .
C59 C 0.0113(2) 0.17990(17) 0.87012(9) 0.0559(5) Uani 1 1 d . . . . .
H59 H 0.091733 0.177230 0.853346 0.067 Uiso 1 1 calc R U . . .
C60 C -0.0657(2) 0.24648(18) 0.85155(10) 0.0612(5) Uani 1 1 d . . . . .
H60 H -0.038245 0.289098 0.821299 0.073 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 O1 2.0454(9) . ?
Mg1 O3 1.9700(9) . ?
Mg1 N1 2.0411(11) . ?
Mg1 N2 2.0607(11) . ?
O1 C30 1.4896(14) . ?
O1 B1 1.4636(16) . ?
O2 C31 1.4370(15) . ?
O2 B1 1.3895(16) . ?
O3 C36 1.4764(14) . ?
O3 B2 1.4569(16) . ?
O4 C37 1.4435(15) . ?
O4 B2 1.3912(16) . ?
O5 C49 1.4441(16) . ?
O5 B3 1.3893(17) . ?
O6 C50 1.4513(15) . ?
O6 B3 1.3993(17) . ?
N1 C2 1.3383(17) . ?
N1 C6 1.4381(16) . ?
N2 C4 1.3329(16) . ?
N2 C18 1.4448(15) . ?
N3 C42 1.4785(15) . ?
N3 C43 1.4709(15) . ?
N3 B3 1.3988(17) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.5125(17) . ?
C2 C3 1.4053(18) . ?
C3 H3 0.9500 . ?
C3 C4 1.4145(18) . ?
C4 C5 1.5145(18) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.4122(19) . ?
C6 C11 1.4170(18) . ?
C7 C8 1.3968(19) . ?
C7 C12 1.5217(18) . ?
C8 H8 0.9500 . ?
C8 C9 1.379(2) . ?
C9 H9 0.9500 . ?
C9 C10 1.378(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.3942(19) . ?
C11 C15 1.525(2) . ?
C12 H12 1.0000 . ?
C12 C13 1.531(2) . ?
C12 C14 1.530(2) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15 1.0000 . ?
C15 C16 1.529(2) . ?
C15 C17 1.539(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.4037(18) . ?
C18 C23 1.4134(18) . ?
C19 C20 1.3982(18) . ?
C19 C24 1.5136(18) . ?
C20 H20 0.9500 . ?
C20 C21 1.374(2) . ?
C21 H21 0.9500 . ?
C21 C22 1.379(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.397(2) . ?
C23 C27 1.5232(19) . ?
C24 H24 1.0000 . ?
C24 C25 1.523(2) . ?
C24 C26 1.528(2) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27 1.0000 . ?
C27 C28 1.540(2) . ?
C27 C29 1.528(2) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.5498(17) . ?
C30 C32 1.5133(17) . ?
C30 C33 1.5168(18) . ?
C31 C34 1.5240(18) . ?
C31 C35 1.5203(17) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.5438(18) . ?
C36 C38 1.521(2) . ?
C36 C39 1.5076(19) . ?
C37 C40 1.5181(18) . ?
C37 C41 1.526(2) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 B1 1.4800(18) . ?
C42 B2 1.4726(17) . ?
C43 H43 1.0000 . ?
C43 C44 1.5278(16) . ?
C43 C48 1.5288(17) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C45 1.5336(18) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C45 C46 1.5243(19) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.5282(19) . ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.5331(17) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 C50 1.549(2) . ?
C49 C51 1.524(2) . ?
C49 C52 1.522(2) . ?
C50 C53 1.523(2) . ?
C50 C54 1.520(2) . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 H55 0.9500 . ?
C55 C56 1.371(4) . ?
C55 C60 1.370(4) . ?
C56 H56 0.9500 . ?
C56 C57 1.361(4) . ?
C57 H57 0.9500 . ?
C57 C58 1.398(3) . ?
C58 H58 0.9500 . ?
C58 C59 1.367(3) . ?
C59 H59 0.9500 . ?
C59 C60 1.368(3) . ?
C60 H60 0.9500 . ?

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 N2 119.84(4) . . ?
O3 Mg1 O1 97.82(4) . . ?
O3 Mg1 N1 119.72(4) . . ?
O3 Mg1 N2 114.31(4) . . ?
N1 Mg1 O1 112.94(4) . . ?
N1 Mg1 N2 93.87(4) . . ?
C30 O1 Mg1 132.08(7) . . ?
B1 O1 Mg1 120.09(7) . . ?
B1 O1 C30 106.28(9) . . ?
B1 O2 C31 108.99(9) . . ?
C36 O3 Mg1 129.25(7) . . ?
B2 O3 Mg1 124.52(7) . . ?
B2 O3 C36 106.24(9) . . ?
B2 O4 C37 108.77(9) . . ?
B3 O5 C49 106.58(10) . . ?
B3 O6 C50 105.74(10) . . ?
C2 N1 Mg1 109.72(8) . . ?
C2 N1 C6 119.26(10) . . ?
C6 N1 Mg1 130.32(8) . . ?
C4 N2 Mg1 110.43(8) . . ?
C4 N2 C18 119.24(10) . . ?
C18 N2 Mg1 129.25(8) . . ?
C43 N3 C42 115.56(9) . . ?
B3 N3 C42 117.64(10) . . ?
B3 N3 C43 124.28(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 120.04(12) . . ?
N1 C2 C3 124.13(11) . . ?
C3 C2 C1 115.78(11) . . ?
C2 C3 H3 115.1 . . ?
C2 C3 C4 129.90(11) . . ?
C4 C3 H3 115.1 . . ?
N2 C4 C3 123.50(11) . . ?
N2 C4 C5 121.21(11) . . ?
C3 C4 C5 115.25(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 120.61(11) . . ?
C7 C6 C11 119.40(12) . . ?
C11 C6 N1 119.83(12) . . ?
C6 C7 C12 122.93(12) . . ?
C8 C7 C6 119.07(12) . . ?
C8 C7 C12 117.93(12) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 C7 121.68(14) . . ?
C9 C8 H8 119.2 . . ?
C8 C9 H9 120.5 . . ?
C10 C9 C8 119.02(13) . . ?
C10 C9 H9 120.5 . . ?
C9 C10 H10 119.0 . . ?
C9 C10 C11 122.04(13) . . ?
C11 C10 H10 119.0 . . ?
C6 C11 C15 123.62(12) . . ?
C10 C11 C6 118.76(13) . . ?
C10 C11 C15 117.62(12) . . ?
C7 C12 H12 107.7 . . ?
C7 C12 C13 112.94(13) . . ?
C7 C12 C14 109.63(12) . . ?
C13 C12 H12 107.7 . . ?
C14 C12 H12 107.7 . . ?
C14 C12 C13 110.85(14) . . ?
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 108.4 . . ?
C11 C15 C16 111.49(13) . . ?
C11 C15 C17 111.48(12) . . ?
C16 C15 H15 108.4 . . ?
C16 C15 C17 108.57(12) . . ?
C17 C15 H15 108.4 . . ?
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 120.29(11) . . ?
C19 C18 C23 120.02(11) . . ?
C23 C18 N2 119.60(11) . . ?
C18 C19 C24 122.68(11) . . ?
C20 C19 C18 119.32(12) . . ?
C20 C19 C24 117.93(12) . . ?
C19 C20 H20 119.5 . . ?
C21 C20 C19 121.04(13) . . ?
C21 C20 H20 119.5 . . ?
C20 C21 H21 120.2 . . ?
C20 C21 C22 119.51(13) . . ?
C22 C21 H21 120.2 . . ?
C21 C22 H22 119.0 . . ?
C21 C22 C23 121.96(13) . . ?
C23 C22 H22 119.0 . . ?
C18 C23 C27 122.98(12) . . ?
C22 C23 C18 118.15(13) . . ?
C22 C23 C27 118.87(12) . . ?
C19 C24 H24 107.8 . . ?
C19 C24 C25 112.52(13) . . ?
C19 C24 C26 110.88(12) . . ?
C25 C24 H24 107.8 . . ?
C25 C24 C26 109.73(12) . . ?
C26 C24 H24 107.8 . . ?
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 108.0 . . ?
C23 C27 C28 112.41(13) . . ?
C23 C27 C29 111.62(13) . . ?
C28 C27 H27 108.0 . . ?
C29 C27 H27 108.0 . . ?
C29 C27 C28 108.70(13) . . ?
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 101.34(9) . . ?
O1 C30 C32 111.40(10) . . ?
O1 C30 C33 107.16(9) . . ?
C32 C30 C31 114.01(10) . . ?
C32 C30 C33 109.99(11) . . ?
C33 C30 C31 112.47(10) . . ?
O2 C31 C30 102.59(9) . . ?
O2 C31 C34 107.81(11) . . ?
O2 C31 C35 109.15(10) . . ?
C34 C31 C30 113.33(11) . . ?
C35 C31 C30 113.86(11) . . ?
C35 C31 C34 109.66(10) . . ?
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 100.30(9) . . ?
O3 C36 C38 107.54(11) . . ?
O3 C36 C39 108.80(11) . . ?
C38 C36 C37 113.08(12) . . ?
C39 C36 C37 115.69(12) . . ?
C39 C36 C38 110.57(13) . . ?
O4 C37 C36 102.22(10) . . ?
O4 C37 C40 109.63(11) . . ?
O4 C37 C41 108.07(11) . . ?
C40 C37 C36 113.57(11) . . ?
C40 C37 C41 110.00(12) . . ?
C41 C37 C36 112.93(12) . . ?
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 . . ?
N3 C42 B1 115.40(10) . . ?
B2 C42 N3 117.63(10) . . ?
B2 C42 B1 126.84(11) . . ?
N3 C43 H43 107.0 . . ?
N3 C43 C44 112.21(10) . . ?
N3 C43 C48 113.45(10) . . ?
C44 C43 H43 107.0 . . ?
C44 C43 C48 109.89(10) . . ?
C48 C43 H43 107.0 . . ?
C43 C44 H44A 109.2 . . ?
C43 C44 H44B 109.2 . . ?
C43 C44 C45 111.84(10) . . ?
H44A C44 H44B 107.9 . . ?
C45 C44 H44A 109.2 . . ?
C45 C44 H44B 109.2 . . ?
C44 C45 H45A 109.5 . . ?
C44 C45 H45B 109.5 . . ?
H45A C45 H45B 108.0 . . ?
C46 C45 C44 110.93(11) . . ?
C46 C45 H45A 109.5 . . ?
C46 C45 H45B 109.5 . . ?
C45 C46 H46A 109.4 . . ?
C45 C46 H46B 109.4 . . ?
C45 C46 C47 111.24(11) . . ?
H46A C46 H46B 108.0 . . ?
C47 C46 H46A 109.4 . . ?
C47 C46 H46B 109.4 . . ?
C46 C47 H47A 109.3 . . ?
C46 C47 H47B 109.3 . . ?
C46 C47 C48 111.66(11) . . ?
H47A C47 H47B 107.9 . . ?
C48 C47 H47A 109.3 . . ?
C48 C47 H47B 109.3 . . ?
C43 C48 C47 110.66(10) . . ?
C43 C48 H48A 109.5 . . ?
C43 C48 H48B 109.5 . . ?
C47 C48 H48A 109.5 . . ?
C47 C48 H48B 109.5 . . ?
H48A C48 H48B 108.1 . . ?
O5 C49 C50 101.89(11) . . ?
O5 C49 C51 108.91(12) . . ?
O5 C49 C52 107.14(12) . . ?
C51 C49 C50 114.84(14) . . ?
C52 C49 C50 113.24(13) . . ?
C52 C49 C51 110.17(14) . . ?
O6 C50 C49 101.61(10) . . ?
O6 C50 C53 106.89(12) . . ?
O6 C50 C54 109.16(12) . . ?
C53 C50 C49 112.84(13) . . ?
C54 C50 C49 115.28(14) . . ?
C54 C50 C53 110.33(13) . . ?
C49 C51 H51A 109.5 . . ?
C49 C51 H51B 109.5 . . ?
C49 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C49 C52 H52A 109.5 . . ?
C49 C52 H52B 109.5 . . ?
C49 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
C50 C53 H53A 109.5 . . ?
C50 C53 H53B 109.5 . . ?
C50 C53 H53C 109.5 . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C50 C54 H54A 109.5 . . ?
C50 C54 H54B 109.5 . . ?
C50 C54 H54C 109.5 . . ?
H54A C54 H54B 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
O1 B1 C42 125.79(11) . . ?
O2 B1 O1 108.48(10) . . ?
O2 B1 C42 125.73(11) . . ?
O3 B2 C42 122.44(11) . . ?
O4 B2 O3 107.93(10) . . ?
O4 B2 C42 129.63(11) . . ?
O5 B3 O6 111.42(11) . . ?
O5 B3 N3 123.26(12) . . ?
N3 B3 O6 125.32(12) . . ?
C56 C55 H55 120.6 . . ?
C60 C55 H55 120.6 . . ?
C60 C55 C56 118.9(2) . . ?
C55 C56 H56 119.8 . . ?
C57 C56 C55 120.4(2) . . ?
C57 C56 H56 119.8 . . ?
C56 C57 H57 119.9 . . ?
C56 C57 C58 120.3(2) . . ?
C58 C57 H57 119.9 . . ?
C57 C58 H58 120.4 . . ?
C59 C58 C57 119.3(2) . . ?
C59 C58 H58 120.4 . . ?
C58 C59 H59 120.3 . . ?
C58 C59 C60 119.4(2) . . ?
C60 C59 H59 120.3 . . ?
C55 C60 H60 119.1 . . ?
C59 C60 C55 121.8(2) . . ?
C59 C60 H60 119.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mg1 O1 C30 C31 -168.94(8) . . . . ?
Mg1 O1 C30 C32 -47.32(14) . . . . ?
Mg1 O1 C30 C33 73.03(12) . . . . ?
Mg1 O1 B1 O2 -175.30(7) . . . . ?
Mg1 O1 B1 C42 4.37(16) . . . . ?
Mg1 O3 C36 C37 -148.06(8) . . . . ?
Mg1 O3 C36 C38 93.56(12) . . . . ?
Mg1 O3 C36 C39 -26.24(16) . . . . ?
Mg1 O3 B2 O4 165.18(7) . . . . ?
Mg1 O3 B2 C42 -14.88(16) . . . . ?
Mg1 N1 C2 C1 150.75(9) . . . . ?
Mg1 N1 C2 C3 -26.58(14) . . . . ?
Mg1 N1 C6 C7 -56.35(16) . . . . ?
Mg1 N1 C6 C11 119.07(12) . . . . ?
Mg1 N2 C4 C3 23.71(14) . . . . ?
Mg1 N2 C4 C5 -153.82(9) . . . . ?
Mg1 N2 C18 C19 69.39(15) . . . . ?
