#------------------------------------------------------------------------------
#$Date: 2020-11-06 13:56:18 +0200 (Fri, 06 Nov 2020) $
#$Revision: 258784 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/56/7705607.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_7705607
loop_
_publ_author_name
'Morris, Louis J.'
'Rajabi, Nasir A.'
'Hill, Michael S.'
'Manners, Ian'
'McMullin, Claire L.'
'Mahon, Mary F.'
_publ_section_title
;
 Phosphinoborane interception at magnesium by borane-assisted
 phosphine-borane dehydrogenation.
;
_journal_issue                   41
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              14584
_journal_page_last               14591
_journal_paper_doi               10.1039/d0dt03415k
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C71 H66 B3 F15 Mg N2 P2'
_chemical_formula_sum            'C71 H66 B3 F15 Mg N2 P2'
_chemical_formula_weight         1350.93
_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   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2019-08-09
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-08-22 deposited with the CCDC.	2020-10-07 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 95.9120(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   13.44930(10)
_cell_length_b                   22.32750(10)
_cell_length_c                   22.21820(10)
_cell_measurement_reflns_used    37847
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      72.8830
_cell_measurement_theta_min      3.6940
_cell_volume                     6636.40(7)
_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 0.997
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, EosS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0370
_diffrn_reflns_av_unetI/netI     0.0219
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            87586
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         73.121
_diffrn_reflns_theta_min         3.852
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.431
_exptl_absorpt_correction_T_max  0.965
_exptl_absorpt_correction_T_min  0.578
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2018)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.352
_exptl_crystal_description       block
_exptl_crystal_F_000             2792
_exptl_crystal_size_max          0.239
_exptl_crystal_size_mid          0.204
_exptl_crystal_size_min          0.136
_refine_diff_density_max         0.471
_refine_diff_density_min         -0.513
_refine_diff_density_rms         0.042
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     881
_refine_ls_number_reflns         13269
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.029
_refine_ls_R_factor_all          0.0423
_refine_ls_R_factor_gt           0.0377
_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)+(0.0471P)²+3.2975P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0972
_refine_ls_wR_factor_ref         0.1006
_reflns_Friedel_coverage         0.000
_reflns_number_gt                11922
_reflns_number_total             13269
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt03415k2.cif
_cod_data_source_block           s19msh137-cpd-5a
_cod_depositor_comments
'Adding full bibliography for 7705606--7705607.cif.'
_cod_database_code               7705607
_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
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C13(H13), C16(H16), C25(H25), C28(H28)
2.b Aromatic/amide H refined with riding coordinates:
 C8(H8), C9(H9), C10(H10), C20(H20), C21(H21), C22(H22), C31(H31), C32(H32),
 C33(H33), C34(H34), C35(H35), C37(H37), C38(H38), C39(H39), C40(H40), C41(H41),
  C43(H43), C44(H44), C45(H45), C46(H46), C47(H47), C49(H49), C50(H50),
 C51(H51), C52(H52), C53(H53)
2.c Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C5(H5A,H5B,H5C), C12(H12A,H12B,H12C), C14(H14A,H14B,H14C),
 C15(H15A,H15B,H15C), C17(H17A,H17B,H17C), C24(H24A,H24B,H24C), C26(H26A,H26B,
 H26C), C27(H27A,H27B,H27C), C29(H29A,H29B,H29C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
P1 P 0.00702(3) 0.22622(2) 0.69611(2) 0.02617(9) Uani 1 1 d . . . . .
P2 P 0.32630(3) 0.34568(2) 0.58247(2) 0.02265(8) Uani 1 1 d . . . . .
Mg1 Mg 0.19593(4) 0.22099(2) 0.68750(2) 0.02224(10) Uani 1 1 d . . . . .
H2A H 0.2197(16) 0.2561(9) 0.6002(9) 0.040(5) Uiso 1 1 d . . . . .
H2B H 0.3361(16) 0.2472(10) 0.6433(9) 0.040(5) Uiso 1 1 d . . . . .
