#------------------------------------------------------------------------------
#$Date: 2021-02-05 00:10:09 +0100 (vie 05 de feb de 2021) $
#$Revision: 261650 $
#$URL: svn://www.crystallography.net/cod/cif/7/70/60/7706052.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_7706052
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         'C50 H83 B2 Mg N3 O4, C2.5 H6'
_chemical_formula_sum            'C52.5 H89 B2 Mg N3 O4'
_chemical_formula_weight         872.19
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2019-08-13
_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                 99.6600(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   36.7820(6)
_cell_length_b                   15.5738(2)
_cell_length_c                   19.0103(3)
_cell_measurement_reflns_used    12464
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      72.2810
_cell_measurement_theta_min      3.0800
_cell_volume                     10735.4(3)
_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      150.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.1150
_diffrn_detector_type            EosS2
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0473
_diffrn_reflns_av_unetI/netI     0.0434
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       45
_diffrn_reflns_limit_h_min       -45
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            45878
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.126
_diffrn_reflns_theta_min         3.088
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.612
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.81605
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.079
_exptl_crystal_description       block
_exptl_crystal_F_000             3832
_exptl_crystal_size_max          0.14
_exptl_crystal_size_mid          0.094
_exptl_crystal_size_min          0.092
_refine_diff_density_max         0.536
_refine_diff_density_min         -0.301
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     650
_refine_ls_number_reflns         10690
_refine_ls_number_restraints     14
_refine_ls_restrained_S_all      1.023
_refine_ls_R_factor_all          0.0652
_refine_ls_R_factor_gt           0.0509
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0734P)²+5.0077P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1311
_refine_ls_wR_factor_ref         0.1417
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8526
_reflns_number_total             10690
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt04016a2.cif
_cod_data_source_block           s19msh139_cpd_2
_cod_depositor_comments
'Adding full bibliography for 7706050--7706056.cif.'
_cod_original_formula_sum        'C52.50 H89 B2 Mg N3 O4'
_cod_database_code               7706052
_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
 O3-C36 \\sim O3-C36A
 with sigma of 0.02
 C37-C36 \\sim C37-C36A
 with sigma of 0.02
 C36-C38 \\sim C36A-C38A
 with sigma of 0.02
 C36-C39 \\sim C36A-C39A
 with sigma of 0.02
 O3-C38 \\sim O3-C38A
 with sigma of 0.04
 O3-C39 \\sim O3-C39A
 with sigma of 0.04
 C37-C38 \\sim C37-C38A
 with sigma of 0.04
 C37-C39 \\sim C37-C39A
 with sigma of 0.04
 C38-C39 \\sim C38A-C39A
 with sigma of 0.04
 C37-C41 \\sim C37-C41A
 with sigma of 0.02
 C37-C40 \\sim C37-C40A
 with sigma of 0.02
 C37-C36A \\sim C37-C36
 with sigma of 0.005
 C51-H51_$1 \\sim C51-H51
 with sigma of 0.005
 C52-C53 \\sim C52-C53A
 with sigma of 0.02
3. Others
 Fixed Sof: C36(0.75) C38(0.75) H38A(0.75) H38B(0.75) H38C(0.75) C39(0.75)
 H39A(0.75) H39B(0.75) H39C(0.75) C40(0.75) H40A(0.75) H40B(0.75) H40C(0.75)
 C41(0.75) H41A(0.75) H41B(0.75) H41C(0.75) C36A(0.25) C38A(0.25) H38D(0.25)
 H38E(0.25) H38F(0.25) C39A(0.25) H39D(0.25) H39E(0.25) H39F(0.25) C40A(0.25)
 H40D(0.25) H40E(0.25) H40F(0.25) C41A(0.25) H41D(0.25) H41E(0.25) H41F(0.25)
 H52A(0.5) H52B(0.5) H52C(0.5) H52D(0.5) C53(0.5) H53A(0.5) H53B(0.5) H53C(0.5)
 C53A(0.5) H53D(0.5) H53E(0.5) H53F(0.5)
4.a Ternary CH refined with riding coordinates:
 C12(H12), C15(H15), C24(H24), C27(H27)
4.b Secondary CH2 refined with riding coordinates:
 C47(H47A,H47B), C48(H48A,H48B), C49(H49A,H49B), C52(H52A,H52B), C52(H52C,H52D)
4.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C9(H9), C10(H10), C20(H20), C21(H21), C22(H22)
4.d Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C),
 C16(H16A,H16B,H16C), C17(H17A,H17B,H17C), C25(H25A,H25B,H25C), C26(H26A,H26B,
 H26C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C32(H32A,H32B,H32C), C33(H33A,
 H33B,H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C44(H44A,H44B,H44C),
 C45(H45A,H45B,H45C), C46(H46A,H46B,H46C), C50(H50A,H50B,H50C), C38(H38A,H38B,
 H38C), C39(H39A,H39B,H39C), C40(H40A,H40B,H40C), C41(H41A,H41B,H41C),
 C38A(H38D,H38E,H38F), C39A(H39D,H39E,H39F), C40A(H40D,H40E,H40F), C41A(H41D,
 H41E,H41F), C53(H53A,H53B,H53C), C53A(H53D,H53E,H53F)
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.38644(2) 0.74342(3) 0.33845(2) 0.02485(12) Uani 1 1 d . . . . .