Mg1 N2 C18 C23 -107.16(12) . . . . ?
O1 C30 C31 O2 -34.27(11) . . . . ?
O1 C30 C31 C34 81.69(12) . . . . ?
O1 C30 C31 C35 -152.06(10) . . . . ?
O3 C36 C37 O4 -37.30(12) . . . . ?
O3 C36 C37 C40 -155.30(11) . . . . ?
O3 C36 C37 C41 78.57(13) . . . . ?
O5 C49 C50 O6 35.20(13) . . . . ?
O5 C49 C50 C53 -78.90(14) . . . . ?
O5 C49 C50 C54 153.08(12) . . . . ?
N1 C2 C3 C4 -14.8(2) . . . . ?
N1 C6 C7 C8 174.20(12) . . . . ?
N1 C6 C7 C12 -8.90(19) . . . . ?
N1 C6 C11 C10 -173.77(11) . . . . ?
N1 C6 C11 C15 6.20(19) . . . . ?
N2 C18 C19 C20 -175.65(12) . . . . ?
N2 C18 C19 C24 7.67(19) . . . . ?
N2 C18 C23 C22 176.69(13) . . . . ?
N2 C18 C23 C27 -4.5(2) . . . . ?
N3 C42 B1 O1 179.13(10) . . . . ?
N3 C42 B1 O2 -1.26(18) . . . . ?
N3 C42 B2 O3 -173.72(10) . . . . ?
N3 C42 B2 O4 6.21(19) . . . . ?
N3 C43 C44 C45 175.64(10) . . . . ?
N3 C43 C48 C47 -176.52(10) . . . . ?
C1 C2 C3 C4 167.78(12) . . . . ?
C2 N1 C6 C7 113.07(13) . . . . ?
C2 N1 C6 C11 -71.52(15) . . . . ?
C2 C3 C4 N2 16.4(2) . . . . ?
C2 C3 C4 C5 -165.89(12) . . . . ?
C4 N2 C18 C19 -97.44(14) . . . . ?
C4 N2 C18 C23 86.01(15) . . . . ?
C6 N1 C2 C1 -20.70(17) . . . . ?
C6 N1 C2 C3 161.98(11) . . . . ?
C6 C7 C8 C9 -0.2(2) . . . . ?
C6 C7 C12 C13 128.79(15) . . . . ?
C6 C7 C12 C14 -107.07(15) . . . . ?
C6 C11 C15 C16 -119.09(14) . . . . ?
C6 C11 C15 C17 119.40(14) . . . . ?
C7 C6 C11 C10 1.70(19) . . . . ?
C7 C6 C11 C15 -178.33(12) . . . . ?
C7 C8 C9 C10 1.1(2) . . . . ?
C8 C7 C12 C13 -54.29(18) . . . . ?
C8 C7 C12 C14 69.86(18) . . . . ?
C8 C9 C10 C11 -0.7(2) . . . . ?
C9 C10 C11 C6 -0.8(2) . . . . ?
C9 C10 C11 C15 179.26(13) . . . . ?
C10 C11 C15 C16 60.88(16) . . . . ?
C10 C11 C15 C17 -60.63(16) . . . . ?
C11 C6 C7 C8 -1.23(19) . . . . ?
C11 C6 C7 C12 175.66(12) . . . . ?
C12 C7 C8 C9 -177.25(13) . . . . ?
C18 N2 C4 C3 -167.15(11) . . . . ?
C18 N2 C4 C5 15.32(17) . . . . ?
C18 C19 C20 C21 -1.4(2) . . . . ?
C18 C19 C24 C25 -126.53(14) . . . . ?
C18 C19 C24 C26 110.15(15) . . . . ?
C18 C23 C27 C28 144.96(14) . . . . ?
C18 C23 C27 C29 -92.58(17) . . . . ?
C19 C18 C23 C22 0.1(2) . . . . ?
C19 C18 C23 C27 178.92(13) . . . . ?
C19 C20 C21 C22 0.8(3) . . . . ?
C20 C19 C24 C25 56.74(18) . . . . ?
C20 C19 C24 C26 -66.58(17) . . . . ?
C20 C21 C22 C23 0.3(3) . . . . ?
C21 C22 C23 C18 -0.7(2) . . . . ?
C21 C22 C23 C27 -179.59(15) . . . . ?
C22 C23 C27 C28 -36.2(2) . . . . ?
C22 C23 C27 C29 86.20(18) . . . . ?
C23 C18 C19 C20 0.9(2) . . . . ?
C23 C18 C19 C24 -175.79(13) . . . . ?
C24 C19 C20 C21 175.49(15) . . . . ?
C30 O1 B1 O2 -7.82(13) . . . . ?
C30 O1 B1 C42 171.84(12) . . . . ?
C31 O2 B1 O1 -15.63(13) . . . . ?
C31 O2 B1 C42 164.70(12) . . . . ?
C32 C30 C31 O2 -154.05(10) . . . . ?
C32 C30 C31 C34 -38.09(15) . . . . ?
C32 C30 C31 C35 88.16(14) . . . . ?
C33 C30 C31 O2 79.84(12) . . . . ?
C33 C30 C31 C34 -164.20(11) . . . . ?
C33 C30 C31 C35 -37.95(14) . . . . ?
C36 O3 B2 O4 -14.57(13) . . . . ?
C36 O3 B2 C42 165.37(12) . . . . ?
C37 O4 B2 O3 -10.87(13) . . . . ?
C37 O4 B2 C42 169.20(13) . . . . ?
C38 C36 C37 O4 76.93(13) . . . . ?
C38 C36 C37 C40 -41.07(15) . . . . ?
C38 C36 C37 C41 -167.20(12) . . . . ?
C39 C36 C37 O4 -154.10(11) . . . . ?
C39 C36 C37 C40 87.90(15) . . . . ?
C39 C36 C37 C41 -38.23(16) . . . . ?
C42 N3 C43 C44 -85.80(12) . . . . ?
C42 N3 C43 C48 148.91(10) . . . . ?
C42 N3 B3 O5 -12.76(18) . . . . ?
C42 N3 B3 O6 166.94(12) . . . . ?
C43 N3 C42 B1 98.40(12) . . . . ?
C43 N3 C42 B2 -85.51(13) . . . . ?
C43 N3 B3 O5 -173.94(11) . . . . ?
C43 N3 B3 O6 5.8(2) . . . . ?
C43 C44 C45 C46 55.86(15) . . . . ?
C44 C43 C48 C47 56.96(13) . . . . ?
C44 C45 C46 C47 -54.07(15) . . . . ?
C45 C46 C47 C48 54.99(15) . . . . ?
C46 C47 C48 C43 -56.54(14) . . . . ?
C48 C43 C44 C45 -57.15(14) . . . . ?
C49 O5 B3 O6 10.13(15) . . . . ?
C49 O5 B3 N3 -170.13(13) . . . . ?
C50 O6 B3 O5 13.78(15) . . . . ?
C50 O6 B3 N3 -165.95(13) . . . . ?
C51 C49 C50 O6 152.74(12) . . . . ?
C51 C49 C50 C53 38.63(17) . . . . ?
C51 C49 C50 C54 -89.38(16) . . . . ?
C52 C49 C50 O6 -79.51(14) . . . . ?
C52 C49 C50 C53 166.38(13) . . . . ?
C52 C49 C50 C54 38.37(17) . . . . ?
B1 O1 C30 C31 25.70(11) . . . . ?
B1 O1 C30 C32 147.32(10) . . . . ?
B1 O1 C30 C33 -92.32(11) . . . . ?
B1 O2 C31 C30 31.45(13) . . . . ?
B1 O2 C31 C34 -88.42(12) . . . . ?
B1 O2 C31 C35 152.53(11) . . . . ?
B1 C42 B2 O3 1.9(2) . . . . ?
B1 C42 B2 O4 -178.21(12) . . . . ?
B2 O3 C36 C37 31.67(12) . . . . ?
B2 O3 C36 C38 -86.71(12) . . . . ?
B2 O3 C36 C39 153.49(12) . . . . ?
B2 O4 C37 C36 30.48(13) . . . . ?
B2 O4 C37 C40 151.24(12) . . . . ?
B2 O4 C37 C41 -88.87(13) . . . . ?
B2 C42 B1 O1 3.5(2) . . . . ?
B2 C42 B1 O2 -176.93(12) . . . . ?
B3 O5 C49 C50 -27.86(14) . . . . ?
B3 O5 C49 C51 -149.58(13) . . . . ?
B3 O5 C49 C52 91.28(14) . . . . ?
B3 O6 C50 C49 -29.81(14) . . . . ?
B3 O6 C50 C53 88.64(14) . . . . ?
B3 O6 C50 C54 -152.02(13) . . . . ?
B3 N3 C42 B1 -64.41(15) . . . . ?
B3 N3 C42 B2 111.68(13) . . . . ?
B3 N3 C43 C44 75.73(15) . . . . ?
B3 N3 C43 C48 -49.56(15) . . . . ?
C55 C56 C57 C58 2.6(4) . . . . ?
C56 C55 C60 C59 0.0(4) . . . . ?
C56 C57 C58 C59 -1.7(4) . . . . ?
C57 C58 C59 C60 -0.1(3) . . . . ?
C58 C59 C60 C55 0.9(3) . . . . ?
C60 C55 C56 C57 -1.7(4) . . . . ?

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

data_e24msh02-cpd-8
_database_code_depnum_ccdc_archive 'CCDC 2341390'
loop_
_audit_author_name
_audit_author_address
'Mary Mahon'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2024-03-19 deposited with the CCDC.	2024-04-30 downloaded from the CCDC.
;
_audit_creation_date             2024-01-09
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.08.24 svn.re1ec1418 for OlexSys, GUI svn.r6817)
;
_shelx_SHELXL_version_number     2019/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C50 H82 B3 Mg N3 O6, 0.5(C6 H14)'
_chemical_formula_sum            'C53 H89 B3 Mg N3 O6'
_chemical_formula_weight         921.01
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   11.6016(4)
_cell_length_b                   11.9817(4)
_cell_length_c                   21.7312(6)
_cell_angle_alpha                93.165(3)
_cell_angle_beta                 90.606(2)
_cell_angle_gamma                114.468(3)
_cell_volume                     2743.44(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    16872
_cell_measurement_temperature    149.9(6)
_cell_measurement_theta_max      30.0910
_cell_measurement_theta_min      3.2020
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.080
_exptl_absorpt_correction_T_max  0.999
_exptl_absorpt_correction_T_min  0.998
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Analytical numeric absorption correction using a multifaceted crystal
			model based on expressions derived by R.C. Clark & J.S. Reid.
(Clark, R. C. & Reid, J. S. (1995). Acta Cryst. A51, 887-897)
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    1.115
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1006
_exptl_crystal_size_max          0.419
_exptl_crystal_size_mid          0.358
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0308
_diffrn_reflns_av_unetI/netI     0.0392
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.932
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_limit_l_min       -29
_diffrn_reflns_number            48452
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.932
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         29.575
_diffrn_reflns_theta_min         3.199
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      149.9(6)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 16.1468
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.932
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'New Xcalibur, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Mo) X-ray Source'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                10425
_reflns_number_total             14354
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2019/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT  (Sheldrick, 2015)'
_refine_diff_density_max         0.358
_refine_diff_density_min         -0.234
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     649
_refine_ls_number_reflns         14354
_refine_ls_number_restraints     73
_refine_ls_R_factor_all          0.0791
_refine_ls_R_factor_gt           0.0510
_refine_ls_restrained_S_all      1.019
_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)+(0.0474P)²+1.4667P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1142
_refine_ls_wR_factor_ref         0.1307
_refine_special_details          
;
The asymmetric unit plays host to one molecule of the magnesium complex 
and half of a molecule of hexane. The latter lies proximate to a 
crystallographic inversion centre which serves to generate the remainder. 
The solvent content was modelled to take account of 85:15 disorder with 
the inclusion of appropriate distance and ADP restraints.
;
_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
 C51-C52 \\sim C51A-C52A \\sim C52-C53 \\sim C52A-C53A
 with sigma of 0.005
 C51-C53 \\sim C51A-C53A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C51A \\sim C51 \\sim C52 \\sim C53 \\sim C52A \\sim C53A: within 2A with sigma
of 0.02 and sigma for terminal atoms of 0.01 within 2A
4. Others
 Fixed Sof: C51(0.85) H51A(0.85) H51B(0.85) H51C(0.85) C52(0.85) H52A(0.85)
 H52B(0.85) C53(0.85) H53A(0.85) H53B(0.85) C51A(0.15) H51D(0.15) H51E(0.15)
 H51F(0.15) C52A(0.15) H52C(0.15) H52D(0.15) C53A(0.15) H53C(0.15) H53D(0.15)
5.a Ternary CH refined with riding coordinates:
 C12(H12), C15(H15), C24(H24), C27(H27)
5.b Secondary CH2 refined with riding coordinates:
 C37(H37A,H37B), C39(H39A,H39B), C46(H46A,H46B), C48(H48A,H48B), C52(H52A,
 H52B), C53(H53A,H53B), C52A(H52C,H52D), C53A(H53C,H53D)
5.c Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C20(H20), C21(H21), C22(H22)
5.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), C31(H31A,H31B,H31C), C32(H32A,
 H32B,H32C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C40(H40A,H40B,H40C),
 C41(H41A,H41B,H41C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C45(H45A,H45B,
 H45C), C49(H49A,H49B,H49C), C50(H50A,H50B,H50C), C51(H51A,H51B,H51C),
 C51A(H51D,H51E,H51F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.22145(4) 0.67103(4) 0.24793(2) 0.01759(11) Uani 1 1 d . . . . .
O1 O 0.54906(10) 0.79922(10) 0.21043(5) 0.0300(3) Uani 1 1 d . . . . .
O2 O 0.47741(10) 0.73809(10) 0.11042(5) 0.0276(2) Uani 1 1 d . . . . .
O3 O 0.34580(11) 0.42252(10) 0.25001(5) 0.0272(2) Uani 1 1 d . . . . .
O4 O 0.41941(11) 0.62348(10) 0.30044(5) 0.0284(2) Uani 1 1 d . . . . .
O5 O 0.08761(9) 0.56538(9) 0.18081(4) 0.0193(2) Uani 1 1 d . . . . .
O6 O 0.05803(10) 0.45688(11) 0.08139(5) 0.0308(3) Uani 1 1 d . . . . .
N1 N 0.20279(11) 0.83520(11) 0.24862(5) 0.0194(2) Uani 1 1 d . . . . .
N2 N 0.12334(11) 0.62033(11) 0.32912(5) 0.0183(2) Uani 1 1 d . . . . .
N3 N 0.25619(11) 0.51670(11) 0.14089(5) 0.0184(2) Uani 1 1 d . . . . .