H2C H 0.2488(15) 0.3007(9) 0.6658(9) 0.039(5) Uiso 1 1 d . . . . .
F1 F 0.33573(9) 0.27515(4) 0.37682(4) 0.0410(2) Uani 1 1 d . . . . .
F2 F 0.25618(8) 0.33609(5) 0.28296(4) 0.0394(2) Uani 1 1 d . . . . .
F3 F 0.20453(9) 0.45268(5) 0.29319(5) 0.0489(3) Uani 1 1 d . . . . .
F4 F 0.24303(9) 0.50850(5) 0.40216(5) 0.0462(3) Uani 1 1 d . . . . .
F5 F 0.33809(8) 0.45136(4) 0.49516(4) 0.0345(2) Uani 1 1 d . . . . .
F6 F 0.52087(7) 0.40761(4) 0.43494(4) 0.0355(2) Uani 1 1 d . . . . .
F7 F 0.71152(8) 0.42918(5) 0.46479(5) 0.0433(2) Uani 1 1 d . . . . .
F8 F 0.81229(8) 0.37733(5) 0.56322(6) 0.0507(3) Uani 1 1 d . . . . .
F9 F 0.71289(8) 0.30269(5) 0.63413(5) 0.0479(3) Uani 1 1 d . . . . .
F10 F 0.52096(7) 0.27735(4) 0.60336(4) 0.0340(2) Uani 1 1 d . . . . .
F11 F 0.20049(7) 0.26072(4) 0.48037(5) 0.0365(2) Uani 1 1 d . . . . .
F12 F 0.16720(9) 0.14758(5) 0.45049(6) 0.0512(3) Uani 1 1 d . . . . .
F13 F 0.32279(10) 0.07044(5) 0.44288(6) 0.0526(3) Uani 1 1 d . . . . .
F14 F 0.51316(9) 0.11070(5) 0.47129(6) 0.0510(3) Uani 1 1 d . . . . .
F15 F 0.54913(8) 0.22351(5) 0.49496(5) 0.0433(2) Uani 1 1 d . . . . .
N1 N 0.20266(9) 0.12709(5) 0.68938(5) 0.0236(2) Uani 1 1 d . . . . .
N2 N 0.24021(9) 0.22802(5) 0.78093(5) 0.0235(2) Uani 1 1 d . . . . .
C1 C 0.16003(13) 0.03885(7) 0.74867(8) 0.0331(3) Uani 1 1 d . . . . .
H1A H 0.0932 0.0293 0.7569 0.050 Uiso 1 1 calc GR . . . .
H1B H 0.2060 0.0282 0.7829 0.050 Uiso 1 1 calc GR . . . .
H1C H 0.1760 0.0169 0.7138 0.050 Uiso 1 1 calc GR . . . .
C2 C 0.16765(11) 0.10483(6) 0.73672(7) 0.0243(3) Uani 1 1 d . . . . .
C3 C 0.12750(11) 0.14273(7) 0.78405(7) 0.0254(3) Uani 1 1 d . . . . .
H3 H 0.1156(12) 0.1152(8) 0.8167(8) 0.021(4) Uiso 1 1 d . . . . .
C4 C 0.18949(11) 0.19253(7) 0.81213(6) 0.0260(3) Uani 1 1 d . . . . .
C5 C 0.18608(16) 0.19825(9) 0.87932(7) 0.0422(4) Uani 1 1 d . . . . .
H5A H 0.2108 0.2369 0.8925 0.063 Uiso 1 1 calc GR . . . .
H5B H 0.2269 0.1677 0.8997 0.063 Uiso 1 1 calc GR . . . .
H5C H 0.1184 0.1938 0.8887 0.063 Uiso 1 1 calc GR . . . .
C6 C 0.23109(12) 0.08602(6) 0.64318(7) 0.0265(3) Uani 1 1 d . . . . .
C7 C 0.15623(13) 0.05868(7) 0.60361(7) 0.0296(3) Uani 1 1 d . . . . .
