#------------------------------------------------------------------------------
#$Date: 2021-02-05 01:10:09 +0200 (Fri, 05 Feb 2021) $
#$Revision: 261650 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/60/7706054.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_7706054
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         'C43 H67 B Mg N4 O2, C3.5 H4'
_chemical_formula_sum            'C46.5 H71 B Mg N4 O2'
_chemical_formula_weight         753.19
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2019-03-26
_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                90.694(2)
_cell_angle_beta                 108.261(2)
_cell_angle_gamma                105.976(2)
_cell_formula_units_Z            2
_cell_length_a                   11.7365(2)
_cell_length_b                   12.6432(3)
_cell_length_c                   16.8901(4)
_cell_measurement_reflns_used    14650
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      73.0690
_cell_measurement_theta_min      4.8220
_cell_volume                     2274.81(9)
_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 0.999
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0240
_diffrn_reflns_av_unetI/netI     0.0262
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            25194
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.093
_diffrn_reflns_theta_min         2.771
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.631
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84865
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_density_diffrn    1.100
_exptl_crystal_description       block
_exptl_crystal_F_000             822
_exptl_crystal_size_max          0.315
_exptl_crystal_size_mid          0.216
_exptl_crystal_size_min          0.166
_refine_diff_density_max         0.262
_refine_diff_density_min         -0.212
_refine_diff_density_rms         0.037
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     555
_refine_ls_number_reflns         9038
_refine_ls_number_restraints     28
_refine_ls_restrained_S_all      1.050
_refine_ls_R_factor_all          0.0437
_refine_ls_R_factor_gt           0.0395
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0536P)²+0.5935P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1041
_refine_ls_wR_factor_ref         0.1076
_reflns_Friedel_coverage         0.000
_reflns_number_gt                8134
_reflns_number_total             9038
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt04016a2.cif
_cod_data_source_block           s19msh49_cpd_3
_cod_depositor_comments
'Adding full bibliography for 7706050--7706056.cif.'
_cod_original_formula_sum        'C46.50 H71 B Mg N4 O2'
_cod_database_code               7706054
_shelx_shelxl_version_number     2014/7
_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
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C15-C16 \\sim C15-C16A
 with sigma of 0.02
 C15-C17 \\sim C15-C17A
 with sigma of 0.02
 C27-C29 \\sim C27-C29A
 with sigma of 0.02
 C27-C28 \\sim C27-C28A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C28 \\sim C29 \\sim C28A \\sim C29A: within 2A with sigma of 0.02 and sigma for
terminal atoms of 0.01
C16 \\sim C17 \\sim C16A \\sim C17A: within 2A with sigma of 0.02 and sigma for
terminal atoms of 0.01
4. Others
 Fixed Sof: H15(0.55) H15A(0.45) H27(0.55) H27A(0.45) C16(0.55) H16A(0.55)
 H16B(0.55) H16C(0.55) C17(0.55) H17A(0.55) H17B(0.55) H17C(0.55) C28(0.55)
 H28A(0.55) H28B(0.55) H28C(0.55) C29(0.55) H29A(0.55) H29B(0.55) H29C(0.55)
 C16A(0.45) H16D(0.45) H16E(0.45) H16F(0.45) C17A(0.45) H17D(0.45) H17E(0.45)
 H17F(0.45) C28A(0.45) H28D(0.45) H28E(0.45) H28F(0.45) C29A(0.45) H29D(0.45)
 H29E(0.45) H29F(0.45) H45(0.5) C44(0.5) H44A(0.5) H44B(0.5) H44C(0.5)
5.a Ternary CH refined with riding coordinates:
 C00F(H00F), C12(H12), C15(H15), C15(H15A), C24(H24), C27(H27), C27(H27A),
 C31(H31)
5.b Aromatic/amide H refined with riding coordinates:
 C3(H3), C8(H8), C9(H9), C10(H10), C20(H20), C21(H21), C22(H22), C45(H45),
 C46(H46), C47(H47)
5.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C13(H13A,H13B,H13C), C14(H14A,H14B,H14C),
 C25(H25A,H25B,H25C), C26(H26A,H26B,H26C), C32(H32A,H32B,H32C), C33(H33A,H33B,
 H33C), C36(H36A,H36B,H36C), C37(H37A,H37B,H37C), C40(H40A,H40B,H40C), C41(H41A,
 H41B,H41C), C42(H42A,H42B,H42C), C43(H43A,H43B,H43C), C16(H16A,H16B,H16C),
 C17(H17A,H17B,H17C), C28(H28A,H28B,H28C), C29(H29A,H29B,H29C), C16A(H16D,H16E,
 H16F), C17A(H17D,H17E,H17F), C28A(H28D,H28E,H28F), C29A(H29D,H29E,H29F),
 C44(H44A,H44B,H44C)
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.39852(3) 0.33720(3) 0.28287(2) 0.01876(9) Uani 1 1 d . . . . .