C1 C 0.06887(16) 0.94991(15) 0.26262(8) 0.0320(4) Uani 1 1 d . . . . .
H1A H 0.141157 1.026272 0.276542 0.048 Uiso 1 1 calc R U . . .
H1B H -0.005459 0.942290 0.286049 0.048 Uiso 1 1 calc R U . . .
H1C H 0.050566 0.951326 0.218614 0.048 Uiso 1 1 calc R U . . .
C2 C 0.10041(14) 0.84121(13) 0.27293(7) 0.0217(3) Uani 1 1 d . . . . .
C3 C 0.01712(14) 0.75273(14) 0.31056(7) 0.0223(3) Uani 1 1 d . . . . .
H3 H -0.0537(16) 0.7673(15) 0.3224(7) 0.022(4) Uiso 1 1 d . . . . .
C4 C 0.03391(13) 0.66023(13) 0.34130(6) 0.0210(3) Uani 1 1 d . . . . .
C5 C -0.05648(16) 0.60965(18) 0.39302(8) 0.0351(4) Uani 1 1 d . . . . .
H5A H -0.053010 0.533676 0.405451 0.053 Uiso 1 1 calc R U . . .
H5B H -0.142935 0.592343 0.378669 0.053 Uiso 1 1 calc R U . . .
H5C H -0.031833 0.670274 0.428349 0.053 Uiso 1 1 calc R U . . .
C6 C 0.28958(14) 0.94373(13) 0.22098(7) 0.0233(3) Uani 1 1 d . . . . .
C7 C 0.39671(15) 1.02490(14) 0.25671(8) 0.0267(3) Uani 1 1 d . . . . .
C8 C 0.47848(16) 1.13284(15) 0.23118(9) 0.0328(4) Uani 1 1 d . . . . .
H8 H 0.551639 1.188105 0.254423 0.039 Uiso 1 1 calc R U . . .
C9 C 0.45508(17) 1.16071(15) 0.17294(9) 0.0353(4) Uani 1 1 d . . . . .
H9 H 0.510136 1.235926 0.156997 0.042 Uiso 1 1 calc R U . . .
C10 C 0.35164(16) 1.07922(15) 0.13788(8) 0.0326(4) Uani 1 1 d . . . . .
H10 H 0.337179 1.098551 0.097517 0.039 Uiso 1 1 calc R U . . .
C11 C 0.26776(15) 0.96903(14) 0.16038(7) 0.0268(3) Uani 1 1 d . . . . .
C12 C 0.41953(15) 0.99858(16) 0.32230(8) 0.0309(4) Uani 1 1 d . . . . .
H12 H 0.383708 0.907282 0.324263 0.037 Uiso 1 1 calc R U . . .
C13 C 0.55983(19) 1.0492(3) 0.34129(11) 0.0599(6) Uani 1 1 d . . . . .
H13A H 0.603597 1.017187 0.311664 0.090 Uiso 1 1 calc R U . . .
H13B H 0.569055 1.023794 0.382481 0.090 Uiso 1 1 calc R U . . .
H13C H 0.596946 1.139119 0.341922 0.090 Uiso 1 1 calc R U . . .
C14 C 0.3497(2) 1.0468(2) 0.36838(9) 0.0498(5) Uani 1 1 d . . . . .
H14A H 0.376882 1.135238 0.364823 0.075 Uiso 1 1 calc R U . . .
H14B H 0.369196 1.032014 0.410328 0.075 Uiso 1 1 calc R U . . .
H14C H 0.258184 1.004169 0.359549 0.075 Uiso 1 1 calc R U . . .
C15 C 0.15850(16) 0.87934(16) 0.11923(8) 0.0329(4) Uani 1 1 d . . . . .
H15 H 0.098135 0.817965 0.146036 0.039 Uiso 1 1 calc R U . . .
C16 C 0.2055(2) 0.80948(19) 0.07240(9) 0.0474(5) Uani 1 1 d . . . . .
H16A H 0.133253 0.748336 0.047978 0.071 Uiso 1 1 calc R U . . .
H16B H 0.249424 0.767975 0.094146 0.071 Uiso 1 1 calc R U . . .
H16C H 0.264162 0.867277 0.045002 0.071 Uiso 1 1 calc R U . . .
C17 C 0.08499(19) 0.9403(2) 0.08589(10) 0.0478(5) Uani 1 1 d . . . . .
H17A H 0.139532 0.995212 0.056173 0.072 Uiso 1 1 calc R U . . .
H17B H 0.058263 0.987902 0.116071 0.072 Uiso 1 1 calc R U . . .
H17C H 0.010153 0.876946 0.064091 0.072 Uiso 1 1 calc R U . . .
C18 C 0.14495(13) 0.54550(14) 0.37366(6) 0.0207(3) Uani 1 1 d . . . . .
C19 C 0.21362(14) 0.60237(15) 0.42910(7) 0.0257(3) Uani 1 1 d . . . . .
C20 C 0.23593(16) 0.52919(17) 0.47118(7) 0.0320(4) Uani 1 1 d . . . . .
H20 H 0.281470 0.566519 0.508807 0.038 Uiso 1 1 calc R U . . .
C21 C 0.19364(16) 0.40436(17) 0.45957(8) 0.0338(4) Uani 1 1 d . . . . .
H21 H 0.211157 0.356405 0.488572 0.041 Uiso 1 1 calc R U . . .
C22 C 0.12545(16) 0.34910(16) 0.40539(8) 0.0303(3) Uani 1 1 d . . . . .
H22 H 0.095745 0.262702 0.397677 0.036 Uiso 1 1 calc R U . . .
C23 C 0.09924(14) 0.41764(14) 0.36168(7) 0.0233(3) Uani 1 1 d . . . . .
C24 C 0.26510(17) 0.74032(16) 0.44494(8) 0.0334(4) Uani 1 1 d . . . . .
H24 H 0.235960 0.778071 0.411643 0.040 Uiso 1 1 calc R U . . .
C25 C 0.40933(19) 0.79920(19) 0.44857(11) 0.0502(5) Uani 1 1 d . . . . .
H25A H 0.439675 0.760527 0.479676 0.075 Uiso 1 1 calc R U . . .
H25B H 0.439497 0.887233 0.460037 0.075 Uiso 1 1 calc R U . . .
H25C H 0.441668 0.787765 0.408333 0.075 Uiso 1 1 calc R U . . .
C26 C 0.2152(3) 0.7684(3) 0.50651(11) 0.0667(7) Uani 1 1 d . . . . .
H26A H 0.122715 0.724218 0.505908 0.100 Uiso 1 1 calc R U . . .
H26B H 0.238861 0.856957 0.512423 0.100 Uiso 1 1 calc R U . . .
H26C H 0.252286 0.741962 0.540416 0.100 Uiso 1 1 calc R U . . .
C27 C 0.01414(15) 0.35080(14) 0.30552(7) 0.0264(3) Uani 1 1 d . . . . .
H27 H 0.024818 0.412273 0.274281 0.032 Uiso 1 1 calc R U . . .
C28 C -0.12441(18) 0.2964(2) 0.32360(10) 0.0555(6) Uani 1 1 d . . . . .
H28A H -0.135239 0.242029 0.357217 0.083 Uiso 1 1 calc R U . . .
H28B H -0.178435 0.249356 0.287929 0.083 Uiso 1 1 calc R U . . .
H28C H -0.148384 0.362941 0.337264 0.083 Uiso 1 1 calc R U . . .
C29 C 0.04397(19) 0.24866(18) 0.27535(9) 0.0418(4) Uani 1 1 d . . . . .
H29A H 0.132353 0.282686 0.263075 0.063 Uiso 1 1 calc R U . . .
H29B H -0.012133 0.211845 0.238838 0.063 Uiso 1 1 calc R U . . .
H29C H 0.030889 0.185651 0.304711 0.063 Uiso 1 1 calc R U . . .
C30 C 0.65798(15) 0.85837(15) 0.17271(8) 0.0324(4) Uani 1 1 d . . . . .
C31 C 0.73436(18) 0.98913(17) 0.19897(10) 0.0451(5) Uani 1 1 d . . . . .
H31A H 0.679284 1.032786 0.202145 0.068 Uiso 1 1 calc R U . . .
H31B H 0.803718 1.031375 0.171708 0.068 Uiso 1 1 calc R U . . .
H31C H 0.769372 0.987631 0.239996 0.068 Uiso 1 1 calc R U . . .
C32 C 0.73838(17) 0.78511(19) 0.17665(11) 0.0450(5) Uani 1 1 d . . . . .
H32A H 0.760671 0.782008 0.219948 0.068 Uiso 1 1 calc R U . . .
H32B H 0.815921 0.824916 0.153934 0.068 Uiso 1 1 calc R U . . .
H32C H 0.690127 0.701385 0.158583 0.068 Uiso 1 1 calc R U . . .
C33 C 0.59572(16) 0.84740(15) 0.10764(8) 0.0312(4) Uani 1 1 d . . . . .
C34 C 0.56105(19) 0.95315(17) 0.09579(10) 0.0439(5) Uani 1 1 d . . . . .
H34A H 0.507932 0.933478 0.057910 0.066 Uiso 1 1 calc R U . . .
H34B H 0.638439 1.027640 0.091226 0.066 Uiso 1 1 calc R U . . .
H34C H 0.514309 0.966827 0.130561 0.066 Uiso 1 1 calc R U . . .
C35 C 0.6695(2) 0.82604(19) 0.05434(10) 0.0475(5) Uani 1 1 d . . . . .
H35A H 0.683459 0.751976 0.060175 0.071 Uiso 1 1 calc R U . . .
H35B H 0.751455 0.896930 0.052964 0.071 Uiso 1 1 calc R U . . .
H35C H 0.621272 0.815433 0.015527 0.071 Uiso 1 1 calc R U . . .
C36 C 0.33994(13) 0.60072(13) 0.19212(6) 0.0179(3) Uani 1 1 d . . . . .
C37 C 0.38879(16) 0.38000(16) 0.30186(7) 0.0297(3) Uani 1 1 d . . . . .
H37A H 0.406676 0.308716 0.288250 0.036 Uiso 1 1 calc R U . . .
H37B H 0.321258 0.352455 0.332259 0.036 Uiso 1 1 calc R U . . .
C38 C 0.50768(16) 0.48047(17) 0.33222(8) 0.0324(4) Uani 1 1 d . . . . .
C39 C 0.47481(17) 0.58735(17) 0.35053(7) 0.0341(4) Uani 1 1 d . . . . .
H39A H 0.414781 0.564172 0.384495 0.041 Uiso 1 1 calc R U . . .
H39B H 0.552708 0.658308 0.366159 0.041 Uiso 1 1 calc R U . . .
C40 C 0.5440(2) 0.4348(2) 0.39098(9) 0.0492(5) Uani 1 1 d . . . . .
H40A H 0.471090 0.404641 0.417586 0.074 Uiso 1 1 calc R U . . .
H40B H 0.614783 0.502540 0.413060 0.074 Uiso 1 1 calc R U . . .
H40C H 0.569252 0.367948 0.379747 0.074 Uiso 1 1 calc R U . . .
C41 C 0.61708(17) 0.5179(2) 0.28802(9) 0.0440(5) Uani 1 1 d . . . . .
H41A H 0.638392 0.447917 0.278423 0.066 Uiso 1 1 calc R U . . .
H41B H 0.691155 0.586455 0.307390 0.066 Uiso 1 1 calc R U . . .
H41C H 0.591817 0.543180 0.249896 0.066 Uiso 1 1 calc R U . . .
C42 C 0.30194(14) 0.44303(14) 0.09661(7) 0.0219(3) Uani 1 1 d . . . . .
C43 C 0.43551(14) 0.45652(15) 0.11350(7) 0.0255(3) Uani 1 1 d . . . . .
H43A H 0.495567 0.542525 0.111446 0.038 Uiso 1 1 calc R U . . .
H43B H 0.459048 0.404636 0.084454 0.038 Uiso 1 1 calc R U . . .
H43C H 0.437551 0.431034 0.155433 0.038 Uiso 1 1 calc R U . . .
C44 C 0.21228(16) 0.30668(15) 0.09882(8) 0.0316(4) Uani 1 1 d . . . . .
H44A H 0.214365 0.280755 0.140655 0.047 Uiso 1 1 calc R U . . .
H44B H 0.239437 0.257517 0.069818 0.047 Uiso 1 1 calc R U . . .
H44C H 0.125791 0.294685 0.087407 0.047 Uiso 1 1 calc R U . . .
C45 C 0.30435(16) 0.48484(17) 0.03092(7) 0.0300(3) Uani 1 1 d . . . . .
H45A H 0.217734 0.466124 0.016258 0.045 Uiso 1 1 calc R U . . .
H45B H 0.341105 0.441517 0.003526 0.045 Uiso 1 1 calc R U . . .
H45C H 0.355767 0.573576 0.031065 0.045 Uiso 1 1 calc R U . . .
C46 C -0.04172(13) 0.55381(14) 0.17865(7) 0.0233(3) Uani 1 1 d . . . . .
H46A H -0.041576 0.632826 0.167414 0.028 Uiso 1 1 calc R U . . .
H46B H -0.076237 0.537735 0.220308 0.028 Uiso 1 1 calc R U . . .
C47 C -0.12825(14) 0.45231(14) 0.13317(7) 0.0234(3) Uani 1 1 d . . . . .
C48 C -0.05931(14) 0.46702(17) 0.07314(7) 0.0286(3) Uani 1 1 d . . . . .
H48A H -0.113441 0.403043 0.041808 0.034 Uiso 1 1 calc R U . . .
H48B H -0.043105 0.548295 0.057810 0.034 Uiso 1 1 calc R U . . .
C49 C -0.15988(18) 0.32510(16) 0.15581(9) 0.0412(4) Uani 1 1 d . . . . .
H49A H -0.081353 0.315010 0.163162 0.062 Uiso 1 1 calc R U . . .
H49B H -0.213347 0.262310 0.124552 0.062 Uiso 1 1 calc R U . . .
H49C H -0.205272 0.316200 0.194288 0.062 Uiso 1 1 calc R U . . .
C50 C -0.25000(14) 0.47026(17) 0.12326(8) 0.0302(4) Uani 1 1 d . . . . .
H50A H -0.291401 0.466240 0.162669 0.045 Uiso 1 1 calc R U . . .
H50B H -0.307205 0.405408 0.093906 0.045 Uiso 1 1 calc R U . . .
H50C H -0.229417 0.550627 0.106874 0.045 Uiso 1 1 calc R U . . .
B1 B 0.45259(16) 0.71390(15) 0.17167(8) 0.0216(3) Uani 1 1 d . . . . .
B2 B 0.36943(15) 0.54481(15) 0.24853(7) 0.0201(3) Uani 1 1 d . . . . .
