#------------------------------------------------------------------------------
#$Date: 2021-02-05 01:10:09 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261650 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/60/7706050.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7706050
loop_
_publ_author_name
'Shere, Henry'
'Hill, Michael S.'
'Pécharman, Anne-Frédérique'
'Mahon, Mary F.'
_publ_section_title
;
 Reactivity of a magnesium diboranate with organic nitriles.
;
_journal_issue                   4
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              1283
_journal_page_last               1292
_journal_paper_doi               10.1039/d0dt04016a
_journal_volume                  50
_journal_year                    2021
_chemical_formula_moiety         'C49 H81 B2 Mg N3 O4, 0.5(C7 H8)'
_chemical_formula_sum            'C52.5 H85 B2 Mg N3 O4'
_chemical_formula_weight         868.16
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2018-11-28
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-11-17 deposited with the CCDC.	2020-12-11 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.3980(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   11.61530(10)
_cell_length_b                   23.5122(2)
_cell_length_c                   19.4842(2)
_cell_measurement_reflns_used    20353
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.2540
_cell_measurement_theta_min      2.9690
_cell_volume                     5249.74(8)
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_collection       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2018)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0406
_diffrn_reflns_av_unetI/netI     0.0223
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            72525
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.429
_diffrn_reflns_theta_min         2.969
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.625
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.87097
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.098
_exptl_crystal_description       block
_exptl_crystal_F_000             1900
_exptl_crystal_size_max          0.208
_exptl_crystal_size_mid          0.189
_exptl_crystal_size_min          0.106
_refine_diff_density_max         0.663
_refine_diff_density_min         -0.589
_refine_diff_density_rms         0.051
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.038
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     780
_refine_ls_number_reflns         10505
_refine_ls_number_restraints     246
_refine_ls_restrained_S_all      1.091
_refine_ls_R_factor_all          0.0835
_refine_ls_R_factor_gt           0.0727
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0980P)²+4.0702P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1934
_refine_ls_wR_factor_ref         0.2045
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8845
_reflns_number_total             10505
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt04016a2.cif
_cod_data_source_block           s18msh167_cpd_1
_cod_depositor_comments
'Adding full bibliography for 7706050--7706056.cif.'
_cod_original_formula_sum        'C52.50 H85 B2 Mg N3 O4'
_cod_database_code               7706050
_shelxl_version_number           2014-3
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 O1-C30 \\sim O1-C30A
 with sigma of 0.02
 O2-C31 \\sim O2-C31A
 with sigma of 0.02
 C30-C31 \\sim C30A-C31A
 with sigma of 0.02
 C30-C32 \\sim C30A-C32A
 with sigma of 0.02
 C30-C33 \\sim C30A-C33A
 with sigma of 0.02
 C31-C34 \\sim C31A-C34A
 with sigma of 0.02
 C31-C35 \\sim C31A-C35A
 with sigma of 0.02
 O1-C31 \\sim O1-C31A
 with sigma of 0.04
 O1-C32 \\sim O1-C32A
 with sigma of 0.04
 O1-C33 \\sim O1-C33A
 with sigma of 0.04
 O2-C30 \\sim O2-C30A
 with sigma of 0.04
 O2-C34 \\sim O2-C34A
 with sigma of 0.04
 O2-C35 \\sim O2-C35A
 with sigma of 0.04
 C30-C34 \\sim C30A-C34A
 with sigma of 0.04
 C30-C35 \\sim C30A-C35A
 with sigma of 0.04
 C31-C32 \\sim C31A-C32A
 with sigma of 0.04
 C31-C33 \\sim C31A-C33A
 with sigma of 0.04
 C32-C33 \\sim C32A-C33A
 with sigma of 0.04
 C34-C35 \\sim C34A-C35A
 with sigma of 0.04
 Mg1-O1 \\sim Mg1-O1A
 with sigma of 0.02
 O1-C30 \\sim O1A-C30
 with sigma of 0.02
 O1-B1 \\sim O1A-B1
 with sigma of 0.02
 O1-C30A \\sim O1A-C30A
 with sigma of 0.02
 C27-C28 \\sim C27-C28A
 with sigma of 0.02
 C27-C29 \\sim C27-C29A
 with sigma of 0.02
 O3-C36 \\sim O3-C36A
 with sigma of 0.02
 O4-C37 \\sim O4A-C37A
 with sigma of 0.02
 O4-B2 \\sim O4A-B2
 with sigma of 0.02
 C36-C37 \\sim C36A-C37A
 with sigma of 0.02
 C36-C39 \\sim C36A-C39A
 with sigma of 0.02
 C37-C40 \\sim C37A-C40A
 with sigma of 0.02
 C37-C41 \\sim C37A-C41A
 with sigma of 0.02
 O3-C37 \\sim O3-C37A
 with sigma of 0.04
 O3-C39 \\sim O3-C39A
 with sigma of 0.04
 O4-C36 \\sim O4A-C36A
 with sigma of 0.04
 O4-C40 \\sim O4A-C40A
 with sigma of 0.04
 O4-C41 \\sim O4A-C41A
 with sigma of 0.04
 C36-C40 \\sim C36A-C40A
 with sigma of 0.04
 C36-C41 \\sim C36A-C41A
 with sigma of 0.04
 C37-C39 \\sim C37A-C39A
 with sigma of 0.04
 C37-B2 \\sim C37A-B2
 with sigma of 0.04
 C40-C41 \\sim C40A-C41A
 with sigma of 0.04
 O4A-B2 \\sim O4-B2
 with sigma of 0.005
 C51-C52 \\sim C52-C53 \\sim C53-C54 \\sim C54-C55 \\sim C55-C56 \\sim C56-C51
 with sigma of 0.02
 C51-C55 \\sim C51-C53 \\sim C56-C54 \\sim C52-C56 \\sim C53-C55 \\sim C52-C54
 with sigma of 0.04
 C50-C56 \\sim C50-C52
 with sigma of 0.04
 C46-C47 \\sim C46-C47A
 with sigma of 0.02
 C47-C48 \\sim C47A-C48A