O1 O 0.20660(9) 0.02422(7) 0.36723(6) 0.0355(2) Uani 1 1 d . . . . .
O2 O 0.21408(10) 0.06729(7) 0.23814(6) 0.0401(2) Uani 1 1 d . . . . .
N1 N 0.54510(8) 0.31851(8) 0.24840(6) 0.02196(19) Uani 1 1 d . . . . .
N2 N 0.30196(9) 0.36476(8) 0.16451(6) 0.02270(19) Uani 1 1 d . . . . .
N3 N 0.40941(8) 0.39420(7) 0.40524(5) 0.01885(18) Uani 1 1 d . . . . .
N4 N 0.31201(9) 0.22067(7) 0.34491(6) 0.02205(19) Uani 1 1 d . . . . .
C00F C 0.30472(11) 0.26477(9) 0.48985(7) 0.0254(2) Uani 1 1 d . . . . .
H00F H 0.3342 0.3329 0.5280 0.030 Uiso 1 1 calc R . . . .
C1 C 0.62544(12) 0.24891(11) 0.14634(8) 0.0320(3) Uani 1 1 d . . . . .
H1A H 0.6928 0.3149 0.1513 0.048 Uiso 1 1 calc GR . . . .
H1B H 0.5921 0.2148 0.0895 0.048 Uiso 1 1 calc GR . . . .
H1C H 0.6564 0.1984 0.1831 0.048 Uiso 1 1 calc GR . . . .
C2 C 0.52293(10) 0.27833(9) 0.17019(7) 0.0238(2) Uani 1 1 d . . . . .
C3 C 0.40900(11) 0.26380(10) 0.10488(7) 0.0272(2) Uani 1 1 d . . . . .
H3 H 0.3971 0.2179 0.0577 0.033 Uiso 1 1 calc R . . . .
C4 C 0.31068(11) 0.30862(10) 0.10057(7) 0.0268(2) Uani 1 1 d . . . . .
C5 C 0.21051(14) 0.29058(15) 0.01503(8) 0.0449(4) Uani 1 1 d . . . . .
H5A H 0.1364 0.2348 0.0155 0.067 Uiso 1 1 calc GR . . . .
H5B H 0.2409 0.2670 -0.0266 0.067 Uiso 1 1 calc GR . . . .
H5C H 0.1908 0.3585 0.0020 0.067 Uiso 1 1 calc GR . . . .
C6 C 0.67093(10) 0.33985(10) 0.30548(7) 0.0252(2) Uani 1 1 d . . . . .
C7 C 0.70623(11) 0.25747(11) 0.35374(8) 0.0306(3) Uani 1 1 d . . . . .
C8 C 0.82892(12) 0.28284(12) 0.40971(8) 0.0368(3) Uani 1 1 d . . . . .
H8 H 0.8536 0.2294 0.4426 0.044 Uiso 1 1 calc R . . . .
C9 C 0.91403(12) 0.38534(13) 0.41711(9) 0.0398(3) Uani 1 1 d . . . . .
H9 H 0.9952 0.4006 0.4547 0.048 Uiso 1 1 calc R . . . .
C10 C 0.87892(12) 0.46507(12) 0.36882(9) 0.0370(3) Uani 1 1 d . . . . .
H10 H 0.9371 0.5339 0.3739 0.044 Uiso 1 1 calc R . . . .
C11 C 0.75746(11) 0.44465(11) 0.31227(8) 0.0300(3) Uani 1 1 d . . . . .
C12 C 0.61634(13) 0.14235(11) 0.34627(8) 0.0369(3) Uani 1 1 d . . . . .
H12 H 0.5380 0.1383 0.3013 0.044 Uiso 1 1 calc R . . . .