O1 O 0.33684(3) 0.70927(7) 0.35990(6) 0.0307(2) Uani 1 1 d . . . . .
O2 O 0.31654(3) 0.56519(8) 0.35135(6) 0.0345(3) Uani 1 1 d . . . . .
O3 O 0.36794(4) 0.38920(7) 0.35448(7) 0.0371(3) Uani 1 1 d D . . . .
O4 O 0.34848(4) 0.43562(8) 0.24032(7) 0.0382(3) Uani 1 1 d . . . . .
N1 N 0.42185(4) 0.81588(8) 0.41045(6) 0.0266(3) Uani 1 1 d . . . . .
N2 N 0.39654(4) 0.81135(8) 0.24944(7) 0.0270(3) Uani 1 1 d . . . . .
N3 N 0.37866(3) 0.61240(8) 0.31847(7) 0.0266(3) Uani 1 1 d . . . . .
C1 C 0.47821(5) 0.90482(12) 0.44092(9) 0.0387(4) Uani 1 1 d . . . . .
H1A H 0.4701 0.9624 0.4475 0.058 Uiso 1 1 calc GR . . . .
H1B H 0.5011 0.9063 0.4230 0.058 Uiso 1 1 calc GR . . . .
H1C H 0.4817 0.8751 0.4858 0.058 Uiso 1 1 calc GR . . . .
C2 C 0.44928(4) 0.85822(10) 0.38790(8) 0.0303(3) Uani 1 1 d . . . . .
C3 C 0.45346(5) 0.86755(11) 0.31655(9) 0.0340(3) Uani 1 1 d . . . . .
H3 H 0.4768 0.8852 0.3097 0.041 Uiso 1 1 calc R . . . .
C4 C 0.42793(5) 0.85434(11) 0.25340(8) 0.0318(3) Uani 1 1 d . . . . .
C5 C 0.43873(6) 0.89672(15) 0.18806(10) 0.0474(5) Uani 1 1 d . . . . .
H5A H 0.4549 0.8593 0.1676 0.071 Uiso 1 1 calc GR . . . .
H5B H 0.4511 0.9499 0.2016 0.071 Uiso 1 1 calc GR . . . .
H5C H 0.4170 0.9077 0.1536 0.071 Uiso 1 1 calc GR . . . .
C6 C 0.41732(4) 0.83076(10) 0.48324(8) 0.0284(3) Uani 1 1 d . . . . .
C7 C 0.42861(4) 0.76763(10) 0.53571(8) 0.0301(3) Uani 1 1 d . . . . .
C8 C 0.42356(5) 0.78425(12) 0.60539(9) 0.0364(4) Uani 1 1 d . . . . .
H8 H 0.4312 0.7436 0.6407 0.044 Uiso 1 1 calc R . . . .
C9 C 0.40752(6) 0.85974(13) 0.62344(9) 0.0409(4) Uani 1 1 d . . . . .
H9 H 0.4047 0.8698 0.6704 0.049 Uiso 1 1 calc R . . . .
C10 C 0.39577(6) 0.91994(12) 0.57137(9) 0.0389(4) Uani 1 1 d . . . . .
H10 H 0.3843 0.9698 0.5833 0.047 Uiso 1 1 calc R . . . .
C11 C 0.40082(5) 0.90725(11) 0.50109(8) 0.0327(3) Uani 1 1 d . . . . .
C12 C 0.44526(5) 0.68274(11) 0.51738(8) 0.0325(3) Uani 1 1 d . . . . .