 with sigma of 0.02
 C48-C49 \\sim C48A-C49
 with sigma of 0.02
 C46-C48 \\sim C46-C48A
 with sigma of 0.04
 C47-C49 \\sim C47A-C49
 with sigma of 0.04
 C48-C49 \\sim C48-C49A
 with sigma of 0.02
 C49-C48A \\sim C49A-C48A
 with sigma of 0.02
 C47A-C46 \\sim C47-C46 \\sim C48-C47 \\sim C48A-C47A \\sim C49A-C48A \\sim
C49-C48
 with sigma of 0.005
 C49-C47 \\sim C49A-C47A
 with sigma of 0.01
 C36-C38 \\sim C36A-C38A
 with sigma of 0.02
 O3-C38 \\sim O3-C38A
 with sigma of 0.04
 C37-C38 \\sim C37A-C38A
 with sigma of 0.04
 C38-C39 \\sim C38A-C39A
 with sigma of 0.04
3. Restrained planarity
 C50, C51, C52, C53, C54, C55, C56
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C29 \\sim C29A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.01
C28 \\sim C28A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.01
C31 \\sim C31A: within 2A with sigma of 0.01 and sigma for terminal atoms of
0.01
C30 \\sim C32 \\sim C33: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.01
C30A \\sim C32A \\sim C33A: within 2A with sigma of 0.01 and sigma for terminal
atoms of 0.01
C50 \\sim C51 \\sim C52 \\sim C53 \\sim C54 \\sim C55 \\sim C56: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08
O4 \\sim O4A: within 2A with sigma of 0.01 and sigma for terminal atoms of 0.01
Uanis(C47A) = Uanis(C48A) = Uanis(C49A)
Uanis(C47A) = Uanis(C47)
Uanis(C48A) = Uanis(C48)
Uanis(C49A) = Uanis(C49)
5. Rigid body (RIGU) restrains
 C50, C51, C52, C53, C54, C55, C56
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Sof(C30A)=Sof(C31A)=Sof(C32A)=Sof(H32D)=Sof(H32E)=Sof(H32F)=Sof(C33A)=
 Sof(H33D)=Sof(H33E)=Sof(H33F)=Sof(C34A)=Sof(H34D)=Sof(H34E)=Sof(H34F)=
 Sof(C35A)=Sof(H35D)=Sof(H35E)=Sof(H35F)=1-FVAR(1)
 Sof(C30)=Sof(C31)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=Sof(C33)=Sof(H33A)=
 Sof(H33B)=Sof(H33C)=Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=Sof(C35)=Sof(H35A)=
 Sof(H35B)=Sof(H35C)=FVAR(1)
 Fixed Sof: H27(0.55) H27A(0.45) H46A(0.75) H46B(0.75) H46C(0.25) H46D(0.25)
 O1(0.5) O4(0.5) C28(0.55) H28A(0.55) H28B(0.55) H28C(0.55) C29(0.55)
 H29A(0.55) H29B(0.55) H29C(0.55) C36(0.5) C37(0.5) C38(0.5) H38A(0.5)
 H38B(0.5) H38C(0.5) C39(0.5) H39A(0.5) H39B(0.5) H39C(0.5) C40(0.5) H40A(0.5)
 H40B(0.5) H40C(0.5) C41(0.5) H41A(0.5) H41B(0.5) H41C(0.5) C47(0.75)
 H47A(0.75) H47B(0.75) C48(0.75) H48A(0.75) H48B(0.75) C49(0.75) H49A(0.75)
 H49B(0.75) H49C(0.75) O1A(0.5) O4A(0.5) C28A(0.45) H28D(0.45) H28E(0.45)
 H28F(0.45) C29A(0.45) H29D(0.45) H29E(0.45) H29F(0.45) C36A(0.5) C37A(0.5)
 C38A(0.5) H38D(0.5) H38E(0.5) H38F(0.5) C39A(0.5) H39D(0.5) H39E(0.5)
 H39F(0.5) C40A(0.5) H40D(0.5) H40E(0.5) H40F(0.5) C41A(0.5) H41D(0.5)
 H41E(0.5) H41F(0.5) C47A(0.25) H47C(0.25) H47D(0.25) C48A(0.25) H48C(0.25)
 H48D(0.25) C49A(0.25) H49D(0.25) H49E(0.25) H49F(0.25) C50(0.5) H50A(0.5)
 H50B(0.5) H50C(0.5) C51(0.5) C52(0.5) H52(0.5) C53(0.5) H53(0.5) C54(0.5)
 H54(0.5) C55(0.5) H55(0.5) C56(0.5) H56(0.5)
7.a Ternary CH refined with riding coordinates:
 C12(H12), C15(H15), C24(H24), C27(H27), C27(H27A), C43(H43)
7.b Secondary CH2 refined with riding coordinates:
 C46(H46A,H46B), C46(H46C,H46D), C47(H47A,H47B), C48(H48A,H48B), C47A(H47C,
 H47D), C48A(H48C,H48D)
7.c Me refined with riding coordinates:
 C38(H38A,H38B,H38C), C38A(H38D,H38E,H38F)
7.d Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C9(H9), C10(H10), C20(H20), C21(H21), C22(H22), C52(H52),
 C53(H53), C54(H54), C55(H55), C56(H56)
7.e Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C),
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C28(H28A,H28B,H28C), C29(H29A,
 H29B,H29C), C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C),
 C35(H35A,H35B,H35C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C41(H41A,H41B,
 H41C), C49(H49A,H49B,H49C), C28A(H28D,H28E,H28F), C29A(H29D,H29E,H29F),
 C32A(H32D,H32E,H32F), C33A(H33D,H33E,H33F), C34A(H34D,H34E,H34F), C35A(H35D,
 H35E,H35F), C39A(H39D,H39E,H39F), C40A(H40D,H40E,H40F), C41A(H41D,H41E,H41F),
 C49A(H49D,H49E,H49F), C50(H50A,H50B,H50C)
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.49105(5) 0.37652(2) 0.73258(3) 0.02543(16) Uani 1 1 d D . . . .
O2 O 0.25324(14) 0.37306(9) 0.57075(9) 0.0551(5) Uani 1 1 d D . . . .
O3 O 0.47013(15) 0.25779(7) 0.79297(10) 0.0508(4) Uani 1 1 d D . . . .
N1 N 0.49395(14) 0.40607(8) 0.83163(9) 0.0361(4) Uani 1 1 d . . . . .
N2 N 0.67027(13) 0.36985(7) 0.74320(8) 0.0297(3) Uani 1 1 d . . . . .
N3 N 0.39603(14) 0.31854(7) 0.66536(9) 0.0327(4) Uani 1 1 d . . . . .
C1 C 0.5741(3) 0.4017(2) 0.95660(15) 0.1046(16) Uani 1 1 d . . . . .
H1A H 0.5218 0.4328 0.9602 0.157 Uiso 1 1 calc GR . . . .
H1B H 0.6499 0.4107 0.9819 0.157 Uiso 1 1 calc GR . . . .
H1C H 0.5450 0.3680 0.9757 0.157 Uiso 1 1 calc GR . . . .
C2 C 0.5828(2) 0.39171(13) 0.88055(11) 0.0503(6) Uani 1 1 d . . . . .
C3 C 0.68784(19) 0.36793(11) 0.86796(12) 0.0461(6) Uani 1 1 d . . . . .
H3 H 0.7354 0.3533 0.9070 0.055 Uiso 1 1 calc R . . . .
C4 C 0.73251(17) 0.36269(9) 0.80573(11) 0.0363(4) Uani 1 1 d . . . . .
C5 C 0.86214(19) 0.35012(13) 0.81432(14) 0.0526(6) Uani 1 1 d . . . . .
H5A H 0.8739 0.3098 0.8123 0.079 Uiso 1 1 calc GR . . . .
H5B H 0.9001 0.3643 0.8585 0.079 Uiso 1 1 calc GR . . . .
H5C H 0.8945 0.3683 0.7777 0.079 Uiso 1 1 calc GR . . . .
C6 C 0.72825(17) 0.37094(10) 0.68318(11) 0.0361(4) Uani 1 1 d . . . . .
C7 C 0.7470(2) 0.42416(12) 0.65402(14) 0.0513(6) Uani 1 1 d . . . . .
C8 C 0.7967(3) 0.42557(16) 0.59353(17) 0.0758(10) Uani 1 1 d . . . . .
H8 H 0.8097 0.4605 0.5739 0.091 Uiso 1 1 calc R . . . .