C13 C 0.66831(19) 0.05213(13) 0.32266(11) 0.0540(4) Uani 1 1 d . . . . .
H13A H 0.6895 0.0676 0.2727 0.081 Uiso 1 1 calc GR . . . .
H13B H 0.6059 -0.0185 0.3129 0.081 Uiso 1 1 calc GR . . . .
H13C H 0.7420 0.0508 0.3676 0.081 Uiso 1 1 calc GR . . . .
C14 C 0.58544(15) 0.12072(14) 0.42667(10) 0.0463(3) Uani 1 1 d . . . . .
H14A H 0.6601 0.1208 0.4713 0.069 Uiso 1 1 calc GR . . . .
H14B H 0.5236 0.0501 0.4186 0.069 Uiso 1 1 calc GR . . . .
H14C H 0.5531 0.1776 0.4408 0.069 Uiso 1 1 calc GR . . . .
C15 C 0.72011(13) 0.53502(11) 0.26095(9) 0.0355(3) Uani 1 1 d D . . . .
H15 H 0.6306 0.5081 0.2280 0.043 Uiso 0.55 1 calc R . P A 1
H15A H 0.6397 0.4983 0.2176 0.043 Uiso 0.45 1 calc R . P B 2
C18 C 0.21454(11) 0.42919(10) 0.14540(7) 0.0262(2) Uani 1 1 d . . . . .
C19 C 0.09209(12) 0.38514(11) 0.14728(8) 0.0330(3) Uani 1 1 d . . . . .
C20 C 0.01271(14) 0.45259(14) 0.13063(10) 0.0467(4) Uani 1 1 d . . . . .
H20 H -0.0688 0.4246 0.1317 0.056 Uiso 1 1 calc R . . . .
C21 C 0.05279(15) 0.55971(14) 0.11272(11) 0.0495(4) Uani 1 1 d . . . . .
H21 H -0.0014 0.6034 0.1019 0.059 Uiso 1 1 calc R . . . .
C22 C 0.17335(15) 0.60222(12) 0.11090(9) 0.0413(3) Uani 1 1 d . . . . .
H22 H 0.1995 0.6744 0.0983 0.050 Uiso 1 1 calc R . . . .
C23 C 0.25675(13) 0.53869(11) 0.12768(8) 0.0328(3) Uani 1 1 d . . . . .
C24 C 0.04228(12) 0.26751(12) 0.16575(9) 0.0379(3) Uani 1 1 d . . . . .
H24 H 0.1085 0.2315 0.1739 0.045 Uiso 1 1 calc R . . . .
C25 C -0.07291(16) 0.20082(15) 0.09227(12) 0.0572(4) Uani 1 1 d . . . . .
H25A H -0.1420 0.2299 0.0873 0.086 Uiso 1 1 calc GR . . . .
H25B H -0.0955 0.1246 0.1026 0.086 Uiso 1 1 calc GR . . . .
H25C H -0.0530 0.2064 0.0412 0.086 Uiso 1 1 calc GR . . . .
C26 C 0.00830(15) 0.26611(14) 0.24588(10) 0.0481(4) Uani 1 1 d . . . . .
H26A H 0.0809 0.3058 0.2918 0.072 Uiso 1 1 calc GR . . . .
H26B H -0.0204 0.1910 0.2573 0.072 Uiso 1 1 calc GR . . . .
H26C H -0.0570 0.3006 0.2390 0.072 Uiso 1 1 calc GR . . . .
C27 C 0.38840(16) 0.58721(13) 0.12571(12) 0.0512(4) Uani 1 1 d D . . . .
H27 H 0.4404 0.5503 0.1662 0.061 Uiso 0.55 1 calc R . P C 1
H27A H 0.4369 0.5357 0.1471 0.061 Uiso 0.45 1 calc R . P D 2
C30 C 0.44896(10) 0.48968(8) 0.46532(7) 0.0188(2) Uani 1 1 d . . . . .
C31 C 0.37233(10) 0.57027(9) 0.43998(7) 0.0225(2) Uani 1 1 d . . . . .
H31 H 0.4167 0.6386 0.4781 0.027 Uiso 1 1 calc R . . . .
C32 C 0.35994(13) 0.59960(11) 0.35072(8) 0.0333(3) Uani 1 1 d . . . . .