H12 H 0.4309 0.6631 0.4721 0.039 Uiso 1 1 calc R . . . .
C13 C 0.48529(5) 0.69141(12) 0.50636(10) 0.0392(4) Uani 1 1 d . . . . .
H13A H 0.4865 0.7288 0.4667 0.059 Uiso 1 1 calc GR . . . .
H13B H 0.4947 0.6359 0.4969 0.059 Uiso 1 1 calc GR . . . .
H13C H 0.4998 0.7150 0.5486 0.059 Uiso 1 1 calc GR . . . .
C14 C 0.44288(6) 0.61227(12) 0.57280(10) 0.0417(4) Uani 1 1 d . . . . .
H14A H 0.4590 0.6263 0.6165 0.062 Uiso 1 1 calc GR . . . .
H14B H 0.4502 0.5583 0.5551 0.062 Uiso 1 1 calc GR . . . .
H14C H 0.4180 0.6081 0.5815 0.062 Uiso 1 1 calc GR . . . .
C15 C 0.38741(6) 0.97721(11) 0.44675(9) 0.0389(4) Uani 1 1 d . . . . .
H15 H 0.3958 0.9630 0.4019 0.047 Uiso 1 1 calc R . . . .
C16 C 0.40311(7) 1.06520(13) 0.47177(12) 0.0530(5) Uani 1 1 d . . . . .
H16A H 0.3920 1.0844 0.5112 0.079 Uiso 1 1 calc GR . . . .
H16B H 0.3979 1.1056 0.4333 0.079 Uiso 1 1 calc GR . . . .
H16C H 0.4293 1.0607 0.4865 0.079 Uiso 1 1 calc GR . . . .
C17 C 0.34537(6) 0.98176(14) 0.43247(11) 0.0500(5) Uani 1 1 d . . . . .
H17A H 0.3355 0.9283 0.4125 0.075 Uiso 1 1 calc GR . . . .
H17B H 0.3376 1.0275 0.3995 0.075 Uiso 1 1 calc GR . . . .
H17C H 0.3366 0.9924 0.4764 0.075 Uiso 1 1 calc GR . . . .
C18 C 0.37109(4) 0.81344(10) 0.18281(8) 0.0289(3) Uani 1 1 d . . . . .
C19 C 0.34054(5) 0.86867(11) 0.17739(9) 0.0335(3) Uani 1 1 d . . . . .
C20 C 0.31543(6) 0.87086(14) 0.11379(10) 0.0457(4) Uani 1 1 d . . . . .
H20 H 0.2954 0.9080 0.1095 0.055 Uiso 1 1 calc R . . . .
C21 C 0.31986(6) 0.81877(15) 0.05699(10) 0.0501(5) Uani 1 1 d . . . . .
H21 H 0.3030 0.8210 0.0148 0.060 Uiso 1 1 calc R . . . .
C22 C 0.34936(6) 0.76365(13) 0.06322(9) 0.0430(4) Uani 1 1 d . . . . .
H22 H 0.3519 0.7281 0.0251 0.052 Uiso 1 1 calc R . . . .
C23 C 0.37562(5) 0.75968(11) 0.12546(8) 0.0342(3) Uani 1 1 d . . . . .
C24 C 0.33478(5) 0.92661(12) 0.23907(9) 0.0364(4) Uani 1 1 d . . . . .
H24 H 0.3473 0.8987 0.2827 0.044 Uiso 1 1 calc R . . . .
C25 C 0.35358(10) 1.01199(16) 0.23473(15) 0.0760(9) Uani 1 1 d . . . . .
H25A H 0.3789 1.0027 0.2303 0.114 Uiso 1 1 calc GR . . . .
H25B H 0.3524 1.0445 0.2772 0.114 Uiso 1 1 calc GR . . . .
H25C H 0.3414 1.0431 0.1939 0.114 Uiso 1 1 calc GR . . . .
C26 C 0.29478(6) 0.9343(2) 0.24684(14) 0.0664(7) Uani 1 1 d . . . . .
H26A H 0.2816 0.9653 0.2069 0.100 Uiso 1 1 calc GR . . . .
H26B H 0.2929 0.9645 0.2901 0.100 Uiso 1 1 calc GR . . . .
H26C H 0.2843 0.8780 0.2484 0.100 Uiso 1 1 calc GR . . . .
C27 C 0.40756(6) 0.69712(13) 0.12756(10) 0.0451(4) Uani 1 1 d . . . . .