C9 C 0.8267(3) 0.37690(18) 0.56242(18) 0.0824(11) Uani 1 1 d . . . . .
H9 H 0.8598 0.3789 0.5221 0.099 Uiso 1 1 calc R . . . .
C10 C 0.8079(2) 0.32531(15) 0.59068(15) 0.0650(8) Uani 1 1 d . . . . .
H10 H 0.8280 0.2924 0.5690 0.078 Uiso 1 1 calc R . . . .
C11 C 0.75913(18) 0.32076(11) 0.65175(12) 0.0440(5) Uani 1 1 d . . . . .
C12 C 0.7172(3) 0.47879(12) 0.68784(18) 0.0703(9) Uani 1 1 d . . . . .
H12 H 0.6463 0.4718 0.7078 0.084 Uiso 1 1 calc R . . . .
C13 C 0.8127(5) 0.49503(17) 0.7472(2) 0.1145(18) Uani 1 1 d . . . . .
H13A H 0.8179 0.4668 0.7831 0.172 Uiso 1 1 calc GR . . . .
H13B H 0.7948 0.5312 0.7656 0.172 Uiso 1 1 calc GR . . . .
H13C H 0.8858 0.4974 0.7304 0.172 Uiso 1 1 calc GR . . . .
C14 C 0.6922(4) 0.52839(15) 0.6380(2) 0.0909(12) Uani 1 1 d . . . . .
H14A H 0.7618 0.5382 0.6201 0.136 Uiso 1 1 calc GR . . . .
H14B H 0.6667 0.5605 0.6621 0.136 Uiso 1 1 calc GR . . . .
H14C H 0.6321 0.5179 0.6002 0.136 Uiso 1 1 calc GR . . . .
C15 C 0.7412(2) 0.26267(11) 0.68051(16) 0.0554(7) Uani 1 1 d . . . . .
H15 H 0.7113 0.2676 0.7244 0.067 Uiso 1 1 calc R . . . .
C16 C 0.6517(3) 0.22816(14) 0.6313(2) 0.0788(11) Uani 1 1 d . . . . .
H16A H 0.5783 0.2479 0.6240 0.118 Uiso 1 1 calc GR . . . .
H16B H 0.6421 0.1915 0.6514 0.118 Uiso 1 1 calc GR . . . .
H16C H 0.6784 0.2234 0.5876 0.118 Uiso 1 1 calc GR . . . .
C17 C 0.8557(3) 0.22872(17) 0.6959(3) 0.0942(13) Uani 1 1 d . . . . .
H17A H 0.8828 0.2203 0.6531 0.141 Uiso 1 1 calc GR . . . .
H17B H 0.8423 0.1939 0.7190 0.141 Uiso 1 1 calc GR . . . .
H17C H 0.9135 0.2508 0.7253 0.141 Uiso 1 1 calc GR . . . .
C18 C 0.4024(2) 0.44112(12) 0.85128(12) 0.0502(6) Uani 1 1 d . . . . .
C19 C 0.3009(2) 0.41612(15) 0.86761(14) 0.0600(7) Uani 1 1 d . . . . .
C20 C 0.2102(3) 0.4521(2) 0.88033(19) 0.0861(12) Uani 1 1 d . . . . .
H20 H 0.1415 0.4364 0.8906 0.103 Uiso 1 1 calc R . . . .
C21 C 0.2217(4) 0.5103(2) 0.8778(2) 0.1025(15) Uani 1 1 d . . . . .
H21 H 0.1604 0.5335 0.8858 0.123 Uiso 1 1 calc R . . . .
C22 C 0.3228(3) 0.53436(18) 0.8634(2) 0.0931(13) Uani 1 1 d . . . . .
H22 H 0.3293 0.5738 0.8622 0.112 Uiso 1 1 calc R . . . .
C23 C 0.4162(3) 0.50063(14) 0.85058(17) 0.0679(9) Uani 1 1 d . . . . .
C24 C 0.2869(2) 0.35265(15) 0.87482(14) 0.0623(8) Uani 1 1 d . . . . .
H24 H 0.3616 0.3353 0.8694 0.075 Uiso 1 1 calc R . . . .
C25 C 0.2620(4) 0.3356(2) 0.9475(2) 0.1109(16) Uani 1 1 d . . . . .
H25A H 0.3235 0.3495 0.9825 0.166 Uiso 1 1 calc GR . . . .
H25B H 0.2579 0.2949 0.9506 0.166 Uiso 1 1 calc GR . . . .
H25C H 0.1891 0.3518 0.9548 0.166 Uiso 1 1 calc GR . . . .
C26 C 0.1938(3) 0.32649(17) 0.81903(19) 0.0780(9) Uani 1 1 d . . . . .
H26A H 0.1205 0.3452 0.8195 0.117 Uiso 1 1 calc GR . . . .
H26B H 0.1860 0.2867 0.8285 0.117 Uiso 1 1 calc GR . . . .
H26C H 0.2166 0.3311 0.7742 0.117 Uiso 1 1 calc GR . . . .
C27 C 0.5274(3) 0.52947(14) 0.8371(2) 0.0766(10) Uani 1 1 d D . . . .
H27 H 0.5824 0.4990 0.8310 0.092 Uiso 0.55 1 calc R . P A 1
H27A H 0.5611 0.5080 0.8021 0.092 Uiso 0.45 1 calc R . P B 2
C42 C 0.35775(19) 0.26788(9) 0.66826(13) 0.0417(5) Uani 1 1 d . . . . .
C43 C 0.2711(2) 0.24112(13) 0.61017(17) 0.0609(7) Uani 1 1 d . . . . .
H43 H 0.2526 0.2693 0.5729 0.073 Uiso 1 1 calc R . . . .
C44 C 0.1579(3) 0.22620(16) 0.6367(2) 0.0778(10) Uani 1 1 d . . . . .
H44A H 0.1738 0.1984 0.6731 0.117 Uiso 1 1 calc GR . . . .
H44B H 0.1026 0.2110 0.5991 0.117 Uiso 1 1 calc GR . . . .
H44C H 0.1262 0.2598 0.6544 0.117 Uiso 1 1 calc GR . . . .
C45 C 0.3236(3) 0.18884(17) 0.5798(2) 0.1006(15) Uani 1 1 d . . . . .
H45A H 0.3944 0.1995 0.5637 0.151 Uiso 1 1 calc GR . . . .
H45B H 0.2690 0.1741 0.5416 0.151 Uiso 1 1 calc GR . . . .
H45C H 0.3404 0.1602 0.6151 0.151 Uiso 1 1 calc GR . . . .
C46 C 0.4625(3) 0.3572(2) 0.55244(14) 0.0961(15) Uani 1 1 d D . . . .
H46A H 0.4963 0.3945 0.5481 0.115 Uiso 0.75 1 calc R . P C 1
H46B H 0.5250 0.3331 0.5752 0.115 Uiso 0.75 1 calc R . P C 1
H46C H 0.4669 0.3933 0.5289 0.115 Uiso 0.25 1 calc R . P D 2
H46D H 0.5389 0.3499 0.5794 0.115 Uiso 0.25 1 calc R . P D 2
B1 B 0.3717(2) 0.36389(12) 0.60519(12) 0.0397(5) Uani 1 1 d D . . . .