H32A H 0.4414 0.6210 0.3443 0.050 Uiso 1 1 calc GR . . . .
H32B H 0.3240 0.6598 0.3403 0.050 Uiso 1 1 calc GR . . . .
H32C H 0.3066 0.5364 0.3114 0.050 Uiso 1 1 calc GR . . . .
C33 C 0.24250(12) 0.52614(11) 0.44851(9) 0.0344(3) Uani 1 1 d . . . . .
H33A H 0.1959 0.4602 0.4106 0.052 Uiso 1 1 calc GR . . . .
H33B H 0.1988 0.5810 0.4353 0.052 Uiso 1 1 calc GR . . . .
H33C H 0.2510 0.5095 0.5050 0.052 Uiso 1 1 calc GR . . . .
C34 C 0.34292(10) 0.29368(9) 0.41271(7) 0.0199(2) Uani 1 1 d . . . . .
C36 C 0.16175(12) 0.22169(11) 0.46789(8) 0.0331(3) Uani 1 1 d . . . . .
H36A H 0.1244 0.2758 0.4403 0.050 Uiso 1 1 calc GR . . . .
H36B H 0.1412 0.2084 0.5183 0.050 Uiso 1 1 calc GR . . . .
H36C H 0.1302 0.1540 0.4313 0.050 Uiso 1 1 calc GR . . . .
C37 C 0.36586(13) 0.18102(10) 0.53687(8) 0.0330(3) Uani 1 1 d . . . . .
H37A H 0.3334 0.1113 0.5026 0.049 Uiso 1 1 calc GR . . . .
H37B H 0.3473 0.1716 0.5883 0.049 Uiso 1 1 calc GR . . . .
H37C H 0.4551 0.2077 0.5492 0.049 Uiso 1 1 calc GR . . . .
C38 C 0.12619(13) -0.07247(10) 0.30862(9) 0.0367(3) Uani 1 1 d . . . . .
C39 C 0.17181(14) -0.05216(11) 0.23216(9) 0.0393(3) Uani 1 1 d . . . . .
C40 C -0.00822(16) -0.07008(15) 0.29098(15) 0.0649(5) Uani 1 1 d . . . . .
H40A H -0.0260 -0.0694 0.3427 0.097 Uiso 1 1 calc GR . . . .
H40B H -0.0647 -0.1345 0.2542 0.097 Uiso 1 1 calc GR . . . .
H40C H -0.0189 -0.0048 0.2649 0.097 Uiso 1 1 calc GR . . . .
C41 C 0.14403(19) -0.17593(12) 0.34905(11) 0.0569(5) Uani 1 1 d . . . . .
H41A H 0.2319 -0.1701 0.3697 0.085 Uiso 1 1 calc GR . . . .
H41B H 0.1004 -0.2395 0.3083 0.085 Uiso 1 1 calc GR . . . .
H41C H 0.1111 -0.1837 0.3947 0.085 Uiso 1 1 calc GR . . . .
C42 C 0.0708(2) -0.09535(14) 0.14766(11) 0.0691(6) Uani 1 1 d . . . . .
H42A H 0.0061 -0.0600 0.1403 0.104 Uiso 1 1 calc GR . . . .
H42B H 0.0355 -0.1739 0.1453 0.104 Uiso 1 1 calc GR . . . .
H42C H 0.1071 -0.0795 0.1039 0.104 Uiso 1 1 calc GR . . . .
C43 C 0.28422(19) -0.09255(15) 0.23894(14) 0.0631(5) Uani 1 1 d . . . . .
H43A H 0.3203 -0.0632 0.1972 0.095 Uiso 1 1 calc GR . . . .
H43B H 0.2581 -0.1719 0.2303 0.095 Uiso 1 1 calc GR . . . .
H43C H 0.3455 -0.0682 0.2937 0.095 Uiso 1 1 calc GR . . . .
B1 B 0.24564(12) 0.10764(11) 0.32093(8) 0.0254(3) Uani 1 1 d . . . . .