H27 H 0.4244 0.7049 0.1728 0.054 Uiso 1 1 calc R . . . .
C28 C 0.42944(8) 0.71340(18) 0.06547(15) 0.0658(6) Uani 1 1 d . . . . .
H28A H 0.4142 0.6994 0.0209 0.099 Uiso 1 1 calc GR . . . .
H28B H 0.4511 0.6781 0.0720 0.099 Uiso 1 1 calc GR . . . .
H28C H 0.4365 0.7728 0.0653 0.099 Uiso 1 1 calc GR . . . .
C29 C 0.39441(8) 0.60484(15) 0.12307(15) 0.0622(6) Uani 1 1 d . . . . .
H29A H 0.3827 0.5921 0.1633 0.093 Uiso 1 1 calc GR . . . .
H29B H 0.4151 0.5672 0.1232 0.093 Uiso 1 1 calc GR . . . .
H29C H 0.3771 0.5967 0.0798 0.093 Uiso 1 1 calc GR . . . .
C30 C 0.31487(5) 0.69416(13) 0.41527(9) 0.0378(4) Uani 1 1 d . . . . .
C31 C 0.31531(5) 0.59442(13) 0.42198(9) 0.0397(4) Uani 1 1 d . . . . .
C32 C 0.27637(5) 0.73005(16) 0.38898(11) 0.0495(5) Uani 1 1 d . . . . .
H32A H 0.2783 0.7887 0.3744 0.074 Uiso 1 1 calc GR . . . .
H32B H 0.2621 0.7274 0.4268 0.074 Uiso 1 1 calc GR . . . .
H32C H 0.2645 0.6967 0.3492 0.074 Uiso 1 1 calc GR . . . .
C33 C 0.33127(6) 0.74036(15) 0.48396(10) 0.0461(4) Uani 1 1 d . . . . .
H33A H 0.3566 0.7235 0.4979 0.069 Uiso 1 1 calc GR . . . .
H33B H 0.3176 0.7254 0.5210 0.069 Uiso 1 1 calc GR . . . .
H33C H 0.3300 0.8013 0.4762 0.069 Uiso 1 1 calc GR . . . .
C34 C 0.28087(7) 0.55803(18) 0.44561(13) 0.0590(6) Uani 1 1 d . . . . .
H34A H 0.2596 0.5717 0.4107 0.089 Uiso 1 1 calc GR . . . .
H34B H 0.2781 0.5826 0.4907 0.089 Uiso 1 1 calc GR . . . .
H34C H 0.2831 0.4968 0.4503 0.089 Uiso 1 1 calc GR . . . .
C35 C 0.34925(6) 0.56103(15) 0.47216(10) 0.0491(5) Uani 1 1 d . . . . .
H35A H 0.3514 0.5002 0.4659 0.074 Uiso 1 1 calc GR . . . .
H35B H 0.3467 0.5729 0.5207 0.074 Uiso 1 1 calc GR . . . .
H35C H 0.3709 0.5890 0.4614 0.074 Uiso 1 1 calc GR . . . .
C37 C 0.33359(5) 0.34976(11) 0.24334(10) 0.0360(4) Uani 1 1 d D . . . .
C42 C 0.39303(4) 0.53820(10) 0.31772(8) 0.0288(3) Uani 1 1 d . . . . .
C43 C 0.43503(5) 0.52450(11) 0.32694(10) 0.0357(4) Uani 1 1 d . . . . .
C44 C 0.44740(5) 0.48414(13) 0.40097(12) 0.0480(5) Uani 1 1 d . . . . .
H44A H 0.4412 0.5219 0.4370 0.072 Uiso 1 1 calc GR . . . .
H44B H 0.4736 0.4753 0.4087 0.072 Uiso 1 1 calc GR . . . .
H44C H 0.4352 0.4300 0.4034 0.072 Uiso 1 1 calc GR . . . .
C45 C 0.45585(5) 0.60832(12) 0.32133(10) 0.0399(4) Uani 1 1 d . . . . .
H45A H 0.4470 0.6349 0.2761 0.060 Uiso 1 1 calc GR . . . .
H45B H 0.4817 0.5965 0.3252 0.060 Uiso 1 1 calc GR . . . .
H45C H 0.4519 0.6463 0.3591 0.060 Uiso 1 1 calc GR . . . .
C46 C 0.44367(6) 0.46052(16) 0.27093(14) 0.0571(6) Uani 1 1 d . . . . .