B3 B 0.13479(15) 0.51180(15) 0.13280(7) 0.0200(3) Uani 1 1 d . . . . .
C51 C 0.7751(3) 0.8755(3) 0.39953(19) 0.0753(10) Uani 0.85 1 d D U P A 1
H51A H 0.756117 0.895828 0.358658 0.113 Uiso 0.85 1 calc R U P A 1
H51B H 0.709279 0.874180 0.427759 0.113 Uiso 0.85 1 calc R U P A 1
H51C H 0.777407 0.794588 0.396456 0.113 Uiso 0.85 1 calc R U P A 1
C52 C 0.9017(3) 0.9708(3) 0.42365(12) 0.0612(7) Uani 0.85 1 d D U P A 1
H52A H 0.968155 0.968817 0.395937 0.073 Uiso 0.85 1 calc R U P A 1
H52B H 0.901266 1.053117 0.422835 0.073 Uiso 0.85 1 calc R U P A 1
C53 C 0.9347(3) 0.9520(3) 0.48811(14) 0.0572(8) Uani 0.85 1 d D U P A 1
H53A H 0.933635 0.869052 0.489152 0.069 Uiso 0.85 1 calc R U P A 1
H53B H 0.869380 0.955742 0.516021 0.069 Uiso 0.85 1 calc R U P A 1
C51A C 0.796(2) 0.941(2) 0.3916(8) 0.073(3) Uani 0.15 1 d D U P B 2
H51D H 0.824256 1.029728 0.388690 0.110 Uiso 0.15 1 calc R U P B 2
H51E H 0.703538 0.900145 0.384932 0.110 Uiso 0.15 1 calc R U P B 2
H51F H 0.836295 0.909203 0.360088 0.110 Uiso 0.15 1 calc R U P B 2
C52A C 0.8314(17) 0.9162(17) 0.4545(8) 0.082(4) Uani 0.15 1 d D U P B 2
H52C H 0.820255 0.829694 0.454495 0.098 Uiso 0.15 1 calc R U P B 2
H52D H 0.774426 0.928360 0.485175 0.098 Uiso 0.15 1 calc R U P B 2
C53A C 0.9668(19) 1.000(2) 0.4729(11) 0.089(6) Uani 0.15 1 d D U P B 2
H53C H 1.018004 0.990078 0.438623 0.107 Uiso 0.15 1 calc R U P B 2
H53D H 0.972096 1.084627 0.471770 0.107 Uiso 0.15 1 calc R U P B 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 O5 2.0642(11) . ?
Mg1 N1 2.0654(13) . ?
Mg1 N2 2.0894(12) . ?
Mg1 C36 2.2254(14) . ?
O1 C30 1.4543(19) . ?
O1 B1 1.394(2) . ?
O2 C33 1.4575(19) . ?
O2 B1 1.386(2) . ?
O3 C37 1.4283(18) . ?
O3 B2 1.377(2) . ?
O4 C39 1.4328(19) . ?
O4 B2 1.3831(19) . ?
O5 C46 1.4485(16) . ?
O5 B3 1.4245(18) . ?
O6 C48 1.4264(18) . ?
O6 B3 1.3736(19) . ?
N1 C2 1.3323(18) . ?
N1 C6 1.4423(18) . ?
N2 C4 1.3334(18) . ?
N2 C18 1.4424(18) . ?
N3 C36 1.4966(17) . ?
N3 C42 1.5139(17) . ?
N3 B3 1.394(2) . ?
C1 H1A 0.9800 . ?
C1 H1B 0.9800 . ?
C1 H1C 0.9800 . ?
C1 C2 1.518(2) . ?
C2 C3 1.411(2) . ?
C3 H3 0.943(17) . ?
C3 C4 1.404(2) . ?
C4 C5 1.518(2) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C7 1.410(2) . ?
C6 C11 1.411(2) . ?
C7 C8 1.398(2) . ?
C7 C12 1.520(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.379(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.379(3) . ?
C10 H10 0.9500 . ?
C10 C11 1.395(2) . ?
C11 C15 1.518(2) . ?
C12 H12 1.0000 . ?
C12 C13 1.526(3) . ?
C12 C14 1.528(3) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15 1.0000 . ?
C15 C16 1.527(3) . ?
C15 C17 1.532(3) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 C19 1.411(2) . ?
C18 C23 1.406(2) . ?
C19 C20 1.394(2) . ?
C19 C24 1.524(2) . ?
C20 H20 0.9500 . ?
C20 C21 1.375(3) . ?
C21 H21 0.9500 . ?
C21 C22 1.382(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.399(2) . ?
C23 C27 1.522(2) . ?
C24 H24 1.0000 . ?
C24 C25 1.522(3) . ?
C24 C26 1.538(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27 1.0000 . ?
C27 C28 1.529(2) . ?
C27 C29 1.521(2) . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 C31 1.519(2) . ?
C30 C32 1.527(3) . ?
C30 C33 1.555(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 C34 1.513(2) . ?
C33 C35 1.520(2) . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 B1 1.535(2) . ?
C36 B2 1.530(2) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.518(2) . ?
C38 C39 1.515(3) . ?
C38 C40 1.538(2) . ?
C38 C41 1.529(2) . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.529(2) . ?
C42 C44 1.535(2) . ?
C42 C45 1.535(2) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C47 1.516(2) . ?
C47 C48 1.518(2) . ?
C47 C49 1.524(2) . ?
C47 C50 1.529(2) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C51 C52 1.505(3) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C52 C53 1.501(3) . ?
C53 C53 1.535(6) 2_776 ?
C53 H53A 0.9900 . ?
C53 H53B 0.9900 . ?
C51A H51D 0.9800 . ?
C51A H51E 0.9800 . ?
C51A H51F 0.9800 . ?
C51A C52A 1.506(5) . ?
C52A H52C 0.9900 . ?
C52A H52D 0.9900 . ?
C52A C53A 1.506(5) . ?
C53A C53A 1.40(4) 2_776 ?
C53A H53C 0.9900 . ?
C53A H53D 0.9900 . ?

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
O5 Mg1 N1 101.75(5) . . ?
O5 Mg1 N2 102.57(5) . . ?
O5 Mg1 C36 80.87(5) . . ?
N1 Mg1 N2 93.13(5) . . ?
N1 Mg1 C36 131.39(5) . . ?
N2 Mg1 C36 134.22(5) . . ?
B1 O1 C30 107.11(12) . . ?
B1 O2 C33 108.81(12) . . ?
B2 O3 C37 120.09(12) . . ?
B2 O4 C39 120.36(13) . . ?
C46 O5 Mg1 123.71(8) . . ?
B3 O5 Mg1 114.62(9) . . ?
B3 O5 C46 121.46(11) . . ?
B3 O6 C48 120.34(12) . . ?
C2 N1 Mg1 118.78(10) . . ?
C2 N1 C6 116.55(12) . . ?
C6 N1 Mg1 124.55(9) . . ?
C4 N2 Mg1 117.97(10) . . ?
C4 N2 C18 116.90(12) . . ?
C18 N2 Mg1 125.14(9) . . ?
C36 N3 C42 121.95(11) . . ?
B3 N3 C36 118.04(11) . . ?
B3 N3 C42 119.95(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 120.40(13) . . ?
N1 C2 C3 124.11(13) . . ?
C3 C2 C1 115.47(13) . . ?
C2 C3 H3 114.2(10) . . ?
C4 C3 C2 129.87(13) . . ?
C4 C3 H3 115.0(10) . . ?
N2 C4 C3 124.67(13) . . ?
N2 C4 C5 120.83(14) . . ?
C3 C4 C5 114.46(13) . . ?
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 117.87(14) . . ?
C7 C6 C11 120.83(14) . . ?
C11 C6 N1 121.30(13) . . ?
C6 C7 C12 120.90(14) . . ?
C8 C7 C6 118.21(15) . . ?
C8 C7 C12 120.84(15) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 C7 121.34(16) . . ?
C9 C8 H8 119.3 . . ?
C8 C9 H9 120.1 . . ?
C8 C9 C10 119.89(15) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 H10 119.3 . . ?
C9 C10 C11 121.44(16) . . ?
C11 C10 H10 119.3 . . ?
C6 C11 C15 122.05(14) . . ?
C10 C11 C6 118.21(15) . . ?
C10 C11 C15 119.73(15) . . ?
C7 C12 H12 107.4 . . ?
C7 C12 C13 113.04(15) . . ?
C7 C12 C14 111.26(15) . . ?
C13 C12 H12 107.4 . . ?
C13 C12 C14 110.11(16) . . ?
C14 C12 H12 107.4 . . ?
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 107.6 . . ?
C11 C15 C16 110.49(15) . . ?
C11 C15 C17 113.39(15) . . ?
C16 C15 H15 107.6 . . ?
C16 C15 C17 109.95(16) . . ?
C17 C15 H15 107.6 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
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 119.18(13) . . ?
C23 C18 N2 120.39(13) . . ?
C23 C18 C19 120.43(14) . . ?
C18 C19 C24 122.95(14) . . ?
C20 C19 C18 118.54(15) . . ?
C20 C19 C24 118.51(14) . . ?
C19 C20 H20 119.2 . . ?
C21 C20 C19 121.62(15) . . ?
C21 C20 H20 119.2 . . ?
C20 C21 H21 120.2 . . ?
C20 C21 C22 119.51(15) . . ?
C22 C21 H21 120.2 . . ?
C21 C22 H22 119.3 . . ?
C21 C22 C23 121.42(16) . . ?
C23 C22 H22 119.3 . . ?
C18 C23 C27 122.25(13) . . ?
C22 C23 C18 118.46(14) . . ?
C22 C23 C27 119.12(14) . . ?
C19 C24 H24 108.3 . . ?
C19 C24 C26 111.24(17) . . ?
C25 C24 C19 111.38(15) . . ?
C25 C24 H24 108.3 . . ?
C25 C24 C26 109.10(17) . . ?
C26 C24 H24 108.3 . . ?
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 108.1 . . ?
C23 C27 C28 109.75(14) . . ?
C28 C27 H27 108.1 . . ?
C29 C27 C23 113.93(14) . . ?
C29 C27 H27 108.1 . . ?
C29 C27 C28 108.74(16) . . ?
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 109.33(14) . . ?
O1 C30 C32 106.64(14) . . ?
O1 C30 C33 102.67(12) . . ?
C31 C30 C32 109.37(16) . . ?
C31 C30 C33 114.83(15) . . ?
C32 C30 C33 113.43(15) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
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 . . ?
O2 C33 C30 102.48(12) . . ?
O2 C33 C34 107.06(14) . . ?
O2 C33 C35 108.19(14) . . ?
C34 C33 C30 113.40(15) . . ?
C34 C33 C35 110.04(15) . . ?
C35 C33 C30 114.99(15) . . ?
C33 C34 H34A 109.5 . . ?
C33 C34 H34B 109.5 . . ?
C33 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33 C35 H35A 109.5 . . ?
C33 C35 H35B 109.5 . . ?
C33 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
N3 C36 Mg1 107.14(8) . . ?
N3 C36 B1 115.26(12) . . ?
N3 C36 B2 118.89(12) . . ?
B1 C36 Mg1 106.51(9) . . ?
B2 C36 Mg1 90.79(9) . . ?
B2 C36 B1 114.12(12) . . ?
O3 C37 H37A 109.4 . . ?
O3 C37 H37B 109.4 . . ?
O3 C37 C38 111.20(13) . . ?
H37A C37 H37B 108.0 . . ?
C38 C37 H37A 109.4 . . ?
C38 C37 H37B 109.4 . . ?
C37 C38 C40 109.53(16) . . ?
C37 C38 C41 110.70(15) . . ?
C39 C38 C37 106.69(13) . . ?
C39 C38 C40 108.48(15) . . ?
C39 C38 C41 111.43(16) . . ?
C41 C38 C40 109.92(15) . . ?
O4 C39 C38 112.80(13) . . ?
O4 C39 H39A 109.0 . . ?
O4 C39 H39B 109.0 . . ?
C38 C39 H39A 109.0 . . ?
C38 C39 H39B 109.0 . . ?
H39A C39 H39B 107.8 . . ?
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 . . ?
N3 C42 C43 112.83(12) . . ?
N3 C42 C44 108.24(12) . . ?
N3 C42 C45 110.44(12) . . ?
C43 C42 C44 107.46(13) . . ?
C43 C42 C45 107.28(12) . . ?
C44 C42 C45 110.55(13) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O5 C46 H46A 108.8 . . ?
O5 C46 H46B 108.8 . . ?
O5 C46 C47 113.64(11) . . ?
H46A C46 H46B 107.7 . . ?
C47 C46 H46A 108.8 . . ?
C47 C46 H46B 108.8 . . ?
C46 C47 C48 106.79(12) . . ?
C46 C47 C49 112.07(13) . . ?
C46 C47 C50 108.28(12) . . ?
C48 C47 C49 110.14(14) . . ?
C48 C47 C50 109.62(13) . . ?
C49 C47 C50 109.86(14) . . ?
O6 C48 C47 111.15(12) . . ?
O6 C48 H48A 109.4 . . ?
O6 C48 H48B 109.4 . . ?
C47 C48 H48A 109.4 . . ?
C47 C48 H48B 109.4 . . ?
H48A C48 H48B 108.0 . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
O1 B1 C36 125.69(14) . . ?
O2 B1 O1 110.73(13) . . ?
O2 B1 C36 123.34(14) . . ?
O3 B2 O4 120.00(14) . . ?
O3 B2 C36 123.49(13) . . ?
O4 B2 C36 116.48(13) . . ?
O6 B3 O5 118.45(13) . . ?
O6 B3 N3 123.45(13) . . ?
N3 B3 O5 118.10(13) . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C52 C51 H51A 109.5 . . ?
C52 C51 H51B 109.5 . . ?
C52 C51 H51C 109.5 . . ?
C51 C52 H52A 108.9 . . ?
C51 C52 H52B 108.9 . . ?
H52A C52 H52B 107.7 . . ?
C53 C52 C51 113.2(3) . . ?
C53 C52 H52A 108.9 . . ?
C53 C52 H52B 108.9 . . ?
C52 C53 C53 112.9(3) . 2_776 ?
C52 C53 H53A 109.0 . . ?
C52 C53 H53B 109.0 . . ?
C53 C53 H53A 109.0 2_776 . ?
C53 C53 H53B 109.0 2_776 . ?
H53A C53 H53B 107.8 . . ?
H51D C51A H51E 109.5 . . ?
H51D C51A H51F 109.5 . . ?
H51E C51A H51F 109.5 . . ?
C52A C51A H51D 109.5 . . ?
C52A C51A H51E 109.5 . . ?
C52A C51A H51F 109.5 . . ?
C51A C52A H52C 109.4 . . ?