C16 C 0.7942(9) 0.5713(9) 0.2024(6) 0.072(2) Uani 0.55 1 d D U P E 1
H16A H 0.8823 0.5895 0.2332 0.108 Uiso 0.55 1 calc GR . P E 1
H16B H 0.7754 0.6351 0.1777 0.108 Uiso 0.55 1 calc GR . P E 1
H16C H 0.7720 0.5123 0.1590 0.108 Uiso 0.55 1 calc GR . P E 1
C17 C 0.7439(6) 0.6416(5) 0.3192(5) 0.0582(15) Uani 0.55 1 d D U P E 1
H17A H 0.7013 0.6228 0.3595 0.087 Uiso 0.55 1 calc GR . P E 1
H17B H 0.7128 0.6949 0.2859 0.087 Uiso 0.55 1 calc GR . P E 1
H17C H 0.8324 0.6723 0.3479 0.087 Uiso 0.55 1 calc GR . P E 1
C28 C 0.4064(9) 0.5655(5) 0.0451(5) 0.0829(17) Uani 0.55 1 d D U P F 1
H28A H 0.3829 0.4871 0.0303 0.124 Uiso 0.55 1 calc GR . P F 1
H28B H 0.4930 0.5976 0.0503 0.124 Uiso 0.55 1 calc GR . P F 1
H28C H 0.3551 0.5978 0.0023 0.124 Uiso 0.55 1 calc GR . P F 1
C29 C 0.4366(7) 0.7110(5) 0.1611(7) 0.0549(15) Uani 0.55 1 d D U P F 1
H29A H 0.3952 0.7529 0.1210 0.082 Uiso 0.55 1 calc GR . P F 1
H29B H 0.5255 0.7379 0.1720 0.082 Uiso 0.55 1 calc GR . P F 1
H29C H 0.4189 0.7188 0.2123 0.082 Uiso 0.55 1 calc GR . P F 1
C16A C 0.8110(7) 0.5885(10) 0.2138(7) 0.054(2) Uani 0.45 1 d D U P E 2
H16D H 0.8912 0.6277 0.2536 0.081 Uiso 0.45 1 calc GR . P E 2
H16E H 0.7778 0.6391 0.1783 0.081 Uiso 0.45 1 calc GR . P E 2
H16F H 0.8206 0.5319 0.1802 0.081 Uiso 0.45 1 calc GR . P E 2
C17A C 0.6937(6) 0.6128(6) 0.3140(5) 0.0533(16) Uani 0.45 1 d D U P E 2
H17D H 0.6285 0.5731 0.3348 0.080 Uiso 0.45 1 calc GR . P E 2
H17E H 0.6671 0.6685 0.2814 0.080 Uiso 0.45 1 calc GR . P E 2
H17F H 0.7683 0.6472 0.3604 0.080 Uiso 0.45 1 calc GR . P E 2
C28A C 0.3774(12) 0.5986(8) 0.0287(6) 0.107(3) Uani 0.45 1 d D U P F 2
H28D H 0.3339 0.5278 -0.0035 0.161 Uiso 0.45 1 calc GR . P F 2
H28E H 0.4600 0.6243 0.0244 0.161 Uiso 0.45 1 calc GR . P F 2
H28F H 0.3319 0.6504 0.0076 0.161 Uiso 0.45 1 calc GR . P F 2
C29A C 0.4633(10) 0.6994(8) 0.1659(9) 0.074(3) Uani 0.45 1 d D U P F 2
H29D H 0.4177 0.7509 0.1440 0.111 Uiso 0.45 1 calc GR . P F 2
H29E H 0.5413 0.7192 0.1546 0.111 Uiso 0.45 1 calc GR . P F 2
H29F H 0.4798 0.7014 0.2254 0.111 Uiso 0.45 1 calc GR . P F 2
C45 C 0.59853(18) -0.02873(13) 0.05623(13) 0.0568(4) Uani 1 1 d . . . . .
H45 H 0.6642 -0.0484 0.0940 0.068 Uiso 0.5 1 calc R . P G 2
C46 C 0.49080(19) -0.03271(14) 0.07529(13) 0.0586(4) Uani 1 1 d . . . . .
H46 H 0.4848 -0.0546 0.1266 0.070 Uiso 1 1 calc R . . . .
C47 C 0.39362(19) -0.00499(14) 0.01981(13) 0.0594(5) Uani 1 1 d . . . . .
H47 H 0.3217 -0.0088 0.0333 0.071 Uiso 1 1 calc R . . . .