H46A H 0.4301 0.4084 0.2743 0.086 Uiso 1 1 calc GR . . . .
H46B H 0.4696 0.4482 0.2791 0.086 Uiso 1 1 calc GR . . . .
H46C H 0.4367 0.4848 0.2242 0.086 Uiso 1 1 calc GR . . . .
C47 C 0.31671(5) 0.63729(11) 0.23061(9) 0.0335(3) Uani 1 1 d . . . . .
H47A H 0.3276 0.6873 0.2118 0.040 Uiso 1 1 calc R . . . .
H47B H 0.3234 0.5877 0.2048 0.040 Uiso 1 1 calc R . . . .
C48 C 0.27503(5) 0.64683(16) 0.21434(11) 0.0495(5) Uani 1 1 d . . . . .
H48A H 0.2683 0.6996 0.2360 0.059 Uiso 1 1 calc R . . . .
H48B H 0.2641 0.5997 0.2368 0.059 Uiso 1 1 calc R . . . .
C49 C 0.25839(6) 0.64830(17) 0.13536(12) 0.0575(6) Uani 1 1 d . . . . .
H49A H 0.2323 0.6611 0.1308 0.069 Uiso 1 1 calc R . . . .
H49B H 0.2698 0.6944 0.1125 0.069 Uiso 1 1 calc R . . . .
C50 C 0.26283(9) 0.5670(2) 0.09683(16) 0.0836(10) Uani 1 1 d . . . . .
H50A H 0.2491 0.5704 0.0493 0.125 Uiso 1 1 calc GR . . . .
H50B H 0.2538 0.5199 0.1216 0.125 Uiso 1 1 calc GR . . . .
H50C H 0.2884 0.5581 0.0947 0.125 Uiso 1 1 calc GR . . . .
B1 B 0.33528(5) 0.62663(11) 0.31354(9) 0.0287(3) Uani 1 1 d . . . . .
B2 B 0.36829(5) 0.45327(12) 0.30550(10) 0.0323(4) Uani 1 1 d . . . . .
C36 C 0.33754(9) 0.33131(17) 0.32463(13) 0.0353(5) Uani 0.75 1 d D . . A 1
C38 C 0.30335(7) 0.35568(16) 0.35513(14) 0.0418(5) Uani 0.75 1 d D . . A 1
H38A H 0.3084 0.3505 0.4062 0.063 Uiso 0.75 1 calc GR . . A 1
H38B H 0.2834 0.3181 0.3362 0.063 Uiso 0.75 1 calc GR . . A 1
H38C H 0.2966 0.4139 0.3423 0.063 Uiso 0.75 1 calc GR . . A 1
C39 C 0.34958(10) 0.24020(18) 0.34623(18) 0.0483(7) Uani 0.75 1 d D . . A 1
H39A H 0.3729 0.2285 0.3318 0.072 Uiso 0.75 1 calc GR . . A 1
H39B H 0.3315 0.2003 0.3235 0.072 Uiso 0.75 1 calc GR . . A 1
H39C H 0.3520 0.2344 0.3971 0.072 Uiso 0.75 1 calc GR . . A 1
C40 C 0.29541(8) 0.34640(19) 0.20172(15) 0.0483(6) Uani 0.75 1 d D . . A 1
H40A H 0.2802 0.3879 0.2204 0.073 Uiso 0.75 1 calc GR . . A 1
H40B H 0.2854 0.2900 0.2054 0.073 Uiso 0.75 1 calc GR . . A 1
H40C H 0.2961 0.3591 0.1525 0.073 Uiso 0.75 1 calc GR . . A 1
C41 C 0.35975(8) 0.29539(17) 0.20646(15) 0.0474(6) Uani 0.75 1 d D . . A 1
H41A H 0.3603 0.3180 0.1597 0.071 Uiso 0.75 1 calc GR . . A 1
H41B H 0.3512 0.2371 0.2026 0.071 Uiso 0.75 1 calc GR . . A 1
H41C H 0.3841 0.2971 0.2341 0.071 Uiso 0.75 1 calc GR . . A 1
C36A C 0.3545(2) 0.3094(4) 0.3133(3) 0.0404(17) Uani 0.25 1 d D . . A 2
C38A C 0.3322(4) 0.2650(7) 0.3612(5) 0.059(2) Uani 0.25 1 d D . . A 2
H38D H 0.3484 0.2406 0.4010 0.089 Uiso 0.25 1 calc GR . . A 2