C51A C52A H52D 109.4 . . ?
C51A C52A C53A 111.3(11) . . ?
H52C C52A H52D 108.0 . . ?
C53A C52A H52C 109.4 . . ?
C53A C52A H52D 109.4 . . ?
C52A C53A H53C 105.6 . . ?
C52A C53A H53D 105.6 . . ?
C53A C53A C52A 127(2) 2_776 . ?
C53A C53A H53C 105.6 2_776 . ?
C53A C53A H53D 105.6 2_776 . ?
H53C C53A H53D 106.1 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Mg1 O5 C46 C47 -168.40(9) . . . . ?
Mg1 O5 B3 O6 -169.65(11) . . . . ?
Mg1 O5 B3 N3 11.10(17) . . . . ?
Mg1 N1 C2 C1 -167.14(11) . . . . ?
Mg1 N1 C2 C3 14.80(19) . . . . ?
Mg1 N1 C6 C7 -86.61(15) . . . . ?
Mg1 N1 C6 C11 94.07(15) . . . . ?
Mg1 N2 C4 C3 -13.21(19) . . . . ?
Mg1 N2 C4 C5 169.23(12) . . . . ?
Mg1 N2 C18 C19 103.00(14) . . . . ?
Mg1 N2 C18 C23 -76.36(16) . . . . ?
Mg1 C36 B1 O1 67.10(16) . . . . ?
Mg1 C36 B1 O2 -119.08(13) . . . . ?
Mg1 C36 B2 O3 124.13(13) . . . . ?
Mg1 C36 B2 O4 -54.19(13) . . . . ?
O1 C30 C33 O2 -27.03(15) . . . . ?
O1 C30 C33 C34 88.00(16) . . . . ?
O1 C30 C33 C35 -144.15(14) . . . . ?
O3 C37 C38 C39 57.79(17) . . . . ?
O3 C37 C38 C40 175.02(14) . . . . ?
O3 C37 C38 C41 -63.61(18) . . . . ?
O5 C46 C47 C48 -47.91(17) . . . . ?
O5 C46 C47 C49 72.78(17) . . . . ?
O5 C46 C47 C50 -165.89(12) . . . . ?
N1 C2 C3 C4 15.6(3) . . . . ?
N1 C6 C7 C8 -177.38(13) . . . . ?
N1 C6 C7 C12 -0.1(2) . . . . ?
N1 C6 C11 C10 176.29(14) . . . . ?
N1 C6 C11 C15 -5.0(2) . . . . ?
N2 C18 C19 C20 -178.75(13) . . . . ?
N2 C18 C19 C24 0.9(2) . . . . ?
N2 C18 C23 C22 178.22(13) . . . . ?
N2 C18 C23 C27 -6.6(2) . . . . ?
N3 C36 B1 O1 -174.24(13) . . . . ?
N3 C36 B1 O2 -0.4(2) . . . . ?
N3 C36 B2 O3 14.0(2) . . . . ?
N3 C36 B2 O4 -164.33(12) . . . . ?
C1 C2 C3 C4 -162.51(16) . . . . ?
C2 N1 C6 C7 97.37(16) . . . . ?
C2 N1 C6 C11 -81.95(17) . . . . ?
C2 C3 C4 N2 -16.4(3) . . . . ?
C2 C3 C4 C5 161.32(16) . . . . ?
C4 N2 C18 C19 -76.70(17) . . . . ?
C4 N2 C18 C23 103.95(15) . . . . ?
C6 N1 C2 C1 9.1(2) . . . . ?
C6 N1 C2 C3 -168.94(14) . . . . ?
C6 C7 C8 C9 0.7(2) . . . . ?
C6 C7 C12 C13 149.65(17) . . . . ?
C6 C7 C12 C14 -85.85(19) . . . . ?
C6 C11 C15 C16 -101.91(18) . . . . ?
C6 C11 C15 C17 134.14(16) . . . . ?
C7 C6 C11 C10 -3.0(2) . . . . ?
C7 C6 C11 C15 175.67(14) . . . . ?
C7 C8 C9 C10 -2.3(3) . . . . ?
C8 C7 C12 C13 -33.1(2) . . . . ?
C8 C7 C12 C14 91.39(19) . . . . ?
C8 C9 C10 C11 1.1(3) . . . . ?
C9 C10 C11 C6 1.5(2) . . . . ?
C9 C10 C11 C15 -177.25(16) . . . . ?
C10 C11 C15 C16 76.7(2) . . . . ?
C10 C11 C15 C17 -47.2(2) . . . . ?
C11 C6 C7 C8 1.9(2) . . . . ?
C11 C6 C7 C12 179.25(14) . . . . ?
C12 C7 C8 C9 -176.58(15) . . . . ?
C18 N2 C4 C3 166.50(14) . . . . ?
C18 N2 C4 C5 -11.0(2) . . . . ?
C18 C19 C20 C21 0.5(2) . . . . ?
C18 C19 C24 C25 -114.90(18) . . . . ?
C18 C19 C24 C26 123.16(18) . . . . ?
C18 C23 C27 C28 -97.38(19) . . . . ?
C18 C23 C27 C29 140.43(15) . . . . ?
C19 C18 C23 C22 -1.1(2) . . . . ?
C19 C18 C23 C27 174.01(13) . . . . ?
C19 C20 C21 C22 -1.1(2) . . . . ?
C20 C19 C24 C25 64.8(2) . . . . ?
C20 C19 C24 C26 -57.2(2) . . . . ?
C20 C21 C22 C23 0.5(2) . . . . ?
C21 C22 C23 C18 0.6(2) . . . . ?
C21 C22 C23 C27 -174.74(15) . . . . ?
C22 C23 C27 C28 77.7(2) . . . . ?
C22 C23 C27 C29 -44.5(2) . . . . ?
C23 C18 C19 C20 0.6(2) . . . . ?
C23 C18 C19 C24 -179.70(14) . . . . ?
C24 C19 C20 C21 -179.18(15) . . . . ?
C30 O1 B1 O2 -17.35(17) . . . . ?
C30 O1 B1 C36 157.13(14) . . . . ?
C31 C30 C33 O2 -145.58(14) . . . . ?
C31 C30 C33 C34 -30.5(2) . . . . ?
C31 C30 C33 C35 97.30(18) . . . . ?
C32 C30 C33 O2 87.63(15) . . . . ?
C32 C30 C33 C34 -157.34(15) . . . . ?
C32 C30 C33 C35 -29.5(2) . . . . ?
C33 O2 B1 O1 -1.34(17) . . . . ?
C33 O2 B1 C36 -175.97(13) . . . . ?
C36 N3 C42 C43 4.68(18) . . . . ?
C36 N3 C42 C44 123.46(14) . . . . ?
C36 N3 C42 C45 -115.38(14) . . . . ?
C36 N3 B3 O5 -13.3(2) . . . . ?
C36 N3 B3 O6 167.54(14) . . . . ?
C37 O3 B2 O4 -8.7(2) . . . . ?
C37 O3 B2 C36 173.02(13) . . . . ?
C37 C38 C39 O4 -52.27(18) . . . . ?
C39 O4 B2 O3 15.0(2) . . . . ?
C39 O4 B2 C36 -166.66(13) . . . . ?
C40 C38 C39 O4 -170.19(15) . . . . ?
C41 C38 C39 O4 68.67(19) . . . . ?
C42 N3 C36 Mg1 -174.63(10) . . . . ?
C42 N3 C36 B1 67.06(17) . . . . ?
C42 N3 C36 B2 -73.87(16) . . . . ?
C42 N3 B3 O5 169.67(12) . . . . ?
C42 N3 B3 O6 -9.5(2) . . . . ?
C46 O5 B3 O6 5.3(2) . . . . ?
C46 O5 B3 N3 -173.97(13) . . . . ?
C46 C47 C48 O6 60.03(17) . . . . ?
C48 O6 B3 O5 7.7(2) . . . . ?
C48 O6 B3 N3 -173.09(15) . . . . ?
C49 C47 C48 O6 -61.89(17) . . . . ?
C50 C47 C48 O6 177.12(13) . . . . ?
B1 O1 C30 C31 149.57(15) . . . . ?
B1 O1 C30 C32 -92.29(16) . . . . ?
B1 O1 C30 C33 27.22(16) . . . . ?
B1 O2 C33 C30 17.84(15) . . . . ?
B1 O2 C33 C34 -101.72(16) . . . . ?
B1 O2 C33 C35 139.73(15) . . . . ?
B1 C36 B2 O3 -127.36(15) . . . . ?
B1 C36 B2 O4 54.32(17) . . . . ?
B2 O3 C37 C38 -29.09(19) . . . . ?
B2 O4 C39 C38 17.7(2) . . . . ?
B2 C36 B1 O1 -31.4(2) . . . . ?
B2 C36 B1 O2 142.38(14) . . . . ?
B3 O5 C46 C47 17.14(19) . . . . ?
B3 O6 C48 C47 -41.7(2) . . . . ?
B3 N3 C36 Mg1 8.36(15) . . . . ?
B3 N3 C36 B1 -109.95(15) . . . . ?
B3 N3 C36 B2 109.12(15) . . . . ?
B3 N3 C42 C43 -178.37(13) . . . . ?
B3 N3 C42 C44 -59.58(17) . . . . ?
B3 N3 C42 C45 61.57(17) . . . . ?
C51 C52 C53 C53 178.8(3) . . . 2_776 ?
C51A C52A C53A C53A -177(4) . . . 2_776 ?

####################################################################### 
# 
# 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_s21msh74-cpd-4
_database_code_depnum_ccdc_archive 'CCDC 2298657'
loop_
_audit_author_name
_audit_author_address
'Mary Mahon'
;University of Bath
United Kingdom
;
_audit_update_record             
;
2023-10-02 deposited with the CCDC.	2024-04-30 downloaded from the CCDC.
;
_audit_creation_date             2021-10-01
_audit_creation_method           
;
Olex2 1.5
(compiled 2021.08.20 svn.r13c46975 for OlexSys, GUI svn.r6405)
;
_shelx_SHELXL_version_number     2014/7
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C52 H86 B3 Ca N3 O6, 1(C7 H8)'
_chemical_formula_sum            'C59 H94 B3 Ca N3 O6'
_chemical_formula_weight         1013.88
_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'
Ca Ca 0.3641 1.2855 '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                   11.2516(2)
_cell_length_b                   13.3172(3)
_cell_length_c                   20.8818(5)
_cell_angle_alpha                83.912(2)
_cell_angle_beta                 80.949(2)
_cell_angle_gamma                77.803(2)
_cell_volume                     3011.61(12)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    16800
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.8950
_cell_measurement_theta_min      4.0560
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.271
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.609
_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_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.118
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.255
_exptl_crystal_size_mid          0.166
_exptl_crystal_size_min          0.085
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0398
_diffrn_reflns_av_unetI/netI     0.0443
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_number            38857
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         72.995
_diffrn_reflns_theta_min         3.888
_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 0.997
_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           'Cu K\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                10437
_reflns_number_total             11998
_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 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2014/7 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.274
_refine_diff_density_min         -0.236
_refine_diff_density_rms         0.042
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.024
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     720
_refine_ls_number_reflns         11998
_refine_ls_number_restraints     211
_refine_ls_R_factor_all          0.0475
_refine_ls_R_factor_gt           0.0402
_refine_ls_restrained_S_all      1.020
_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)+(0.0554P)²+0.4858P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1008
_refine_ls_wR_factor_ref         0.1075
_refine_special_details          
;
The asymmetric unit was host to 1 molecule of toluene in addition 
to 1 molecule of the calcium complex. The solvent was disordered 
in a 50:50 ratio over 2 very proximate sites, and was successfully 
refined with the addition of distance and ADP restraints.
 

;
_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. Restrained distances
 C53-C54 \\sim C53A-C54A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C53 \\sim C54 \\sim C55 \\sim C56 \\sim C57 \\sim C58 \\sim C59 \\sim C53A
\\sim C54A \\sim C55A \\sim C56A \\sim C57A \\sim C58A \\sim C59A: within 2A
with sigma of 0.02 and sigma for terminal atoms of 0.01 within 2A
4. Others
 Sof(C53A)=Sof(H53D)=Sof(H53E)=Sof(H53F)=Sof(C54A)=Sof(C55A)=Sof(H55A)=
 Sof(C56A)=Sof(H56A)=Sof(C57A)=Sof(H57A)=Sof(C58A)=Sof(H58A)=Sof(C59A)=
 Sof(H59A)=1-FVAR(1)
 Sof(C53)=Sof(H53A)=Sof(H53B)=Sof(H53C)=Sof(C54)=Sof(C55)=Sof(H55)=Sof(C56)=
 Sof(H56)=Sof(C57)=Sof(H57)=Sof(C58)=Sof(H58)=Sof(C59)=Sof(H59)=FVAR(1)
5.a Ternary CH refined with riding coordinates:
 C12(H12), C15(H15), C24(H24), C27(H27)
5.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C20(H20), C21(H21), C22(H22), C55(H55), C56(H56),
 C57(H57), C58(H58), C59(H59), C55A(H55A), C56A(H56A), C57A(H57A), C58A(H58A),
 C59A(H59A)
5.c Fitted hexagon refined as free rotating group:
 C54(C55,C56,C57,C58,C59), C54A(C55A,C56A,C57A,C58A,C59A)
5.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), C38(H38A,H38B,H38C),
 C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C), C44(H44A,H44B,
 H44C), C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C49(H49A,H49B,H49C), C50(H50A,
 H50B,H50C), C51(H51A,H51B,H51C), C52(H52A,H52B,H52C), C53(H53A,H53B,H53C),
 C53A(H53D,H53E,H53F)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1 Ca 0.75468(2) 0.24255(2) 0.28517(2) 0.02037(7) Uani 1 1 d . . . . .
O1 O 0.77133(8) 0.12704(7) 0.20870(5) 0.02617(19) Uani 1 1 d . . . . .
O2 O 0.70181(9) 0.02302(9) 0.14808(5) 0.0339(2) Uani 1 1 d . . . . .
O3 O 0.55353(8) 0.24289(7) 0.31439(5) 0.02468(18) Uani 1 1 d . . . . .
O4 O 0.35746(8) 0.24090(8) 0.29702(5) 0.0294(2) Uani 1 1 d . . . . .
O5 O 0.46950(8) 0.24348(8) 0.10694(5) 0.0283(2) Uani 1 1 d . . . . .
O6 O 0.30429(9) 0.16714(8) 0.10684(5) 0.0295(2) Uani 1 1 d . . . . .
N1 N 0.83400(9) 0.20576(8) 0.38271(5) 0.0221(2) Uani 1 1 d . . . . .
N2 N 0.82771(9) 0.39329(8) 0.28083(5) 0.0218(2) Uani 1 1 d . . . . .