C44 C 0.6984(4) -0.0603(3) 0.1129(3) 0.0649(10) Uani 0.5 1 d . . P H 1
H44A H 0.7470 -0.0012 0.1569 0.097 Uiso 0.5 1 calc GR . P H 1
H44B H 0.7510 -0.0757 0.0835 0.097 Uiso 0.5 1 calc GR . P H 1
H44C H 0.6648 -0.1253 0.1367 0.097 Uiso 0.5 1 calc GR . P H 1
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 93.25(4) . . ?
N1 Mg1 N3 125.92(4) . . ?
N2 Mg1 N3 133.02(4) . . ?
N4 Mg1 N1 120.61(4) . . ?
N4 Mg1 N2 120.39(4) . . ?
N4 Mg1 N3 64.62(4) . . ?
B1 O1 C38 107.58(10) . . ?
B1 O2 C39 107.99(10) . . ?
C2 N1 Mg1 119.04(7) . . ?
C2 N1 C6 117.07(9) . . ?
C6 N1 Mg1 123.78(7) . . ?
C4 N2 Mg1 116.80(7) . . ?
C4 N2 C18 117.53(9) . . ?
C18 N2 Mg1 125.22(7) . . ?
C30 N3 Mg1 144.90(7) . . ?
C34 N3 Mg1 89.50(6) . . ?
C34 N3 C30 125.32(9) . . ?
C34 N4 Mg1 92.71(7) . . ?
C34 N4 B1 136.20(10) . . ?
B1 N4 Mg1 131.09(8) . . ?
C34 C00F H00F 107.5 . . ?
C34 C00F C36 111.92(9) . . ?
C34 C00F C37 112.16(10) . . ?
C36 C00F H00F 107.5 . . ?
C37 C00F H00F 107.5 . . ?
C37 C00F C36 109.95(10) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N1 C2 C1 119.99(10) . . ?
N1 C2 C3 124.04(10) . . ?
C3 C2 C1 115.94(10) . . ?
C2 C3 H3 115.4 . . ?
C4 C3 C2 129.28(11) . . ?
C4 C3 H3 115.4 . . ?
N2 C4 C3 124.78(10) . . ?
N2 C4 C5 120.07(11) . . ?
C3 C4 C5 115.14(11) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 N1 120.28(10) . . ?
C7 C6 C11 120.81(11) . . ?
C11 C6 N1 118.90(11) . . ?
C6 C7 C12 122.24(11) . . ?
C8 C7 C6 118.22(12) . . ?
C8 C7 C12 119.53(12) . . ?
C7 C8 H8 119.3 . . ?
C9 C8 C7 121.37(13) . . ?
C9 C8 H8 119.3 . . ?
C8 C9 H9 120.0 . . ?
C10 C9 C8 119.95(12) . . ?
C10 C9 H9 120.0 . . ?
C9 C10 H10 119.4 . . ?
C9 C10 C11 121.20(13) . . ?
C11 C10 H10 119.4 . . ?
C6 C11 C15 121.36(11) . . ?
C10 C11 C6 118.44(12) . . ?
C10 C11 C15 120.19(12) . . ?
C7 C12 H12 107.8 . . ?
C7 C12 C13 111.71(13) . . ?
C13 C12 H12 107.8 . . ?
C14 C12 C7 111.36(12) . . ?
C14 C12 H12 107.8 . . ?
C14 C12 C13 110.19(12) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C11 C15 H15 109.0 . . ?
C11 C15 H15A 105.9 . . ?
C11 C15 C17 110.9(3) . . ?
C11 C15 C16A 113.6(5) . . ?
C16 C15 C11 113.1(4) . . ?
C16 C15 H15 109.0 . . ?
C16 C15 C17 105.8(5) . . ?
C17 C15 H15 109.0 . . ?
C16A C15 H15A 105.9 . . ?
C17A C15 C11 109.1(4) . . ?
C17A C15 H15A 105.9 . . ?
C17A C15 C16A 115.6(5) . . ?
C19 C18 N2 120.90(11) . . ?
C19 C18 C23 120.87(11) . . ?
C23 C18 N2 118.20(11) . . ?
C18 C19 C24 122.75(11) . . ?
C20 C19 C18 118.34(13) . . ?
C20 C19 C24 118.91(13) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 C19 121.29(15) . . ?
C21 C20 H20 119.4 . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 119.92(13) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 119.4 . . ?
C21 C22 C23 121.11(14) . . ?
C23 C22 H22 119.4 . . ?
C18 C23 C27 121.40(11) . . ?