H38E H 0.3178 0.2203 0.3352 0.089 Uiso 0.25 1 calc GR . . A 2
H38F H 0.3161 0.3057 0.3782 0.089 Uiso 0.25 1 calc GR . . A 2
C39A C 0.3858(2) 0.2529(5) 0.2985(5) 0.0502(19) Uani 0.25 1 d D . . A 2
H39D H 0.3973 0.2785 0.2618 0.075 Uiso 0.25 1 calc GR . . A 2
H39E H 0.3764 0.1973 0.2832 0.075 Uiso 0.25 1 calc GR . . A 2
H39F H 0.4037 0.2470 0.3413 0.075 Uiso 0.25 1 calc GR . . A 2
C40A C 0.2934(2) 0.3766(5) 0.2535(5) 0.0475(18) Uani 0.25 1 d D . . A 2
H40D H 0.2948 0.4136 0.2942 0.071 Uiso 0.25 1 calc GR . . A 2
H40E H 0.2795 0.3261 0.2607 0.071 Uiso 0.25 1 calc GR . . A 2
H40F H 0.2815 0.4063 0.2116 0.071 Uiso 0.25 1 calc GR . . A 2
C41A C 0.3297(3) 0.2952(5) 0.1764(4) 0.0488(19) Uani 0.25 1 d D . . A 2
H41D H 0.3142 0.3243 0.1381 0.073 Uiso 0.25 1 calc GR . . A 2
H41E H 0.3188 0.2410 0.1851 0.073 Uiso 0.25 1 calc GR . . A 2
H41F H 0.3535 0.2858 0.1638 0.073 Uiso 0.25 1 calc GR . . A 2
C51 C 0.5000 1.1437(3) 0.2500 0.0828(15) Uani 1 2 d DS T P D .
H51 H 0.5135(10) 1.097(2) 0.271(2) 0.096(12) Uiso 1 1 d D . . . .
C52 C 0.47955(9) 1.1957(2) 0.29729(15) 0.0811(9) Uani 1 1 d D . . . .
H52A H 0.4631 1.2329 0.2657 0.097 Uiso 0.5 1 calc R . . B 1
H52B H 0.4978 1.2328 0.3248 0.097 Uiso 0.5 1 calc R . . B 1
H52C H 0.4579 1.2235 0.2707 0.097 Uiso 0.5 1 calc R . . C 2
H52D H 0.4952 1.2380 0.3249 0.097 Uiso 0.5 1 calc R . . C 2
C53 C 0.4566(2) 1.1596(6) 0.3503(4) 0.081(2) Uani 0.5 1 d D . . D 1
H53A H 0.4398 1.1171 0.3271 0.122 Uiso 0.5 1 calc GR . . D 1
H53B H 0.4428 1.2053 0.3675 0.122 Uiso 0.5 1 calc GR . . D 1
H53C H 0.4726 1.1338 0.3897 0.122 Uiso 0.5 1 calc GR . . D 1
C53A C 0.4696(3) 1.1226(6) 0.3431(6) 0.098(3) Uani 0.5 1 d D . . D 2
H53D H 0.4556 1.0803 0.3133 0.147 Uiso 0.5 1 calc GR . . D 2
H53E H 0.4551 1.1443 0.3768 0.147 Uiso 0.5 1 calc GR . . D 2
H53F H 0.4917 1.0968 0.3682 0.147 Uiso 0.5 1 calc GR . . D 2
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
O1 Mg1 N1 120.34(5) . . ?
O1 Mg1 N2 126.32(5) . . ?
O1 Mg1 N3 71.10(5) . . ?
O1 Mg1 B1 36.64(5) . . ?
N1 Mg1 N2 94.73(5) . . ?
N1 Mg1 N3 135.13(5) . . ?
N1 Mg1 B1 149.40(6) . . ?
N2 Mg1 N3 112.76(5) . . ?
N2 Mg1 B1 115.44(6) . . ?
N3 Mg1 B1 37.86(5) . . ?
C30 O1 Mg1 145.79(10) . . ?
C30 O1 B1 107.77(13) . . ?
B1 O1 Mg1 93.01(9) . . ?
C31 O2 B1 110.57(13) . . ?
B2 O3 C36 106.13(14) . . ?
B2 O3 C36A 106.7(2) . . ?
B2 O4 C37 107.42(13) . . ?
C2 N1 Mg1 119.00(10) . . ?
C2 N1 C6 116.40(13) . . ?
C6 N1 Mg1 124.36(10) . . ?