B2 B 0.4055(2) 0.23304(11) 0.73658(18) 0.0491(7) Uani 1 1 d D . . . .
O1 O 0.3843(6) 0.4147(3) 0.6567(4) 0.0396(16) Uani 0.5 1 d D . P E 1
O4 O 0.3888(13) 0.17518(18) 0.7336(5) 0.059(2) Uani 0.5 1 d D U P F 1
C28 C 0.5198(7) 0.5695(3) 0.7708(4) 0.0831(19) Uani 0.55 1 d D U P G 1
H28A H 0.5007 0.5470 0.7293 0.125 Uiso 0.55 1 calc GR . P G 1
H28B H 0.5936 0.5879 0.7709 0.125 Uiso 0.55 1 calc GR . P G 1
H28C H 0.4604 0.5977 0.7721 0.125 Uiso 0.55 1 calc GR . P G 1
C29 C 0.5892(5) 0.5678(3) 0.8983(4) 0.0721(16) Uani 0.55 1 d D U P G 1
H29A H 0.5395 0.5993 0.9049 0.108 Uiso 0.55 1 calc GR . P G 1
H29B H 0.6616 0.5818 0.8871 0.108 Uiso 0.55 1 calc GR . P G 1
H29C H 0.6044 0.5457 0.9403 0.108 Uiso 0.55 1 calc GR . P G 1
C30 C 0.2915(6) 0.4556(2) 0.6320(3) 0.0579(15) Uani 0.578(7) 1 d D U P E 1
C31 C 0.1929(8) 0.4172(4) 0.5970(5) 0.066(2) Uani 0.578(7) 1 d D U P E 1
C32 C 0.2526(6) 0.4871(3) 0.6926(3) 0.082(2) Uani 0.578(7) 1 d D U P E 1
H32A H 0.2327 0.4601 0.7257 0.123 Uiso 0.578(7) 1 calc GR . P E 1
H32B H 0.1858 0.5102 0.6756 0.123 Uiso 0.578(7) 1 calc GR . P E 1
H32C H 0.3150 0.5110 0.7146 0.123 Uiso 0.578(7) 1 calc GR . P E 1
C33 C 0.3311(6) 0.4989(2) 0.5819(4) 0.0720(19) Uani 0.578(7) 1 d D U P E 1
H33A H 0.4018 0.5169 0.6039 0.108 Uiso 0.578(7) 1 calc GR . P E 1
H33B H 0.2715 0.5271 0.5701 0.108 Uiso 0.578(7) 1 calc GR . P E 1
H33C H 0.3448 0.4798 0.5405 0.108 Uiso 0.578(7) 1 calc GR . P E 1
C34 C 0.1217(5) 0.3869(3) 0.6446(3) 0.0660(18) Uani 0.578(7) 1 d D . P E 1
H34A H 0.0760 0.3574 0.6191 0.099 Uiso 0.578(7) 1 calc GR . P E 1
H34B H 0.0708 0.4136 0.6618 0.099 Uiso 0.578(7) 1 calc GR . P E 1
H34C H 0.1732 0.3704 0.6830 0.099 Uiso 0.578(7) 1 calc GR . P E 1
C35 C 0.1129(8) 0.4388(4) 0.5308(4) 0.075(2) Uani 0.578(7) 1 d D . P E 1
H35A H 0.1589 0.4462 0.4951 0.113 Uiso 0.578(7) 1 calc GR . P E 1
H35B H 0.0748 0.4732 0.5414 0.113 Uiso 0.578(7) 1 calc GR . P E 1
H35C H 0.0552 0.4105 0.5149 0.113 Uiso 0.578(7) 1 calc GR . P E 1
C36 C 0.5124(11) 0.2069(5) 0.8351(7) 0.055(3) Uani 0.5 1 d D . P F 1
C37 C 0.4277(10) 0.1587(4) 0.8055(7) 0.061(3) Uani 0.5 1 d D . P F 1
C38 C 0.6379(8) 0.1983(6) 0.8254(11) 0.077(4) Uani 0.5 1 d D . P F 1
H38A H 0.6696 0.1657 0.8517 0.116 Uiso 0.5 1 calc R . P F 1
H38B H 0.6409 0.1922 0.7770 0.116 Uiso 0.5 1 calc R . P F 1
H38C H 0.6828 0.2314 0.8413 0.116 Uiso 0.5 1 calc R . P F 1
C39 C 0.511(2) 0.2225(5) 0.9100(7) 0.078(4) Uani 0.5 1 d D . P F 1
H39A H 0.5705 0.2505 0.9245 0.117 Uiso 0.5 1 calc GR . P F 1
H39B H 0.5264 0.1893 0.9386 0.117 Uiso 0.5 1 calc GR . P F 1
H39C H 0.4363 0.2378 0.9146 0.117 Uiso 0.5 1 calc GR . P F 1
C40 C 0.3193(13) 0.1551(8) 0.8388(9) 0.086(4) Uani 0.5 1 d D . P F 1
H40A H 0.2835 0.1919 0.8381 0.129 Uiso 0.5 1 calc GR . P F 1
H40B H 0.3401 0.1425 0.8861 0.129 Uiso 0.5 1 calc GR . P F 1
H40C H 0.2655 0.1286 0.8135 0.129 Uiso 0.5 1 calc GR . P F 1
C41 C 0.4819(13) 0.0993(4) 0.8032(7) 0.089(4) Uani 0.5 1 d D . P F 1
H41A H 0.4255 0.0738 0.7782 0.133 Uiso 0.5 1 calc GR . P F 1
H41B H 0.5054 0.0855 0.8498 0.133 Uiso 0.5 1 calc GR . P F 1
H41C H 0.5488 0.1014 0.7801 0.133 Uiso 0.5 1 calc GR . P F 1
C47 C 0.4289(5) 0.3353(2) 0.48208(18) 0.0936(17) Uani 0.75 1 d D . P H 1
H47A H 0.3628 0.3569 0.4588 0.112 Uiso 0.75 1 calc R . P H 1
H47B H 0.4042 0.2960 0.4847 0.112 Uiso 0.75 1 calc R . P H 1
C48 C 0.5255(4) 0.3380(2) 0.4393(2) 0.0800(12) Uani 0.75 1 d D . P H 1
H48A H 0.5372 0.3773 0.4268 0.096 Uiso 0.75 1 calc R . P H 1
H48B H 0.5973 0.3246 0.4671 0.096 Uiso 0.75 1 calc R . P H 1
C49 C 0.5004(6) 0.3039(4) 0.3759(3) 0.147(3) Uani 0.75 1 d D . P H 1
H49A H 0.5513 0.3152 0.3442 0.221 Uiso 0.75 1 calc GR . P H 1
H49B H 0.4208 0.3097 0.3546 0.221 Uiso 0.75 1 calc GR . P H 1
H49C H 0.5127 0.2644 0.3874 0.221 Uiso 0.75 1 calc GR . P H 1
O1A O 0.4113(6) 0.4183(3) 0.6453(4) 0.0438(19) Uani 0.5 1 d D . P E 2
O4A O 0.3859(15) 0.1781(2) 0.7558(5) 0.072(3) Uani 0.5 1 d D U P F 2
C28A C 0.4920(9) 0.5860(3) 0.8102(7) 0.109(3) Uani 0.45 1 d D U P G 2
H28D H 0.4175 0.5835 0.7805 0.163 Uiso 0.45 1 calc GR . P G 2
H28E H 0.5489 0.6004 0.7840 0.163 Uiso 0.45 1 calc GR . P G 2
H28F H 0.4862 0.6112 0.8483 0.163 Uiso 0.45 1 calc GR . P G 2
C29A C 0.6081(7) 0.5247(4) 0.9088(5) 0.097(3) Uani 0.45 1 d D U P G 2
H29D H 0.5658 0.5360 0.9449 0.145 Uiso 0.45 1 calc GR . P G 2