C22 C23 C18 118.46(13) . . ?
C22 C23 C27 120.14(13) . . ?
C19 C24 H24 108.2 . . ?
C19 C24 C25 111.44(13) . . ?
C19 C24 C26 110.95(12) . . ?
C25 C24 H24 108.2 . . ?
C26 C24 H24 108.2 . . ?
C26 C24 C25 109.72(13) . . ?
C24 C25 H25A 109.5 . . ?
C24 C25 H25B 109.5 . . ?
C24 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26A 109.5 . . ?
C24 C26 H26B 109.5 . . ?
C24 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C23 C27 H27 105.7 . . ?
C23 C27 H27A 108.8 . . ?
C23 C27 C29 109.1(4) . . ?
C23 C27 C28A 106.9(5) . . ?
C28 C27 C23 115.4(4) . . ?
C28 C27 H27 105.7 . . ?
C28 C27 C29 114.3(5) . . ?
C29 C27 H27 105.7 . . ?
C28A C27 H27A 108.8 . . ?
C29A C27 C23 120.6(5) . . ?
C29A C27 H27A 108.8 . . ?
C29A C27 C28A 102.2(7) . . ?
N3 C30 C31 114.02(9) . . ?
C30 C30 N3 123.03(12) 2_666 . ?
C30 C30 C31 122.75(12) 2_666 . ?
C30 C31 H31 107.7 . . ?
C30 C31 C32 111.83(9) . . ?
C30 C31 C33 111.83(9) . . ?
C32 C31 H31 107.7 . . ?
C33 C31 H31 107.7 . . ?
C33 C31 C32 109.90(10) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N3 C34 N4 113.16(9) . . ?
N3 C34 C00F 123.00(9) . . ?
N4 C34 C00F 123.84(9) . . ?
C00F C36 H36A 109.5 . . ?
C00F C36 H36B 109.5 . . ?
C00F C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C00F C37 H37A 109.5 . . ?
C00F C37 H37B 109.5 . . ?
C00F C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
O1 C38 C39 102.19(10) . . ?
O1 C38 C40 106.90(12) . . ?
O1 C38 C41 108.97(11) . . ?
C40 C38 C39 113.39(14) . . ?
C41 C38 C39 114.71(13) . . ?
C41 C38 C40 110.05(14) . . ?
O2 C39 C38 102.21(10) . . ?
O2 C39 C42 108.70(12) . . ?
O2 C39 C43 107.14(12) . . ?
C42 C39 C38 114.94(14) . . ?
C43 C39 C38 113.05(14) . . ?
C43 C39 C42 110.15(15) . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C39 C43 H43A 109.5 . . ?
C39 C43 H43B 109.5 . . ?
C39 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O1 B1 N4 131.11(11) . . ?
O2 B1 O1 110.88(10) . . ?
O2 B1 N4 117.99(11) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C15 C16A H16D 109.5 . . ?
C15 C16A H16E 109.5 . . ?
C15 C16A H16F 109.5 . . ?
H16D C16A H16E 109.5 . . ?
H16D C16A H16F 109.5 . . ?
H16E C16A H16F 109.5 . . ?
C15 C17A H17D 109.5 . . ?
C15 C17A H17E 109.5 . . ?
C15 C17A H17F 109.5 . . ?
H17D C17A H17E 109.5 . . ?
H17D C17A H17F 109.5 . . ?
H17E C17A H17F 109.5 . . ?
C27 C28A H28D 109.5 . . ?
C27 C28A H28E 109.5 . . ?
C27 C28A H28F 109.5 . . ?
H28D C28A H28E 109.5 . . ?
H28D C28A H28F 109.5 . . ?
H28E C28A H28F 109.5 . . ?
C27 C29A H29D 109.5 . . ?
C27 C29A H29E 109.5 . . ?
C27 C29A H29F 109.5 . . ?
H29D C29A H29E 109.5 . . ?
H29D C29A H29F 109.5 . . ?
H29E C29A H29F 109.5 . . ?
C46 C45 H45 120.6 . . ?
C46 C45 C44 121.0(2) . . ?
C47 C45 H45 120.6 2_655 . ?
C47 C45 C46 118.78(19) 2_655 . ?
C47 C45 C44 120.2(2) 2_655 . ?
C45 C46 H46 119.6 . . ?