C4 N2 Mg1 118.89(10) . . ?
C4 N2 C18 117.95(13) . . ?
C18 N2 Mg1 123.15(10) . . ?
C42 N3 Mg1 147.78(11) . . ?
C42 N3 B1 122.56(13) . . ?
B1 N3 Mg1 88.86(9) . . ?
N1 C2 C1 120.34(14) . . ?
N1 C2 C3 125.11(14) . . ?
C3 C2 C1 114.49(15) . . ?
C2 C3 C4 130.16(16) . . ?
N2 C4 C3 124.85(15) . . ?
N2 C4 C5 121.23(15) . . ?
C3 C4 C5 113.90(15) . . ?
C7 C6 N1 119.93(14) . . ?
C11 C6 N1 119.55(14) . . ?
C11 C6 C7 120.50(15) . . ?
C6 C7 C12 121.66(14) . . ?
C8 C7 C6 118.18(16) . . ?
C8 C7 C12 120.16(15) . . ?
C9 C8 C7 121.61(16) . . ?
C10 C9 C8 119.65(16) . . ?
C9 C10 C11 121.03(17) . . ?
C6 C11 C15 123.10(15) . . ?
C10 C11 C6 118.99(15) . . ?
C10 C11 C15 117.90(16) . . ?
C7 C12 C13 112.87(14) . . ?
C7 C12 C14 113.13(15) . . ?
C13 C12 C14 108.94(14) . . ?
C11 C15 C16 111.50(15) . . ?
C11 C15 C17 110.90(16) . . ?
C17 C15 C16 109.37(17) . . ?
C19 C18 N2 118.09(14) . . ?
C19 C18 C23 120.33(15) . . ?
C23 C18 N2 121.53(15) . . ?
C18 C19 C24 121.30(15) . . ?
C20 C19 C18 118.95(16) . . ?
C20 C19 C24 119.75(16) . . ?
C21 C20 C19 121.04(19) . . ?
C22 C21 C20 119.67(17) . . ?
C21 C22 C23 121.63(17) . . ?
C18 C23 C27 123.52(15) . . ?
C22 C23 C18 118.36(17) . . ?
C22 C23 C27 118.12(16) . . ?
C25 C24 C19 110.87(16) . . ?
C25 C24 C26 113.5(2) . . ?
C26 C24 C19 112.76(16) . . ?
C23 C27 C28 111.77(18) . . ?
C29 C27 C23 111.61(19) . . ?
C29 C27 C28 108.22(18) . . ?
O1 C30 C31 102.81(14) . . ?
O1 C30 C32 107.60(15) . . ?
O1 C30 C33 110.90(15) . . ?
C32 C30 C31 112.83(16) . . ?
C33 C30 C31 113.79(16) . . ?
C33 C30 C32 108.65(17) . . ?
O2 C31 C30 104.06(13) . . ?
O2 C31 C34 108.55(16) . . ?
O2 C31 C35 109.12(16) . . ?
C34 C31 C30 113.42(18) . . ?
C34 C31 C35 108.77(17) . . ?
C35 C31 C30 112.71(16) . . ?
O4 C37 C36 103.71(14) . . ?
O4 C37 C40 109.84(17) . . ?
O4 C37 C41 102.74(17) . . ?
O4 C37 C36A 105.7(3) . . ?
O4 C37 C40A 97.4(3) . . ?
O4 C37 C41A 117.8(4) . . ?
C40 C37 C36 116.3(2) . . ?
C40 C37 C41 110.14(19) . . ?
C41 C37 C36 113.0(2) . . ?
C36A C37 C40A 110.0(5) . . ?
C41A C37 C36A 117.1(5) . . ?
C41A C37 C40A 106.9(5) . . ?
N3 C42 C43 122.38(14) . . ?
N3 C42 B2 121.69(14) . . ?
C43 C42 B2 115.92(14) . . ?
C44 C43 C42 107.31(15) . . ?
C45 C43 C42 112.27(14) . . ?
C45 C43 C44 109.79(15) . . ?
C45 C43 C46 110.08(17) . . ?
C46 C43 C42 109.42(14) . . ?
C46 C43 C44 107.84(17) . . ?
C48 C47 B1 117.06(15) . . ?
C47 C48 C49 115.26(18) . . ?
C50 C49 C48 114.4(2) . . ?
O1 B1 Mg1 50.35(7) . . ?
O1 B1 N3 98.05(11) . . ?