H29E H 0.6746 0.5490 0.9094 0.145 Uiso 0.45 1 calc GR . P G 2
H29F H 0.6338 0.4860 0.9163 0.145 Uiso 0.45 1 calc GR . P G 2
C30A C 0.3373(7) 0.4617(3) 0.6136(5) 0.060(2) Uani 0.422(7) 1 d D U P E 2
C31A C 0.2199(10) 0.4269(5) 0.5994(6) 0.061(3) Uani 0.422(7) 1 d D U P E 2
C32A C 0.3451(8) 0.5089(3) 0.6673(5) 0.079(3) Uani 0.422(7) 1 d D U P E 2
H32D H 0.2909 0.5386 0.6505 0.119 Uiso 0.422(7) 1 calc GR . P E 2
H32E H 0.4229 0.5241 0.6754 0.119 Uiso 0.422(7) 1 calc GR . P E 2
H32F H 0.3265 0.4940 0.7100 0.119 Uiso 0.422(7) 1 calc GR . P E 2
C33A C 0.3780(6) 0.4806(4) 0.5485(4) 0.062(2) Uani 0.422(7) 1 d D U P E 2
H33D H 0.3722 0.4495 0.5161 0.094 Uiso 0.422(7) 1 calc GR . P E 2
H33E H 0.4577 0.4929 0.5592 0.094 Uiso 0.422(7) 1 calc GR . P E 2
H33F H 0.3302 0.5115 0.5282 0.094 Uiso 0.422(7) 1 calc GR . P E 2
C34A C 0.1637(7) 0.4220(4) 0.6654(4) 0.061(2) Uani 0.422(7) 1 d D . P E 2
H34D H 0.0954 0.3984 0.6559 0.092 Uiso 0.422(7) 1 calc GR . P E 2
H34E H 0.1421 0.4591 0.6793 0.092 Uiso 0.422(7) 1 calc GR . P E 2
H34F H 0.2185 0.4053 0.7021 0.092 Uiso 0.422(7) 1 calc GR . P E 2
C35A C 0.1265(8) 0.4596(4) 0.5489(5) 0.050(2) Uani 0.422(7) 1 d D . P E 2
H35D H 0.1504 0.4622 0.5041 0.075 Uiso 0.422(7) 1 calc GR . P E 2
H35E H 0.1177 0.4972 0.5667 0.075 Uiso 0.422(7) 1 calc GR . P E 2
H35F H 0.0534 0.4398 0.5446 0.075 Uiso 0.422(7) 1 calc GR . P E 2
C36A C 0.5159(11) 0.2173(5) 0.8490(7) 0.059(4) Uani 0.5 1 d D . P F 2
C37A C 0.4283(11) 0.1675(4) 0.8289(7) 0.074(4) Uani 0.5 1 d D . P F 2
C38A C 0.6392(13) 0.2029(9) 0.8383(12) 0.097(6) Uani 0.5 1 d D . P F 2
H38D H 0.6732 0.1765 0.8735 0.146 Uiso 0.5 1 calc R . P F 2
H38E H 0.6371 0.1860 0.7932 0.146 Uiso 0.5 1 calc R . P F 2
H38F H 0.6853 0.2369 0.8414 0.146 Uiso 0.5 1 calc R . P F 2
C39A C 0.5171(19) 0.2423(5) 0.9197(6) 0.081(4) Uani 0.5 1 d D . P F 2
H39D H 0.5637 0.2762 0.9243 0.122 Uiso 0.5 1 calc GR . P F 2
H39E H 0.5495 0.2153 0.9545 0.122 Uiso 0.5 1 calc GR . P F 2
H39F H 0.4387 0.2515 0.9256 0.122 Uiso 0.5 1 calc GR . P F 2
C40A C 0.3211(16) 0.1693(10) 0.8639(10) 0.117(8) Uani 0.5 1 d D . P F 2
H40D H 0.3441 0.1653 0.9133 0.175 Uiso 0.5 1 calc GR . P F 2
H40E H 0.2695 0.1387 0.8467 0.175 Uiso 0.5 1 calc GR . P F 2
H40F H 0.2817 0.2050 0.8540 0.175 Uiso 0.5 1 calc GR . P F 2
C41A C 0.4897(16) 0.1099(5) 0.8399(9) 0.133(7) Uani 0.5 1 d D . P F 2
H41D H 0.5526 0.1085 0.8135 0.199 Uiso 0.5 1 calc GR . P F 2
H41E H 0.4350 0.0801 0.8246 0.199 Uiso 0.5 1 calc GR . P F 2
H41F H 0.5200 0.1049 0.8883 0.199 Uiso 0.5 1 calc GR . P F 2
C47A C 0.4378(16) 0.3123(5) 0.4989(5) 0.0936(17) Uani 0.25 1 d D . P H 2
H47C H 0.3613 0.3222 0.4738 0.112 Uiso 0.25 1 calc R . P H 2
H47D H 0.4259 0.2785 0.5253 0.112 Uiso 0.25 1 calc R . P H 2
C48A C 0.5010(13) 0.2910(6) 0.4438(5) 0.0800(12) Uani 0.25 1 d D . P H 2
H48C H 0.5843 0.2955 0.4592 0.096 Uiso 0.25 1 calc R . P H 2
H48D H 0.4852 0.2507 0.4368 0.096 Uiso 0.25 1 calc R . P H 2
C49A C 0.4677(17) 0.3209(10) 0.3771(5) 0.147(3) Uani 0.25 1 d D . P H 2
H49D H 0.5175 0.3089 0.3451 0.221 Uiso 0.25 1 calc GR . P H 2
H49E H 0.4759 0.3612 0.3845 0.221 Uiso 0.25 1 calc GR . P H 2
H49F H 0.3881 0.3122 0.3582 0.221 Uiso 0.25 1 calc GR . P H 2
C50 C -0.0717(7) 0.5797(3) 0.9213(5) 0.075(2) Uani 0.5 1 d D U P I -1
H50A H -0.0128 0.6086 0.9237 0.112 Uiso 0.5 1 calc GR . P I -1
H50B H -0.1391 0.5949 0.9374 0.112 Uiso 0.5 1 calc GR . P I -1
H50C H -0.0928 0.5671 0.8740 0.112 Uiso 0.5 1 calc GR . P I -1
C51 C -0.0248(5) 0.5300(3) 0.9665(3) 0.0524(12) Uani 0.5 1 d D U P I -1
C52 C 0.0666(8) 0.5378(5) 1.0197(4) 0.066(2) Uani 0.5 1 d D U P I -1
H52 H 0.0997 0.5737 1.0277 0.079 Uiso 0.5 1 calc R . P I -1
C53 C 0.1098(7) 0.4929(4) 1.0611(4) 0.0772(19) Uani 0.5 1 d D U P I -1
H53 H 0.1718 0.4989 1.0971 0.093 Uiso 0.5 1 calc R . P I -1
C54 C 0.0628(7) 0.4391(4) 1.0503(4) 0.0700(19) Uani 0.5 1 d D U P I -1
H54 H 0.0928 0.4091 1.0789 0.084 Uiso 0.5 1 calc R . P I -1
C55 C -0.0293(5) 0.4301(3) 0.9966(3) 0.0590(14) Uani 0.5 1 d D U P I -1
H55 H -0.0620 0.3942 0.9884 0.071 Uiso 0.5 1 calc R . P I -1
C56 C -0.0722(7) 0.4766(3) 0.9549(4) 0.0474(15) Uani 0.5 1 d D U P I -1
H56 H -0.1339 0.4711 0.9187 0.057 Uiso 0.5 1 calc R . P I -1
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'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Mg1 N2 94.03(7) . . ?