N3 N 0.44407(9) 0.10054(8) 0.18919(5) 0.0225(2) Uani 1 1 d . . . . .
C1 C 1.04821(12) 0.11912(11) 0.39234(7) 0.0321(3) Uani 1 1 d . . . . .
H1A H 1.0217 0.1118 0.4383 0.048 Uiso 1 1 calc R U . . .
H1B H 1.1244 0.1428 0.3847 0.048 Uiso 1 1 calc R U . . .
H1C H 1.0594 0.0537 0.3745 0.048 Uiso 1 1 calc R U . . .
C2 C 0.95195(11) 0.19648(10) 0.36012(6) 0.0235(2) Uani 1 1 d . . . . .
C3 C 0.99735(11) 0.25393(10) 0.30363(6) 0.0249(2) Uani 1 1 d . . . . .
H3 H 1.0792(18) 0.2333(15) 0.2897(9) 0.032(4) Uiso 1 1 d . . . . .
C4 C 0.94635(11) 0.35053(10) 0.27296(6) 0.0231(2) Uani 1 1 d . . . . .
C5 C 1.03786(12) 0.40289(12) 0.22777(8) 0.0339(3) Uani 1 1 d . . . . .
H5A H 1.0151 0.4133 0.1848 0.051 Uiso 1 1 calc R U . . .
H5B H 1.1183 0.3603 0.2267 0.051 Uiso 1 1 calc R U . . .
H5C H 1.0381 0.4682 0.2432 0.051 Uiso 1 1 calc R U . . .
C6 C 0.79474(11) 0.15692(10) 0.44435(6) 0.0249(2) Uani 1 1 d . . . . .
C7 C 0.76766(12) 0.21607(11) 0.49897(7) 0.0299(3) Uani 1 1 d . . . . .
C8 C 0.71975(16) 0.17180(14) 0.55824(8) 0.0413(3) Uani 1 1 d . . . . .
H8 H 0.7021 0.2096 0.5947 0.050 Uiso 1 1 calc R U . . .
C9 C 0.69793(17) 0.07257(15) 0.56385(8) 0.0459(4) Uani 1 1 d . . . . .
H9 H 0.6654 0.0443 0.6037 0.055 Uiso 1 1 calc R U . . .
C10 C 0.72450(15) 0.01568(13) 0.51010(8) 0.0389(3) Uani 1 1 d . . . . .
H10 H 0.7093 -0.0508 0.5142 0.047 Uiso 1 1 calc R U . . .
C11 C 0.77367(12) 0.05589(11) 0.44983(7) 0.0292(3) Uani 1 1 d . . . . .
C12 C 0.79113(14) 0.32498(12) 0.49272(7) 0.0337(3) Uani 1 1 d . . . . .
H12 H 0.7887 0.3510 0.4472 0.040 Uiso 1 1 calc R U . . .
C13 C 0.91836(17) 0.32731(15) 0.50840(11) 0.0508(4) Uani 1 1 d . . . . .
H13A H 0.9243 0.3015 0.5527 0.076 Uiso 1 1 calc R U . . .
H13B H 0.9313 0.3969 0.5024 0.076 Uiso 1 1 calc R U . . .
H13C H 0.9795 0.2850 0.4800 0.076 Uiso 1 1 calc R U . . .
C14 C 0.69369(19) 0.39849(16) 0.53402(10) 0.0533(5) Uani 1 1 d . . . . .
H14A H 0.6139 0.3966 0.5239 0.080 Uiso 1 1 calc R U . . .
H14B H 0.7087 0.4673 0.5248 0.080 Uiso 1 1 calc R U . . .
H14C H 0.6973 0.3778 0.5793 0.080 Uiso 1 1 calc R U . . .
C15 C 0.80155(14) -0.01047(11) 0.39249(7) 0.0333(3) Uani 1 1 d . . . . .
H15 H 0.8397 0.0285 0.3553 0.040 Uiso 1 1 calc R U . . .
C16 C 0.89303(17) -0.11057(13) 0.40561(10) 0.0453(4) Uani 1 1 d . . . . .
H16A H 0.9643 -0.0948 0.4191 0.068 Uiso 1 1 calc R U . . .
H16B H 0.9168 -0.1464 0.3666 0.068 Uiso 1 1 calc R U . . .
H16C H 0.8553 -0.1533 0.4393 0.068 Uiso 1 1 calc R U . . .
C17 C 0.68531(17) -0.03422(13) 0.37344(10) 0.0456(4) Uani 1 1 d . . . . .
H17A H 0.6434 -0.0691 0.4099 0.068 Uiso 1 1 calc R U . . .
H17B H 0.7071 -0.0774 0.3377 0.068 Uiso 1 1 calc R U . . .
H17C H 0.6325 0.0289 0.3608 0.068 Uiso 1 1 calc R U . . .
C18 C 0.78847(11) 0.49490(10) 0.25198(7) 0.0244(2) Uani 1 1 d . . . . .
C19 C 0.76245(14) 0.57936(11) 0.29066(7) 0.0326(3) Uani 1 1 d . . . . .
C20 C 0.72253(17) 0.67795(12) 0.26186(9) 0.0432(4) Uani 1 1 d . . . . .
H20 H 0.7067 0.7344 0.2868 0.052 Uiso 1 1 calc R U . . .
C21 C 0.70623(17) 0.69313(12) 0.19719(9) 0.0435(4) Uani 1 1 d . . . . .
H21 H 0.6819 0.7594 0.1785 0.052 Uiso 1 1 calc R U . . .
C22 C 0.72619(14) 0.60946(12) 0.16035(8) 0.0356(3) Uani 1 1 d . . . . .
H22 H 0.7123 0.6198 0.1172 0.043 Uiso 1 1 calc R U . . .
C23 C 0.76679(11) 0.50954(10) 0.18673(7) 0.0268(3) Uani 1 1 d . . . . .
C24 C 0.77510(19) 0.56377(13) 0.36261(8) 0.0433(4) Uani 1 1 d . . . . .
H24 H 0.7673 0.4927 0.3770 0.052 Uiso 1 1 calc R U . . .
C25 C 0.9001(3) 0.5757(2) 0.37477(12) 0.0724(7) Uani 1 1 d . . . . .
H25A H 0.9626 0.5277 0.3507 0.109 Uiso 1 1 calc R U . . .
H25B H 0.9062 0.5624 0.4204 0.109 Uiso 1 1 calc R U . . .
H25C H 0.9111 0.6447 0.3610 0.109 Uiso 1 1 calc R U . . .
C26 C 0.6736(3) 0.6342(2) 0.40338(11) 0.0770(8) Uani 1 1 d . . . . .
H26A H 0.6814 0.7046 0.3923 0.115 Uiso 1 1 calc R U . . .
H26B H 0.6803 0.6170 0.4487 0.115 Uiso 1 1 calc R U . . .
H26C H 0.5951 0.6255 0.3949 0.115 Uiso 1 1 calc R U . . .
C27 C 0.77740(13) 0.41832(10) 0.14682(7) 0.0293(3) Uani 1 1 d . . . . .
H27 H 0.8324 0.3598 0.1661 0.035 Uiso 1 1 calc R U . . .
C28 C 0.8306(2) 0.43578(14) 0.07555(8) 0.0476(4) Uani 1 1 d . . . . .
H28A H 0.7736 0.4871 0.0540 0.071 Uiso 1 1 calc R U . . .
H28B H 0.8451 0.3724 0.0549 0.071 Uiso 1 1 calc R U . . .
H28C H 0.9067 0.4588 0.0730 0.071 Uiso 1 1 calc R U . . .
C29 C 0.65125(16) 0.38971(14) 0.15265(10) 0.0471(4) Uani 1 1 d . . . . .
H29A H 0.6198 0.3785 0.1977 0.071 Uiso 1 1 calc R U . . .
H29B H 0.6587 0.3279 0.1312 0.071 Uiso 1 1 calc R U . . .
H29C H 0.5961 0.4447 0.1326 0.071 Uiso 1 1 calc R U . . .
C30 C 0.88027(12) 0.06694(11) 0.17154(7) 0.0284(3) Uani 1 1 d . . . . .
C31 C 0.82273(13) 0.03150(13) 0.11685(8) 0.0347(3) Uani 1 1 d . . . . .
C32 C 0.93494(15) -0.02114(13) 0.21733(9) 0.0420(4) Uani 1 1 d . . . . .
H32A H 0.9559 0.0063 0.2538 0.063 Uiso 1 1 calc R U . . .
H32B H 1.0075 -0.0612 0.1947 0.063 Uiso 1 1 calc R U . . .
H32C H 0.8760 -0.0641 0.2323 0.063 Uiso 1 1 calc R U . . .
C33 C 0.97233(13) 0.13563(13) 0.14780(8) 0.0366(3) Uani 1 1 d . . . . .
H33A H 0.9344 0.1948 0.1226 0.055 Uiso 1 1 calc R U . . .
H33B H 1.0416 0.0980 0.1213 0.055 Uiso 1 1 calc R U . . .
H33C H 0.9993 0.1576 0.1845 0.055 Uiso 1 1 calc R U . . .
C34 C 0.88950(16) -0.07314(17) 0.09395(11) 0.0549(5) Uani 1 1 d . . . . .
H34A H 0.8835 -0.1250 0.1293 0.082 Uiso 1 1 calc R U . . .
H34B H 0.9744 -0.0713 0.0794 0.082 Uiso 1 1 calc R U . . .
H34C H 0.8527 -0.0890 0.0588 0.082 Uiso 1 1 calc R U . . .
C35 C 0.80785(17) 0.11064(18) 0.05935(8) 0.0506(4) Uani 1 1 d . . . . .
H35A H 0.7597 0.0898 0.0310 0.076 Uiso 1 1 calc R U . . .
H35B H 0.8872 0.1158 0.0360 0.076 Uiso 1 1 calc R U . . .
H35C H 0.7672 0.1764 0.0746 0.076 Uiso 1 1 calc R U . . .
C36 C 0.46993(11) 0.29393(11) 0.36751(7) 0.0284(3) Uani 1 1 d . . . . .
C37 C 0.34921(12) 0.32489(11) 0.33678(8) 0.0307(3) Uani 1 1 d . . . . .
C38 C 0.46242(14) 0.21550(13) 0.42552(8) 0.0382(3) Uani 1 1 d . . . . .
H38A H 0.4288 0.1600 0.4146 0.057 Uiso 1 1 calc R U . . .
H38B H 0.4105 0.2479 0.4617 0.057 Uiso 1 1 calc R U . . .
H38C H 0.5431 0.1890 0.4370 0.057 Uiso 1 1 calc R U . . .
C39 C 0.52287(13) 0.38225(12) 0.38386(9) 0.0377(3) Uani 1 1 d . . . . .
H39A H 0.5989 0.3554 0.4007 0.057 Uiso 1 1 calc R U . . .
H39B H 0.4658 0.4208 0.4159 0.057 Uiso 1 1 calc R U . . .
H39C H 0.5374 0.4265 0.3453 0.057 Uiso 1 1 calc R U . . .
C40 C 0.23342(13) 0.33290(14) 0.38597(9) 0.0430(4) Uani 1 1 d . . . . .
H40A H 0.1627 0.3518 0.3636 0.064 Uiso 1 1 calc R U . . .
H40B H 0.2319 0.3844 0.4151 0.064 Uiso 1 1 calc R U . . .
H40C H 0.2325 0.2676 0.4102 0.064 Uiso 1 1 calc R U . . .
C41 C 0.34373(15) 0.42360(13) 0.29237(9) 0.0422(4) Uani 1 1 d . . . . .
H41A H 0.4179 0.4188 0.2621 0.063 Uiso 1 1 calc R U . . .
H41B H 0.3351 0.4811 0.3180 0.063 Uiso 1 1 calc R U . . .
H41C H 0.2747 0.4331 0.2690 0.063 Uiso 1 1 calc R U . . .
C42 C 0.53425(11) 0.12996(9) 0.22460(6) 0.0227(2) Uani 1 1 d . . . . .
C43 C 0.39619(12) 0.00471(10) 0.21027(7) 0.0258(3) Uani 1 1 d . . . . .
C44 C 0.47480(13) -0.06501(11) 0.25701(8) 0.0359(3) Uani 1 1 d . . . . .
H44A H 0.5580 -0.0821 0.2361 0.054 Uiso 1 1 calc R U . . .
H44B H 0.4434 -0.1270 0.2692 0.054 Uiso 1 1 calc R U . . .
H44C H 0.4725 -0.0298 0.2951 0.054 Uiso 1 1 calc R U . . .
C45 C 0.4007(2) -0.05532(13) 0.15132(9) 0.0550(5) Uani 1 1 d . . . . .
H45A H 0.3467 -0.0155 0.1225 0.083 Uiso 1 1 calc R U . . .
H45B H 0.3750 -0.1194 0.1654 0.083 Uiso 1 1 calc R U . . .
H45C H 0.4830 -0.0688 0.1289 0.083 Uiso 1 1 calc R U . . .
C46 C 0.26528(13) 0.03227(13) 0.24547(10) 0.0436(4) Uani 1 1 d . . . . .
H46A H 0.2650 0.0695 0.2825 0.065 Uiso 1 1 calc R U . . .
H46B H 0.2349 -0.0297 0.2597 0.065 Uiso 1 1 calc R U . . .
H46C H 0.2137 0.0744 0.2164 0.065 Uiso 1 1 calc R U . . .
C47 C 0.39688(12) 0.30430(11) 0.06036(7) 0.0282(3) Uani 1 1 d . . . . .
C48 C 0.31629(13) 0.22891(11) 0.04609(7) 0.0298(3) Uani 1 1 d . . . . .
C49 C 0.32192(15) 0.39877(12) 0.09309(8) 0.0378(3) Uani 1 1 d . . . . .
H49A H 0.2671 0.3776 0.1296 0.057 Uiso 1 1 calc R U . . .
H49B H 0.2753 0.4428 0.0626 0.057 Uiso 1 1 calc R U . . .
H49C H 0.3761 0.4355 0.1077 0.057 Uiso 1 1 calc R U . . .
C50 C 0.48354(15) 0.33715(14) 0.00216(8) 0.0416(4) Uani 1 1 d . . . . .
H50A H 0.5310 0.3813 0.0155 0.062 Uiso 1 1 calc R U . . .
H50B H 0.4367 0.3737 -0.0308 0.062 Uiso 1 1 calc R U . . .
H50C H 0.5376 0.2773 -0.0150 0.062 Uiso 1 1 calc R U . . .
C51 C 0.18841(14) 0.27974(13) 0.03132(8) 0.0389(3) Uani 1 1 d . . . . .
H51A H 0.1455 0.2279 0.0238 0.058 Uiso 1 1 calc R U . . .
H51B H 0.1946 0.3266 -0.0068 0.058 Uiso 1 1 calc R U . . .