O1 B1 C47 115.88(13) . . ?
O2 B1 Mg1 139.96(11) . . ?
O2 B1 O1 104.01(13) . . ?
O2 B1 N3 115.82(13) . . ?
O2 B1 C47 113.28(13) . . ?
N3 B1 Mg1 53.27(7) . . ?
N3 B1 C47 109.00(13) . . ?
C47 B1 Mg1 106.24(10) . . ?
O3 B2 C42 125.09(15) . . ?
O4 B2 O3 114.18(15) . . ?
O4 B2 C42 120.37(15) . . ?
O3 C36 C37 102.00(17) . . ?
O3 C36 C38 108.9(2) . . ?
O3 C36 C39 107.4(2) . . ?
C38 C36 C37 112.8(2) . . ?
C38 C36 C39 110.6(2) . . ?
C39 C36 C37 114.5(2) . . ?
O3 C36A C37 100.6(4) . . ?
O3 C36A C39A 112.5(6) . . ?
C38A C36A O3 103.3(7) . . ?
C38A C36A C37 117.8(7) . . ?
C38A C36A C39A 110.9(7) . . ?
C39A C36A C37 111.1(6) . . ?
C52 C51 C52 114.8(4) 2_655 . ?
C51 C52 C53 125.9(4) . . ?
C51 C52 C53A 97.6(5) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 O1 2.0068(12) . ?
Mg1 N1 2.0603(13) . ?
Mg1 N2 2.0811(13) . ?
Mg1 N3 2.0865(14) . ?
Mg1 B1 2.6028(18) . ?
O1 C30 1.450(2) . ?
O1 B1 1.556(2) . ?
O2 C31 1.426(2) . ?
O2 B1 1.440(2) . ?
O3 B2 1.366(2) . ?
O3 C36 1.474(3) . ?
O3 C36A 1.507(7) . ?
O4 C37 1.450(2) . ?
O4 B2 1.356(2) . ?
N1 C2 1.335(2) . ?
N1 C6 1.440(2) . ?
N2 C4 1.326(2) . ?
N2 C18 1.444(2) . ?
N3 C42 1.272(2) . ?
N3 B1 1.598(2) . ?
C1 C2 1.522(2) . ?
C2 C3 1.398(2) . ?
C3 C4 1.410(2) . ?
C4 C5 1.517(2) . ?
C6 C7 1.412(2) . ?
C6 C11 1.404(2) . ?
C7 C8 1.392(2) . ?
C7 C12 1.522(2) . ?
C8 C9 1.384(3) . ?
C9 C10 1.379(3) . ?
C10 C11 1.393(2) . ?
C11 C15 1.525(2) . ?
C12 C13 1.528(2) . ?
C12 C14 1.534(2) . ?
C15 C16 1.532(3) . ?
C15 C17 1.526(3) . ?
C18 C19 1.405(2) . ?
C18 C23 1.406(2) . ?
C19 C20 1.393(2) . ?
C19 C24 1.522(2) . ?
C20 C21 1.382(3) . ?
C21 C22 1.373(3) . ?
C22 C23 1.398(2) . ?
C23 C27 1.522(3) . ?
C24 C25 1.507(3) . ?
C24 C26 1.508(3) . ?
C27 C28 1.557(3) . ?
C27 C29 1.514(3) . ?
C30 C31 1.558(3) . ?
C30 C32 1.527(3) . ?
C30 C33 1.524(3) . ?
C31 C34 1.523(3) . ?
C31 C35 1.529(3) . ?
C37 C36 1.555(3) . ?
C37 C40 1.493(3) . ?
C37 C41 1.536(3) . ?
C37 C36A 1.553(5) . ?
C37 C40A 1.579(8) . ?
C37 C41A 1.516(7) . ?
C42 C43 1.540(2) . ?
C42 B2 1.600(2) . ?
C43 C44 1.539(3) . ?
C43 C45 1.526(3) . ?
C43 C46 1.530(3) . ?
C47 C48 1.519(2) . ?
C47 B1 1.618(2) . ?
C48 C49 1.524(3) . ?
C49 C50 1.486(4) . ?
C36 C38 1.519(4) . ?
C36 C39 1.522(4) . ?
C36A C38A 1.493(12) . ?
C36A C39A 1.514(11) . ?
C51 C52 1.502(4) 2_655 ?
C51 C52 1.502(4) . ?
C52 C53 1.528(8) . ?
C52 C53A 1.515(8) . ?