N1 Mg1 N3 137.93(8) . . ?
N1 Mg1 O1A 123.7(2) . . ?
N2 Mg1 N3 115.87(7) . . ?
O1 Mg1 N1 117.5(2) . . ?
O1 Mg1 N2 127.4(2) . . ?
O1 Mg1 N3 67.9(2) . . ?
O1A Mg1 N2 115.6(2) . . ?
O1A Mg1 N3 70.7(2) . . ?
B1 O2 C31A 104.1(5) . . ?
C31 O2 B1 116.0(4) . . ?
B2 O3 C36 101.0(5) . . ?
B2 O3 C36A 114.0(5) . . ?
C2 N1 Mg1 118.77(14) . . ?
C2 N1 C18 118.27(18) . . ?
C18 N1 Mg1 122.95(14) . . ?
C4 N2 Mg1 119.52(13) . . ?
C4 N2 C6 119.49(16) . . ?
C6 N2 Mg1 120.95(13) . . ?
C42 N3 Mg1 137.51(16) . . ?
C42 N3 B1 130.05(19) . . ?
B1 N3 Mg1 92.13(12) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N1 C2 C1 119.5(2) . . ?
N1 C2 C3 125.0(2) . . ?
C3 C2 C1 115.6(2) . . ?
C2 C3 H3 115.0 . . ?
C2 C3 C4 130.1(2) . . ?
C4 C3 H3 115.0 . . ?
N2 C4 C3 124.25(18) . . ?
N2 C4 C5 120.7(2) . . ?
C3 C4 C5 115.04(19) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 N2 117.86(19) . . ?
C11 C6 N2 121.7(2) . . ?
C11 C6 C7 120.3(2) . . ?
C6 C7 C12 121.3(2) . . ?
C8 C7 C6 118.4(3) . . ?
C8 C7 C12 120.3(3) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 C7 121.7(3) . . ?
C9 C8 H8 119.1 . . ?
C8 C9 H9 120.1 . . ?
C10 C9 C8 119.8(3) . . ?
C10 C9 H9 120.1 . . ?
C9 C10 H10 119.2 . . ?
C9 C10 C11 121.5(3) . . ?
C11 C10 H10 119.2 . . ?
C6 C11 C10 118.3(3) . . ?
C6 C11 C15 122.7(2) . . ?
C10 C11 C15 119.0(2) . . ?
C7 C12 H12 107.3 . . ?
C7 C12 C13 110.9(3) . . ?
C7 C12 C14 114.1(3) . . ?
C13 C12 H12 107.3 . . ?
C13 C12 C14 109.6(3) . . ?
C14 C12 H12 107.3 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15 108.0 . . ?
C11 C15 C16 111.7(3) . . ?
C11 C15 C17 112.1(3) . . ?
C16 C15 H15 108.0 . . ?
C16 C15 C17 109.0(3) . . ?
C17 C15 H15 108.0 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 N1 120.3(2) . . ?
C19 C18 C23 121.3(2) . . ?
C23 C18 N1 118.3(2) . . ?
C18 C19 C20 118.1(3) . . ?
C18 C19 C24 122.9(2) . . ?
C20 C19 C24 118.9(3) . . ?
C19 C20 H20 119.6 . . ?
C21 C20 C19 120.8(4) . . ?
C21 C20 H20 119.6 . . ?
C20 C21 H21 119.7 . . ?
C22 C21 C20 120.5(3) . . ?
C22 C21 H21 119.7 . . ?
C21 C22 H22 119.4 . . ?
C21 C22 C23 121.2(4) . . ?
C23 C22 H22 119.4 . . ?
C18 C23 C27 123.1(2) . . ?
C22 C23 C18 118.0(3) . . ?
C22 C23 C27 118.9(3) . . ?
C19 C24 H24 106.9 . . ?
C19 C24 C25 112.4(3) . . ?
C19 C24 C26 113.9(3) . . ?
C25 C24 H24 106.9 . . ?
C26 C24 H24 106.9 . . ?
C26 C24 C25 109.3(3) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27 106.5 . . ?
C23 C27 H27A 109.8 . . ?
C23 C27 C28 118.0(4) . . ?
C23 C27 C29 114.9(3) . . ?
C23 C27 C29A 102.6(5) . . ?
C28 C27 H27 106.5 . . ?
C29 C27 H27 106.5 . . ?
C29 C27 C28 103.6(4) . . ?
C28A C27 C23 105.7(5) . . ?
C28A C27 H27A 109.8 . . ?
C28A C27 C29A 118.8(6) . . ?
C29A C27 H27A 109.8 . . ?
N3 C42 C43 123.1(2) . . ?
N3 C42 B2 116.3(2) . . ?
C43 C42 B2 120.6(2) . . ?
C42 C43 H43 108.0 . . ?
C42 C43 C44 110.1(2) . . ?
C42 C43 C45 111.2(3) . . ?
C44 C43 H43 108.0 . . ?
C44 C43 C45 111.4(3) . . ?
C45 C43 H43 108.0 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
H46A C46 H46B 106.6 . . ?
H46C C46 H46D 107.3 . . ?
B1 C46 H46A 106.7 . . ?
B1 C46 H46B 106.7 . . ?
B1 C46 H46C 108.1 . . ?
B1 C46 H46D 108.1 . . ?
C47 C46 H46A 106.7 . . ?
C47 C46 H46B 106.7 . . ?
C47 C46 B1 122.5(3) . . ?
C47A C46 H46C 108.1 . . ?
C47A C46 H46D 108.1 . . ?
C47A C46 B1 116.9(6) . . ?
O2 B1 N3 119.17(19) . . ?
O2 B1 C46 113.3(2) . . ?
O2 B1 O1 99.6(3) . . ?
O2 B1 O1A 107.2(3) . . ?
N3 B1 C46 110.9(2) . . ?
O1 B1 N3 93.0(3) . . ?
O1 B1 C46 119.4(3) . . ?
O1A B1 N3 100.5(3) . . ?
O1A B1 C46 103.7(4) . . ?
O3 B2 C42 122.0(2) . . ?
O3 B2 O4 120.9(5) . . ?
O3 B2 O4A 106.1(5) . . ?
O4 B2 C42 116.7(5) . . ?