H51C H 0.1442 0.3169 0.0676 0.058 Uiso 1 1 calc R U . . .
C52 C 0.38168(17) 0.15710(14) -0.00627(8) 0.0446(4) Uani 1 1 d . . . . .
H52A H 0.4628 0.1265 0.0033 0.067 Uiso 1 1 calc R U . . .
H52B H 0.3871 0.1956 -0.0478 0.067 Uiso 1 1 calc R U . . .
H52C H 0.3364 0.1039 -0.0073 0.067 Uiso 1 1 calc R U . . .
B1 B 0.66385(13) 0.09340(11) 0.19551(7) 0.0247(3) Uani 1 1 d . . . . .
B2 B 0.48157(12) 0.20113(11) 0.27614(7) 0.0228(3) Uani 1 1 d . . . . .
B3 B 0.40699(13) 0.16734(11) 0.13683(7) 0.0240(3) Uani 1 1 d . . . . .
C53 C 0.0540(14) 0.6475(14) 0.1122(8) 0.068(2) Uani 0.45(3) 1 d D U P A 1
H53A H -0.0267 0.6457 0.1349 0.102 Uiso 0.45(3) 1 calc R U P A 1
H53B H 0.0883 0.5828 0.0938 0.102 Uiso 0.45(3) 1 calc R U P A 1
H53C H 0.0491 0.7019 0.0781 0.102 Uiso 0.45(3) 1 calc R U P A 1
C54 C 0.1345(11) 0.6664(10) 0.1589(6) 0.0604(18) Uani 0.45(3) 1 d DG U P A 1
C55 C 0.0908(8) 0.6830(11) 0.2237(6) 0.062(2) Uani 0.45(3) 1 d G U P A 1
H55 H 0.0083 0.6850 0.2393 0.074 Uiso 0.45(3) 1 calc R U P A 1
C56 C 0.1703(12) 0.6966(12) 0.2653(6) 0.080(3) Uani 0.45(3) 1 d G U P A 1
H56 H 0.1410 0.7077 0.3087 0.096 Uiso 0.45(3) 1 calc R U P A 1
C57 C 0.2937(11) 0.6936(10) 0.2420(9) 0.086(3) Uani 0.45(3) 1 d G U P A 1
H57 H 0.3469 0.7027 0.2698 0.104 Uiso 0.45(3) 1 calc R U P A 1
C58 C 0.3374(9) 0.6770(10) 0.1771(10) 0.077(3) Uani 0.45(3) 1 d G U P A 1
H58 H 0.4199 0.6750 0.1615 0.093 Uiso 0.45(3) 1 calc R U P A 1
C59 C 0.2579(12) 0.6634(11) 0.1356(7) 0.075(3) Uani 0.45(3) 1 d G U P A 1
H59 H 0.2871 0.6523 0.0922 0.089 Uiso 0.45(3) 1 calc R U P A 1
C53A C 0.0786(15) 0.6588(13) 0.1109(7) 0.085(3) Uani 0.55(3) 1 d D U P A 2
H53D H 0.0922 0.5872 0.1033 0.128 Uiso 0.55(3) 1 calc R U P A 2
H53E H 0.1050 0.6972 0.0716 0.128 Uiso 0.55(3) 1 calc R U P A 2
H53F H -0.0072 0.6838 0.1244 0.128 Uiso 0.55(3) 1 calc R U P A 2
C54A C 0.1501(10) 0.6717(8) 0.1629(4) 0.072(2) Uani 0.55(3) 1 d DG U P A 2
C55A C 0.0881(7) 0.7040(10) 0.2225(5) 0.080(3) Uani 0.55(3) 1 d G U P A 2
H55A H 0.0028 0.7157 0.2301 0.096 Uiso 0.55(3) 1 calc R U P A 2
C56A C 0.1537(9) 0.7187(10) 0.2707(4) 0.081(2) Uani 0.55(3) 1 d G U P A 2
H56A H 0.1122 0.7403 0.3105 0.097 Uiso 0.55(3) 1 calc R U P A 2
C57A C 0.2812(9) 0.7011(7) 0.2593(5) 0.0693(19) Uani 0.55(3) 1 d G U P A 2
H57A H 0.3251 0.7110 0.2916 0.083 Uiso 0.55(3) 1 calc R U P A 2
C58A C 0.3431(7) 0.6688(8) 0.1997(6) 0.069(2) Uani 0.55(3) 1 d G U P A 2
H58A H 0.4285 0.6571 0.1921 0.083 Uiso 0.55(3) 1 calc R U P A 2
C59A C 0.2776(10) 0.6541(8) 0.1515(5) 0.0613(19) Uani 0.55(3) 1 d G U P A 2
H59A H 0.3190 0.6325 0.1117 0.074 Uiso 0.55(3) 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ca1 O1 2.2927(9) . ?
Ca1 O3 2.2487(9) . ?
Ca1 N1 2.3153(11) . ?
Ca1 N2 2.3125(10) . ?
O1 C30 1.4708(15) . ?
O1 B1 1.4488(17) . ?
O2 C31 1.4351(16) . ?
O2 B1 1.3916(17) . ?
O3 C36 1.4623(15) . ?
O3 B2 1.4460(16) . ?
O4 C37 1.4415(16) . ?
O4 B2 1.4020(16) . ?
O5 C47 1.4398(16) . ?
O5 B3 1.3934(17) . ?
O6 C48 1.4408(17) . ?
O6 B3 1.3989(17) . ?
N1 C2 1.3211(17) . ?
N1 C6 1.4283(17) . ?
N2 C4 1.3277(17) . ?
N2 C18 1.4308(16) . ?
N3 C42 1.4815(15) . ?
N3 C43 1.4865(16) . ?
N3 B3 1.3933(19) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.5159(17) . ?
C2 C3 1.4220(19) . ?
C3 H3 0.914(19) . ?
C3 C4 1.4224(19) . ?
C4 C5 1.5148(17) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.4120(19) . ?
C6 C11 1.405(2) . ?
C7 C8 1.393(2) . ?
C7 C12 1.517(2) . ?
C8 H8 0.9300 . ?
C8 C9 1.384(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.379(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.393(2) . ?
C11 C15 1.517(2) . ?
C12 H12 0.9800 . ?
C12 C13 1.525(2) . ?
C12 C14 1.527(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 1.531(2) . ?
C15 C17 1.528(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 1.408(2) . ?
C18 C23 1.408(2) . ?
C19 C20 1.398(2) . ?
C19 C24 1.520(2) . ?
C20 H20 0.9300 . ?
C20 C21 1.379(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.380(2) . ?
C22 H22 0.9300 . ?
C22 C23 1.396(2) . ?
C23 C27 1.5188(19) . ?
C24 H24 0.9800 . ?
C24 C25 1.512(3) . ?
C24 C26 1.523(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 1.527(2) . ?
C27 C29 1.529(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 1.5563(19) . ?
C30 C32 1.520(2) . ?
C30 C33 1.5160(19) . ?
C31 C34 1.523(2) . ?
C31 C35 1.517(3) . ?
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 1.5517(18) . ?
C36 C38 1.517(2) . ?
C36 C39 1.5166(19) . ?
C37 C40 1.519(2) . ?
C37 C41 1.522(2) . ?
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 . ?
C42 B1 1.4888(18) . ?
C42 B2 1.4786(18) . ?
C43 C44 1.5263(19) . ?
C43 C45 1.526(2) . ?
C43 C46 1.5273(19) . ?
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 0.9600 . ?
C46 H46B 0.9600 . ?
C46 H46C 0.9600 . ?
C47 C48 1.5660(19) . ?
C47 C49 1.521(2) . ?
C47 C50 1.5212(19) . ?
C48 C51 1.519(2) . ?
C48 C52 1.524(2) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C51 H51A 0.9600 . ?
C51 H51B 0.9600 . ?
C51 H51C 0.9600 . ?
C52 H52A 0.9600 . ?
C52 H52B 0.9600 . ?
C52 H52C 0.9600 . ?
C53 H53A 0.9600 . ?
C53 H53B 0.9600 . ?
C53 H53C 0.9600 . ?
C53 C54 1.504(11) . ?
C54 C55 1.3900 . ?
C54 C59 1.3900 . ?
C55 H55 0.9300 . ?
C55 C56 1.3900 . ?
C56 H56 0.9300 . ?
C56 C57 1.3900 . ?
C57 H57 0.9300 . ?
C57 C58 1.3900 . ?
C58 H58 0.9300 . ?
C58 C59 1.3900 . ?
C59 H59 0.9300 . ?
C53A H53D 0.9600 . ?
C53A H53E 0.9600 . ?
C53A H53F 0.9600 . ?
C53A C54A 1.492(10) . ?
C54A C55A 1.3900 . ?
C54A C59A 1.3900 . ?
C55A H55A 0.9300 . ?
C55A C56A 1.3900 . ?
C56A H56A 0.9300 . ?
C56A C57A 1.3900 . ?
C57A H57A 0.9300 . ?
C57A C58A 1.3900 . ?
C58A H58A 0.9300 . ?
C58A C59A 1.3900 . ?
C59A H59A 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
O1 Ca1 N1 125.13(4) . . ?
O1 Ca1 N2 131.47(4) . . ?
O3 Ca1 O1 92.04(3) . . ?
O3 Ca1 N1 103.48(4) . . ?
O3 Ca1 N2 120.31(4) . . ?
N2 Ca1 N1 84.13(4) . . ?
C30 O1 Ca1 130.75(7) . . ?
B1 O1 Ca1 120.67(8) . . ?
B1 O1 C30 108.24(10) . . ?
B1 O2 C31 109.27(10) . . ?
C36 O3 Ca1 128.39(7) . . ?
B2 O3 Ca1 123.15(7) . . ?
B2 O3 C36 108.02(9) . . ?
B2 O4 C37 108.86(10) . . ?
B3 O5 C47 107.80(10) . . ?
B3 O6 C48 107.27(10) . . ?
C2 N1 Ca1 99.03(8) . . ?
C2 N1 C6 120.82(11) . . ?
C6 N1 Ca1 134.10(8) . . ?
C4 N2 Ca1 96.85(8) . . ?
C4 N2 C18 119.26(10) . . ?
C18 N2 Ca1 132.68(8) . . ?
C42 N3 C43 120.38(10) . . ?
B3 N3 C42 116.65(10) . . ?
B3 N3 C43 122.97(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 121.05(12) . . ?
N1 C2 C3 123.40(12) . . ?
C3 C2 C1 115.51(11) . . ?
C2 C3 H3 114.6(12) . . ?
C2 C3 C4 131.29(11) . . ?
C4 C3 H3 112.6(12) . . ?
N2 C4 C3 124.32(11) . . ?
N2 C4 C5 120.65(12) . . ?
C3 C4 C5 115.01(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 118.00(12) . . ?
C11 C6 N1 121.14(12) . . ?
C11 C6 C7 120.65(13) . . ?
C6 C7 C12 120.33(13) . . ?
C8 C7 C6 118.42(14) . . ?
C8 C7 C12 121.25(14) . . ?
C7 C8 H8 119.4 . . ?
C9 C8 C7 121.21(15) . . ?
C9 C8 H8 119.4 . . ?
C8 C9 H9 120.1 . . ?
C10 C9 C8 119.81(15) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 H10 119.3 . . ?
C9 C10 C11 121.30(15) . . ?
C11 C10 H10 119.3 . . ?
C6 C11 C15 122.44(12) . . ?
C10 C11 C6 118.60(14) . . ?
C10 C11 C15 118.96(14) . . ?
C7 C12 H12 107.2 . . ?
C7 C12 C13 111.68(13) . . ?
C7 C12 C14 113.23(14) . . ?
C13 C12 H12 107.2 . . ?
C13 C12 C14 109.91(15) . . ?
C14 C12 H12 107.2 . . ?
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 107.6 . . ?
C11 C15 C16 111.62(13) . . ?
C11 C15 C17 112.12(13) . . ?
C16 C15 H15 107.6 . . ?
C17 C15 H15 107.6 . . ?
C17 C15 C16 110.21(13) . . ?
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 119.49(12) . . ?
C23 C18 N2 120.23(12) . . ?
C23 C18 C19 120.09(12) . . ?
C18 C19 C24 120.79(13) . . ?
C20 C19 C18 118.72(14) . . ?
C20 C19 C24 120.48(14) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 C19 121.28(15) . . ?
C21 C20 H20 119.4 . . ?
C20 C21 H21 120.2 . . ?
C20 C21 C22 119.68(14) . . ?
C22 C21 H21 120.2 . . ?
C21 C22 H22 119.4 . . ?
C21 C22 C23 121.20(15) . . ?
C23 C22 H22 119.4 . . ?
C18 C23 C27 121.02(12) . . ?
C22 C23 C18 118.88(13) . . ?
C22 C23 C27 119.93(13) . . ?
C19 C24 H24 107.2 . . ?
C19 C24 C26 112.34(17) . . ?
C25 C24 C19 111.71(16) . . ?
C25 C24 H24 107.2 . . ?
C25 C24 C26 110.8(2) . . ?
C26 C24 H24 107.2 . . ?
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 114.08(12) . . ?
C23 C27 C29 108.91(13) . . ?
C28 C27 H27 107.6 . . ?
C28 C27 C29 110.84(14) . . ?
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 . . ?
O1 C30 C31 101.39(10) . . ?
O1 C30 C32 107.37(11) . . ?
O1 C30 C33 109.07(11) . . ?
C32 C30 C31 113.71(13) . . ?
C33 C30 C31 114.70(13) . . ?
C33 C30 C32 109.93(13) . . ?
O2 C31 C30 102.92(11) . . ?
O2 C31 C34 108.82(13) . . ?
O2 C31 C35 107.27(13) . . ?
C34 C31 C30 113.34(14) . . ?
C35 C31 C30 113.46(14) . . ?
C35 C31 C34 110.50(15) . . ?
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 100.91(10) . . ?
O3 C36 C38 107.82(11) . . ?
O3 C36 C39 108.02(11) . . ?
C38 C36 C37 113.18(12) . . ?
C39 C36 C37 115.87(12) . . ?
C39 C36 C38 110.22(13) . . ?
O4 C37 C36 102.45(10) . . ?
O4 C37 C40 109.45(11) . . ?
O4 C37 C41 107.97(13) . . ?
C40 C37 C36 114.04(13) . . ?
C40 C37 C41 109.78(13) . . ?
C41 C37 C36 112.72(12) . . ?
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 . . ?
N3 C42 B1 113.10(11) . . ?
B2 C42 N3 115.46(10) . . ?
B2 C42 B1 130.84(12) . . ?
N3 C43 C44 110.87(11) . . ?
N3 C43 C45 109.73(12) . . ?
N3 C43 C46 109.48(11) . . ?
C44 C43 C46 108.16(12) . . ?