C47 C46 C45 120.87(19) . . ?
C47 C46 H46 119.6 . . ?
C45 C47 H47 119.8 2_655 . ?
C46 C47 C45 120.34(18) . 2_655 ?
C46 C47 H47 119.8 . . ?
C45 C44 H44A 109.5 . . ?
C45 C44 H44B 109.5 . . ?
C45 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Mg1 N1 2.0501(10) . ?
Mg1 N2 2.0536(10) . ?
Mg1 N3 2.1343(9) . ?
Mg1 N4 2.0445(10) . ?
O1 C38 1.4543(14) . ?
O1 B1 1.3829(16) . ?
O2 C39 1.4455(15) . ?
O2 B1 1.3808(16) . ?
N1 C2 1.3290(15) . ?
N1 C6 1.4371(14) . ?
N2 C4 1.3308(15) . ?
N2 C18 1.4420(14) . ?
N3 C30 1.4385(13) . ?
N3 C34 1.3265(14) . ?
N4 C34 1.3509(14) . ?
N4 B1 1.4102(16) . ?
C00F H00F 0.9800 . ?
C00F C34 1.5231(15) . ?
C00F C36 1.5336(17) . ?
C00F C37 1.5325(17) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.5147(16) . ?
C2 C3 1.4050(16) . ?
C3 H3 0.9300 . ?
C3 C4 1.4023(16) . ?
C4 C5 1.5171(16) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.4025(17) . ?
C6 C11 1.4081(17) . ?
C7 C8 1.3984(17) . ?
C7 C12 1.5212(19) . ?
C8 H8 0.9300 . ?
C8 C9 1.378(2) . ?
C9 H9 0.9300 . ?
C9 C10 1.374(2) . ?
C10 H10 0.9300 . ?
C10 C11 1.3962(18) . ?
C11 C15 1.5201(19) . ?
C12 H12 0.9800 . ?
C12 C13 1.535(2) . ?
C12 C14 1.521(2) . ?
C13 H13A 0.9600 . ?
C13 H13B 0.9600 . ?
C13 H13C 0.9600 . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15 0.9800 . ?
C15 H15A 0.9800 . ?
C15 C16 1.508(7) . ?
C15 C17 1.565(6) . ?
C15 C16A 1.542(7) . ?
C15 C17A 1.479(7) . ?
C18 C19 1.4017(18) . ?
C18 C23 1.4061(18) . ?
C19 C20 1.3976(18) . ?
C19 C24 1.516(2) . ?
C20 H20 0.9300 . ?
C20 C21 1.377(2) . ?
C21 H21 0.9300 . ?
C21 C22 1.379(2) . ?
C22 H22 0.9300 . ?
C22 C23 1.3957(18) . ?
C23 C27 1.509(2) . ?
C24 H24 0.9800 . ?
C24 C25 1.541(2) . ?
C24 C26 1.525(2) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27 0.9800 . ?
C27 H27A 0.9800 . ?
C27 C28 1.475(7) . ?
C27 C29 1.551(7) . ?
C27 C28A 1.614(8) . ?
C27 C29A 1.471(10) . ?
C30 C30 1.348(2) 2_666 ?
C30 C31 1.5179(14) . ?
C31 H31 0.9800 . ?
C31 C32 1.5288(16) . ?
C31 C33 1.5249(16) . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 C39 1.545(2) . ?
C38 C40 1.520(2) . ?
C38 C41 1.518(2) . ?
C39 C42 1.518(2) . ?
C39 C43 1.514(2) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C16A H16D 0.9600 . ?
C16A H16E 0.9600 . ?
C16A H16F 0.9600 . ?
C17A H17D 0.9600 . ?
C17A H17E 0.9600 . ?
C17A H17F 0.9600 . ?
C28A H28D 0.9600 . ?
C28A H28E 0.9600 . ?
C28A H28F 0.9600 . ?
C29A H29D 0.9600 . ?
C29A H29E 0.9600 . ?
C29A H29F 0.9600 . ?
C45 H45 0.9300 . ?
C45 C46 1.388(3) . ?
C45 C47 1.380(3) 2_655 ?
C45 C44 1.419(4) . ?
C46 H46 0.9300 . ?
C46 C47 1.364(3) . ?
C47 C45 1.380(3) 2_655 ?
C47 H47 0.9300 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