O4A B2 C42 131.6(6) . . ?
B1 O1 Mg1 96.6(3) . . ?
C30 O1 Mg1 151.5(6) . . ?
C30 O1 B1 107.8(5) . . ?
B2 O4 C37 101.8(7) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
O1 C30 C31 102.5(6) . . ?
O1 C30 C32 111.1(5) . . ?
O1 C30 C33 111.4(6) . . ?
C31 C30 C33 112.9(5) . . ?
C32 C30 C31 109.7(7) . . ?
C32 C30 C33 109.2(5) . . ?
O2 C31 C30 102.6(6) . . ?
O2 C31 C34 103.3(6) . . ?
O2 C31 C35 102.1(7) . . ?
C30 C31 C35 118.9(7) . . ?
C34 C31 C30 116.6(7) . . ?
C34 C31 C35 110.5(7) . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C31 C35 H35A 109.5 . . ?
C31 C35 H35B 109.5 . . ?
C31 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
O3 C36 C37 104.5(8) . . ?
O3 C36 C38 106.0(8) . . ?
O3 C36 C39 106.5(10) . . ?
C38 C36 C37 114.8(10) . . ?
C39 C36 C37 115.8(10) . . ?
C39 C36 C38 108.3(12) . . ?
O4 C37 C36 104.1(8) . . ?
O4 C37 C40 106.2(10) . . ?
O4 C37 C41 106.2(9) . . ?
C40 C37 C36 113.8(11) . . ?
C40 C37 C41 109.6(10) . . ?
C41 C37 C36 116.0(9) . . ?
C36 C38 H38A 109.5 . . ?
C36 C38 H38B 109.5 . . ?
C36 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C36 C39 H39A 109.5 . . ?
C36 C39 H39B 109.5 . . ?
C36 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37 C40 H40A 109.5 . . ?
C37 C40 H40B 109.5 . . ?
C37 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C41 H41A 109.5 . . ?
C37 C41 H41B 109.5 . . ?
C37 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C46 C47 H47A 108.9 . . ?
C46 C47 H47B 108.9 . . ?
C46 C47 C48 113.4(5) . . ?
H47A C47 H47B 107.7 . . ?
C48 C47 H47A 108.9 . . ?
C48 C47 H47B 108.9 . . ?
C47 C48 H48A 109.1 . . ?
C47 C48 H48B 109.1 . . ?
H48A C48 H48B 107.9 . . ?
C49 C48 C47 112.4(5) . . ?
C49 C48 H48A 109.1 . . ?
C49 C48 H48B 109.1 . . ?
C48 C49 H49A 109.5 . . ?
C48 C49 H49B 109.5 . . ?
C48 C49 H49C 109.5 . . ?
H49A C49 H49B 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
B1 O1A Mg1 94.7(3) . . ?
C30A O1A Mg1 150.6(7) . . ?
C30A O1A B1 105.7(6) . . ?
B2 O4A C37A 112.6(7) . . ?
C27 C28A H28D 109.5 . . ?
C27 C28A H28E 109.5 . . ?
C27 C28A H28F 109.5 . . ?
H28D C28A H28E 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C27 C29A H29D 109.5 . . ?
C27 C29A H29E 109.5 . . ?
C27 C29A H29F 109.5 . . ?
H29D C29A H29E 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
O1A C30A C31A 98.7(6) . . ?
O1A C30A C32A 105.3(7) . . ?
O1A C30A C33A 109.5(7) . . ?
C32A C30A C31A 116.9(8) . . ?
C33A C30A C31A 113.0(7) . . ?
C33A C30A C32A 112.1(7) . . ?
O2 C31A C30A 103.9(7) . . ?
O2 C31A C34A 115.3(8) . . ?
O2 C31A C35A 113.0(8) . . ?
C34A C31A C30A 111.5(8) . . ?
C34A C31A C35A 102.7(8) . . ?
C35A C31A C30A 110.6(8) . . ?
C30A C32A H32D 109.5 . . ?
C30A C32A H32E 109.5 . . ?
C30A C32A H32F 109.5 . . ?
H32D C32A H32E 109.5 . . ?
H32D C32A H32F 109.5 . . ?
H32E C32A H32F 109.5 . . ?
C30A C33A H33D 109.5 . . ?
C30A C33A H33E 109.5 . . ?
C30A C33A H33F 109.5 . . ?
H33D C33A H33E 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 109.5 . . ?
C31A C34A H34D 109.5 . . ?
C31A C34A H34E 109.5 . . ?
C31A C34A H34F 109.5 . . ?
H34D C34A H34E 109.5 . . ?
H34D C34A H34F 109.5 . . ?
H34E C34A H34F 109.5 . . ?
C31A C35A H35D 109.5 . . ?
C31A C35A H35E 109.5 . . ?
C31A C35A H35F 109.5 . . ?
H35D C35A H35E 109.5 . . ?
H35D C35A H35F 109.5 . . ?
H35E C35A H35F 109.5 . . ?
O3 C36A C37A 99.0(7) . . ?
O3 C36A C38A 106.0(10) . . ?
O3 C36A C39A 112.0(9) . . ?
C38A C36A C37A 112.9(12) . . ?
C39A C36A C37A 115.7(10) . . ?
C39A C36A C38A 110.3(12) . . ?
O4A C37A C36A 102.8(8) . . ?
O4A C37A C40A 105.4(11) . . ?
O4A C37A C41A 111.4(11) . . ?
C40A C37A C36A 114.7(12) . . ?
C40A C37A C41A 111.1(11) . . ?
C41A C37A C36A 111.1(10) . . ?
C36A C38A H38D 109.5 . . ?
C36A C38A H38E 109.5 . . ?
C36A C38A H38F 109.5 . . ?
H38D C38A H38E 109.5 . . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?
C36A C39A H39D 109.5 . . ?
C36A C39A H39E 109.5 . . ?
C36A C39A H39F 109.5 . . ?
H39D C39A H39E 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
C37A C40A H40D 109.5 . . ?
C37A C40A H40E 109.5 . . ?
C37A C40A H40F 109.5 . . ?
H40D C40A H40E 109.5 . . ?
H40D C40A H40F 109.5 . . ?
H40E C40A H40F 109.5 . . ?
C37A C41A H41D 109.5 . . ?
C37A C41A H41E 109.5 . . ?
C37A C41A H41F 109.5 . . ?
H41D C41A H41E 109.5 . . ?
H41D C41A H41F 109.5 . . ?
H41E C41A H41F 109.5 . . ?
C46 C47A H47C 103.8 . . ?
C46 C47A H47D 103.8 . . ?
C46 C47A C48A 133.6(12) . . ?
H47C C47A H47D 105.4 . . ?
C48A C47A H47C 103.8 . . ?
C48A C47A H47D 103.8 . . ?
C47A C48A H48C 109.0 . . ?
C47A C48A H48D 109.0 . . ?
H48C C48A H48D 107.8 . . ?
C49A C48A C47A 112.8(8) . . ?
C49A C48A H48C 109.0 . . ?
C49A C48A H48D 109.0 . . ?
C48A C49A H49D 109.5 . . ?
C48A C49A H49E 109.5 . . ?
C48A C49A H49F 109.5 . . ?
H49D C49A H49E 109.5 . . ?