C45 C43 C44 107.47(13) . . ?
C45 C43 C46 111.10(15) . . ?
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 . . ?
C43 C46 H46A 109.5 . . ?
C43 C46 H46B 109.5 . . ?
C43 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O5 C47 C48 102.57(10) . . ?
O5 C47 C49 107.32(12) . . ?
O5 C47 C50 108.33(11) . . ?
C49 C47 C48 113.10(12) . . ?
C49 C47 C50 109.86(13) . . ?
C50 C47 C48 115.05(12) . . ?
O6 C48 C47 102.10(10) . . ?
O6 C48 C51 108.26(11) . . ?
O6 C48 C52 107.59(12) . . ?
C51 C48 C47 115.27(12) . . ?
C51 C48 C52 110.43(13) . . ?
C52 C48 C47 112.51(12) . . ?
C47 C49 H49A 109.5 . . ?
C47 C49 H49B 109.5 . . ?
C47 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
C47 C50 H50A 109.5 . . ?
C47 C50 H50B 109.5 . . ?
C47 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C48 C51 H51A 109.5 . . ?
C48 C51 H51B 109.5 . . ?
C48 C51 H51C 109.5 . . ?
H51A C51 H51B 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
C48 C52 H52A 109.5 . . ?
C48 C52 H52B 109.5 . . ?
C48 C52 H52C 109.5 . . ?
H52A C52 H52B 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
O1 B1 C42 126.94(12) . . ?
O2 B1 O1 107.90(11) . . ?
O2 B1 C42 125.11(12) . . ?
O3 B2 C42 124.33(11) . . ?
O4 B2 O3 107.53(11) . . ?
O4 B2 C42 128.14(12) . . ?
O5 B3 O6 110.91(12) . . ?
N3 B3 O5 123.70(12) . . ?
N3 B3 O6 125.39(12) . . ?
H53A C53 H53B 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
C54 C53 H53A 109.5 . . ?
C54 C53 H53B 109.5 . . ?
C54 C53 H53C 109.5 . . ?
C55 C54 C53 122.5(8) . . ?
C55 C54 C59 120.0 . . ?
C59 C54 C53 117.5(8) . . ?
C54 C55 H55 120.0 . . ?
C56 C55 C54 120.0 . . ?
C56 C55 H55 120.0 . . ?
C55 C56 H56 120.0 . . ?
C55 C56 C57 120.0 . . ?
C57 C56 H56 120.0 . . ?
C56 C57 H57 120.0 . . ?
C58 C57 C56 120.0 . . ?
C58 C57 H57 120.0 . . ?
C57 C58 H58 120.0 . . ?
C57 C58 C59 120.0 . . ?
C59 C58 H58 120.0 . . ?
C54 C59 H59 120.0 . . ?
C58 C59 C54 120.0 . . ?
C58 C59 H59 120.0 . . ?
H53D C53A H53E 109.5 . . ?
H53D C53A H53F 109.5 . . ?
H53E C53A H53F 109.5 . . ?
C54A C53A H53D 109.5 . . ?
C54A C53A H53E 109.5 . . ?
C54A C53A H53F 109.5 . . ?
C55A C54A C53A 119.5(8) . . ?
C55A C54A C59A 120.0 . . ?
C59A C54A C53A 120.5(8) . . ?
C54A C55A H55A 120.0 . . ?
C54A C55A C56A 120.0 . . ?
C56A C55A H55A 120.0 . . ?
C55A C56A H56A 120.0 . . ?
C55A C56A C57A 120.0 . . ?
C57A C56A H56A 120.0 . . ?
C56A C57A H57A 120.0 . . ?
C58A C57A C56A 120.0 . . ?
C58A C57A H57A 120.0 . . ?
C57A C58A H58A 120.0 . . ?
C59A C58A C57A 120.0 . . ?
C59A C58A H58A 120.0 . . ?
C54A C59A H59A 120.0 . . ?
C58A C59A C54A 120.0 . . ?
C58A C59A H59A 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ca1 O1 C30 C31 -164.64(9) . . . . ?
Ca1 O1 C30 C32 75.83(14) . . . . ?
Ca1 O1 C30 C33 -43.25(16) . . . . ?
Ca1 O1 B1 O2 -179.16(8) . . . . ?
Ca1 O1 B1 C42 3.40(19) . . . . ?
Ca1 O3 C36 C37 145.01(9) . . . . ?
Ca1 O3 C36 C38 -96.10(12) . . . . ?
Ca1 O3 C36 C39 23.00(16) . . . . ?
Ca1 O3 B2 O4 -162.49(8) . . . . ?
Ca1 O3 B2 C42 17.22(17) . . . . ?
Ca1 N1 C2 C1 -145.09(11) . . . . ?
Ca1 N1 C2 C3 32.47(13) . . . . ?
Ca1 N1 C6 C7 -117.29(12) . . . . ?
Ca1 N1 C6 C11 57.45(16) . . . . ?
Ca1 N2 C4 C3 -37.26(14) . . . . ?
Ca1 N2 C4 C5 141.19(11) . . . . ?
Ca1 N2 C18 C19 125.11(12) . . . . ?
Ca1 N2 C18 C23 -49.94(16) . . . . ?
O1 C30 C31 O2 -30.92(14) . . . . ?
O1 C30 C31 C34 -148.27(14) . . . . ?
O1 C30 C31 C35 84.64(14) . . . . ?
O3 C36 C37 O4 34.22(13) . . . . ?
O3 C36 C37 C40 152.38(12) . . . . ?
O3 C36 C37 C41 -81.57(13) . . . . ?
O5 C47 C48 O6 30.02(13) . . . . ?
O5 C47 C48 C51 147.12(12) . . . . ?
O5 C47 C48 C52 -85.03(14) . . . . ?
N1 C2 C3 C4 24.5(2) . . . . ?
N1 C6 C7 C8 174.81(12) . . . . ?
N1 C6 C7 C12 -5.47(18) . . . . ?
N1 C6 C11 C10 -174.03(12) . . . . ?
N1 C6 C11 C15 5.48(19) . . . . ?
N2 C18 C19 C20 -179.10(13) . . . . ?
N2 C18 C19 C24 -0.2(2) . . . . ?
N2 C18 C23 C22 178.72(12) . . . . ?
N2 C18 C23 C27 3.47(18) . . . . ?
N3 C42 B1 O1 165.45(12) . . . . ?
N3 C42 B1 O2 -11.6(2) . . . . ?
N3 C42 B2 O3 -177.12(11) . . . . ?
N3 C42 B2 O4 2.5(2) . . . . ?
C1 C2 C3 C4 -157.80(14) . . . . ?
C2 N1 C6 C7 96.34(14) . . . . ?
C2 N1 C6 C11 -88.92(15) . . . . ?
C2 C3 C4 N2 -21.0(2) . . . . ?
C2 C3 C4 C5 160.50(14) . . . . ?
C4 N2 C18 C19 -100.27(15) . . . . ?
C4 N2 C18 C23 84.69(15) . . . . ?
C6 N1 C2 C1 11.16(18) . . . . ?
C6 N1 C2 C3 -171.27(12) . . . . ?
C6 C7 C8 C9 -0.5(2) . . . . ?
C6 C7 C12 C13 -92.26(17) . . . . ?
C6 C7 C12 C14 143.02(14) . . . . ?
C6 C11 C15 C16 121.57(15) . . . . ?
C6 C11 C15 C17 -114.23(15) . . . . ?
C7 C6 C11 C10 0.6(2) . . . . ?
C7 C6 C11 C15 -179.92(12) . . . . ?
C7 C8 C9 C10 0.4(3) . . . . ?
C8 C7 C12 C13 87.45(18) . . . . ?
C8 C7 C12 C14 -37.3(2) . . . . ?
C8 C9 C10 C11 0.3(3) . . . . ?
C9 C10 C11 C6 -0.7(2) . . . . ?
C9 C10 C11 C15 179.74(15) . . . . ?
C10 C11 C15 C16 -58.92(19) . . . . ?
C10 C11 C15 C17 65.28(18) . . . . ?
C11 C6 C7 C8 0.0(2) . . . . ?
C11 C6 C7 C12 179.77(12) . . . . ?
C12 C7 C8 C9 179.76(15) . . . . ?
C18 N2 C4 C3 174.54(12) . . . . ?
C18 N2 C4 C5 -7.01(18) . . . . ?
C18 C19 C20 C21 1.3(3) . . . . ?
C18 C19 C24 C25 93.5(2) . . . . ?
C18 C19 C24 C26 -141.22(18) . . . . ?
C18 C23 C27 C28 -143.47(14) . . . . ?
C18 C23 C27 C29 92.12(15) . . . . ?
C19 C18 C23 C22 3.70(19) . . . . ?
C19 C18 C23 C27 -171.55(12) . . . . ?
C19 C20 C21 C22 1.9(3) . . . . ?
C20 C19 C24 C25 -87.6(2) . . . . ?
C20 C19 C24 C26 37.6(2) . . . . ?
C20 C21 C22 C23 -2.2(3) . . . . ?
C21 C22 C23 C18 -0.6(2) . . . . ?
C21 C22 C23 C27 174.75(15) . . . . ?
C22 C23 C27 C28 41.33(19) . . . . ?
C22 C23 C27 C29 -83.08(16) . . . . ?
C23 C18 C19 C20 -4.0(2) . . . . ?
C23 C18 C19 C24 174.82(14) . . . . ?
C24 C19 C20 C21 -177.61(17) . . . . ?
C30 O1 B1 O2 -5.19(15) . . . . ?
C30 O1 B1 C42 177.37(13) . . . . ?
C31 O2 B1 O1 -16.36(16) . . . . ?
C31 O2 B1 C42 161.14(14) . . . . ?
C32 C30 C31 O2 83.99(14) . . . . ?
C32 C30 C31 C34 -33.36(18) . . . . ?
C32 C30 C31 C35 -160.44(13) . . . . ?
C33 C30 C31 O2 -148.29(12) . . . . ?
C33 C30 C31 C34 94.36(17) . . . . ?
C33 C30 C31 C35 -32.72(17) . . . . ?
C36 O3 B2 O4 10.49(14) . . . . ?
C36 O3 B2 C42 -169.80(13) . . . . ?
C37 O4 B2 O3 13.19(15) . . . . ?
C37 O4 B2 C42 -166.51(14) . . . . ?
C38 C36 C37 O4 -80.71(14) . . . . ?
C38 C36 C37 C40 37.44(17) . . . . ?
C38 C36 C37 C41 163.49(13) . . . . ?
C39 C36 C37 O4 150.56(13) . . . . ?
C39 C36 C37 C40 -91.28(16) . . . . ?
C39 C36 C37 C41 34.77(18) . . . . ?
C42 N3 C43 C44 -14.68(16) . . . . ?
C42 N3 C43 C45 -133.24(14) . . . . ?
C42 N3 C43 C46 104.58(14) . . . . ?
C42 N3 B3 O5 16.13(18) . . . . ?
C42 N3 B3 O6 -164.47(12) . . . . ?
C43 N3 C42 B1 93.87(13) . . . . ?
C43 N3 C42 B2 -94.04(14) . . . . ?
C43 N3 B3 O5 -164.64(12) . . . . ?
C43 N3 B3 O6 14.8(2) . . . . ?
C47 O5 B3 O6 7.16(15) . . . . ?
C47 O5 B3 N3 -173.36(12) . . . . ?
C48 O6 B3 O5 13.65(15) . . . . ?
C48 O6 B3 N3 -165.81(13) . . . . ?
C49 C47 C48 O6 -85.24(14) . . . . ?
C49 C47 C48 C51 31.86(17) . . . . ?
C49 C47 C48 C52 159.71(13) . . . . ?
C50 C47 C48 O6 147.40(12) . . . . ?
C50 C47 C48 C51 -95.50(16) . . . . ?
C50 C47 C48 C52 32.35(18) . . . . ?
B1 O1 C30 C31 22.21(14) . . . . ?
B1 O1 C30 C32 -97.32(13) . . . . ?
B1 O1 C30 C33 143.60(12) . . . . ?
B1 O2 C31 C30 29.78(16) . . . . ?
B1 O2 C31 C34 150.28(15) . . . . ?
B1 O2 C31 C35 -90.16(15) . . . . ?
B1 C42 B2 O3 -6.7(2) . . . . ?
B1 C42 B2 O4 172.90(14) . . . . ?
B2 O3 C36 C37 -27.48(13) . . . . ?
B2 O3 C36 C38 91.41(12) . . . . ?
B2 O3 C36 C39 -149.49(12) . . . . ?
B2 O4 C37 C36 -29.82(15) . . . . ?
B2 O4 C37 C40 -151.18(13) . . . . ?
B2 O4 C37 C41 89.36(13) . . . . ?
B2 C42 B1 O1 -5.1(2) . . . . ?
B2 C42 B1 O2 177.88(14) . . . . ?
B3 O5 C47 C48 -22.89(13) . . . . ?
B3 O5 C47 C49 96.49(13) . . . . ?
B3 O5 C47 C50 -144.95(12) . . . . ?
B3 O6 C48 C47 -26.57(13) . . . . ?
B3 O6 C48 C51 -148.61(12) . . . . ?
B3 O6 C48 C52 92.04(13) . . . . ?
B3 N3 C42 B1 -86.89(14) . . . . ?
B3 N3 C42 B2 85.21(14) . . . . ?
B3 N3 C43 C44 166.12(12) . . . . ?
B3 N3 C43 C45 47.56(18) . . . . ?
B3 N3 C43 C46 -74.62(16) . . . . ?
C53 C54 C55 C56 177.8(12) . . . . ?
C53 C54 C59 C58 -177.9(11) . . . . ?
C54 C55 C56 C57 0.0 . . . . ?
C55 C54 C59 C58 0.0 . . . . ?
C55 C56 C57 C58 0.0 . . . . ?
C56 C57 C58 C59 0.0 . . . . ?
C57 C58 C59 C54 0.0 . . . . ?
C59 C54 C55 C56 0.0 . . . . ?
C53A C54A C55A C56A -178.4(10) . . . . ?
C53A C54A C59A C58A 178.4(10) . . . . ?
C54A C55A C56A C57A 0.0 . . . . ?
C55A C54A C59A C58A 0.0 . . . . ?
C55A C56A C57A C58A 0.0 . . . . ?
C56A C57A C58A C59A 0.0 . . . . ?
C57A C58A C59A C54A 0.0 . . . . ?
C59A C54A C55A C56A 0.0 . . . . ?

#===end
# start Validation Reply Form
_vrf_PLAT331_s21msh67-cpd-3      
;
PROBLEM: Small Aver Phenyl C-C Dist C53 --C55A . 1.35 Ang. 
RESPONSE: libration due to disorder and smearing if electron-density
;
# end Validation Reply Form