H49D C49A H49F 109.5 . . ?
H49E C49A H49F 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C51 C50 H50A 109.5 . . ?
C51 C50 H50B 109.5 . . ?
C51 C50 H50C 109.5 . . ?
C52 C51 C50 119.9(7) . . ?
C52 C51 C56 119.1(6) . . ?
C56 C51 C50 121.0(6) . . ?
C51 C52 H52 119.8 . . ?
C51 C52 C53 120.4(8) . . ?
C53 C52 H52 119.8 . . ?
C52 C53 H53 119.4 . . ?
C52 C53 C54 121.2(8) . . ?
C54 C53 H53 119.4 . . ?
C53 C54 H54 120.3 . . ?
C53 C54 C55 119.5(8) . . ?
C55 C54 H54 120.3 . . ?
C54 C55 H55 120.8 . . ?
C54 C55 C56 118.4(7) . . ?
C56 C55 H55 120.8 . . ?
C51 C56 C55 121.4(7) . . ?
C51 C56 H56 119.3 . . ?
C55 C56 H56 119.3 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 N1 2.0463(17) . ?
Mg1 N2 2.0640(16) . ?
Mg1 N3 2.0784(17) . ?
Mg1 O1 1.982(6) . ?
Mg1 O1A 2.049(6) . ?
O2 B1 1.446(3) . ?
O2 C31 1.396(9) . ?
O2 C31A 1.462(11) . ?
O3 B2 1.357(4) . ?
O3 C36 1.488(10) . ?
O3 C36A 1.480(10) . ?
N1 C2 1.329(3) . ?
N1 C18 1.445(3) . ?
N2 C4 1.322(3) . ?
N2 C6 1.442(2) . ?
N3 C42 1.276(3) . ?
N3 B1 1.576(3) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.520(3) . ?
C2 C3 1.400(3) . ?
C3 H3 0.9300 . ?
C3 C4 1.400(3) . ?
C4 C5 1.517(3) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.406(3) . ?
C6 C11 1.403(3) . ?
C7 C8 1.395(4) . ?
C7 C12 1.509(4) . ?
C8 H8 0.9300 . ?
C8 C9 1.366(5) . ?
C9 H9 0.9300 . ?
C9 C10 1.364(5) . ?
C10 H10 0.9300 . ?
C10 C11 1.403(3) . ?
C11 C15 1.504(4) . ?
C12 H12 0.9800 . ?
C12 C13 1.514(6) . ?
C12 C14 1.515(5) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15 0.9800 . ?
C15 C16 1.527(4) . ?
C15 C17 1.539(4) . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.400(4) . ?
C18 C23 1.409(4) . ?
C19 C20 1.405(4) . ?
C19 C24 1.510(5) . ?
C20 H20 0.9300 . ?
C20 C21 1.377(6) . ?
C21 H21 0.9300 . ?
C21 C22 1.373(6) . ?
C22 H22 0.9300 . ?
C22 C23 1.399(4) . ?
C23 C27 1.519(5) . ?
C24 H24 0.9800 . ?
C24 C25 1.545(4) . ?
C24 C26 1.531(5) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27 0.9800 . ?
C27 H27A 0.9800 . ?
C27 C28 1.589(8) . ?
C27 C29 1.572(6) . ?
C27 C28A 1.463(10) . ?
C27 C29A 1.554(10) . ?
C42 C43 1.523(3) . ?
C42 B2 1.584(4) . ?
C43 H43 0.9800 . ?
C43 C44 1.529(4) . ?
C43 C45 1.534(4) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C46 H46A 0.9700 . ?
C46 H46B 0.9700 . ?
C46 H46C 0.9700 . ?
C46 H46D 0.9700 . ?
C46 B1 1.596(4) . ?
C46 C47 1.457(4) . ?
C46 C47A 1.481(5) . ?
B1 O1 1.552(8) . ?
B1 O1A 1.530(9) . ?
B2 O4 1.374(4) . ?
B2 O4A 1.375(4) . ?
O1 C30 1.466(8) . ?
O4 C37 1.451(11) . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C31 1.529(10) . ?
C30 C32 1.523(8) . ?
C30 C33 1.532(8) . ?
C31 C34 1.519(9) . ?
C31 C35 1.546(9) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 C37 1.550(11) . ?
C36 C38 1.514(11) . ?
C36 C39 1.507(12) . ?
C37 C40 1.511(11) . ?
C37 C41 1.536(10) . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C47 H47A 0.9700 . ?
C47 H47B 0.9700 . ?
C47 C48 1.504(5) . ?
C48 H48A 0.9700 . ?
C48 H48B 0.9700 . ?
C48 C49 1.461(5) . ?
C49 H49A 0.9600 . ?
C49 H49B 0.9600 . ?
C49 H49C 0.9600 . ?
O1A C30A 1.410(9) . ?
O4A C37A 1.450(11) . ?
C28A H28D 0.9600 . ?
C28A H28E 0.9600 . ?
C28A H28F 0.9600 . ?
C29A H29D 0.9600 . ?
C29A H29E 0.9600 . ?
C29A H29F 0.9600 . ?
C30A C31A 1.574(12) . ?
C30A C32A 1.520(11) . ?
C30A C33A 1.492(10) . ?
C31A C34A 1.539(12) . ?
C31A C35A 1.544(11) . ?
C32A H32D 0.9600 . ?
C32A H32E 0.9600 . ?
C32A H32F 0.9600 . ?
C33A H33D 0.9600 . ?
C33A H33E 0.9600 . ?
C33A H33F 0.9600 . ?
C34A H34D 0.9600 . ?
C34A H34E 0.9600 . ?
C34A H34F 0.9600 . ?
C35A H35D 0.9600 . ?
C35A H35E 0.9600 . ?
C35A H35F 0.9600 . ?
C36A C37A 1.558(12) . ?
C36A C38A 1.519(11) . ?
C36A C39A 1.496(12) . ?
C37A C40A 1.516(12) . ?
C37A C41A 1.530(11) . ?
C38A H38D 0.9600 . ?
C38A H38E 0.9600 . ?
C38A H38F 0.9600 . ?
C39A H39D 0.9600 . ?
C39A H39E 0.9600 . ?
C39A H39F 0.9600 . ?
C40A H40D 0.9600 . ?
C40A H40E 0.9600 . ?
C40A H40F 0.9600 . ?
C41A H41D 0.9600 . ?
C41A H41E 0.9600 . ?
C41A H41F 0.9600 . ?
C47A H47C 0.9700 . ?
C47A H47D 0.9700 . ?
C47A C48A 1.483(5) . ?
C48A H48C 0.9700 . ?
C48A H48D 0.9700 . ?
C48A C49A 1.473(5) . ?
C49A H49D 0.9600 . ?
C49A H49E 0.9600 . ?
C49A H49F 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C50 C51 1.509(10) . ?
C51 C52 1.370(9) . ?
C51 C56 1.375(8) . ?
C52 H52 0.9300 . ?
C52 C53 1.373(10) . ?
C53 H53 0.9300 . ?
C53 C54 1.381(10) . ?
C54 H54 0.9300 . ?
C54 C55 1.385(8) . ?
C55 H55 0.9300 . ?
C55 C56 1.403(9) . ?
C56 H56 0.9300 . ?