C8 C 0.18555(14) 0.01746(8) 0.56168(8) 0.0358(4) Uani 1 1 d . . . . .
H8 H 0.1369 -0.0013 0.5354 0.043 Uiso 1 1 calc R . . . .
C9 C 0.28441(15) 0.00374(8) 0.55811(8) 0.0403(4) Uani 1 1 d . . . . .
H9 H 0.3021 -0.0247 0.5305 0.048 Uiso 1 1 calc R . . . .
C10 C 0.35715(14) 0.03254(8) 0.59590(8) 0.0387(4) Uani 1 1 d . . . . .
H10 H 0.4241 0.0239 0.5927 0.046 Uiso 1 1 calc R . . . .
C11 C 0.33259(12) 0.07438(7) 0.63883(7) 0.0314(3) Uani 1 1 d . . . . .
C12 C 0.00555(15) 0.09814(9) 0.54134(8) 0.0420(4) Uani 1 1 d . . . . .
H12A H 0.0410 0.1342 0.5336 0.063 Uiso 1 1 calc GR . . . .
H12B H -0.0644 0.1069 0.5412 0.063 Uiso 1 1 calc GR . . . .
H12C H 0.0148 0.0692 0.5105 0.063 Uiso 1 1 calc GR . . . .
C13 C 0.04569(13) 0.07293(7) 0.60314(7) 0.0327(3) Uani 1 1 d . . . . .
H13 H 0.0382 0.1038 0.6338 0.039 Uiso 1 1 calc R . . . .
C14 C -0.01650(15) 0.01828(9) 0.61795(10) 0.0458(4) Uani 1 1 d . . . . .
H14A H -0.0160 -0.0107 0.5861 0.069 Uiso 1 1 calc GR . . . .
H14B H -0.0840 0.0305 0.6216 0.069 Uiso 1 1 calc GR . . . .
H14C H 0.0116 0.0009 0.6554 0.069 Uiso 1 1 calc GR . . . .
C15 C 0.50196(16) 0.12453(11) 0.64668(12) 0.0566(6) Uani 1 1 d . . . . .
H15A H 0.5346 0.0909 0.6303 0.085 Uiso 1 1 calc GR . . . .
H15B H 0.5490 0.1461 0.6740 0.085 Uiso 1 1 calc GR . . . .
H15C H 0.4762 0.1505 0.6143 0.085 Uiso 1 1 calc GR . . . .
C16 C 0.41586(13) 0.10232(8) 0.68078(8) 0.0359(4) Uani 1 1 d . . . . .
H16 H 0.3880 0.1370 0.7002 0.043 Uiso 1 1 calc R . . . .
C17 C 0.45179(16) 0.05772(10) 0.73039(11) 0.0542(5) Uani 1 1 d . . . . .
H17A H 0.3970 0.0469 0.7526 0.081 Uiso 1 1 calc GR . . . .
H17B H 0.5037 0.0757 0.7573 0.081 Uiso 1 1 calc GR . . . .
H17C H 0.4773 0.0226 0.7124 0.081 Uiso 1 1 calc GR . . . .
C18 C 0.30444(12) 0.27197(7) 0.81404(7) 0.0280(3) Uani 1 1 d . . . . .
C19 C 0.40058(13) 0.25465(8) 0.83803(7) 0.0351(4) Uani 1 1 d . . . . .
C20 C 0.45920(15) 0.29600(9) 0.87325(8) 0.0434(4) Uani 1 1 d . . . . .
H20 H 0.5230 0.2851 0.8898 0.052 Uiso 1 1 calc R . . . .
C21 C 0.42427(16) 0.35218(9) 0.88380(8) 0.0460(5) Uani 1 1 d . . . . .
H21 H 0.4634 0.3787 0.9083 0.055 Uiso 1 1 calc R . . . .
C22 C 0.33115(16) 0.36948(8) 0.85816(8) 0.0417(4) Uani 1 1 d . . . . .
H22 H 0.3088 0.4081 0.8647 0.050 Uiso 1 1 calc R . . . .
C23 C 0.26932(13) 0.32998(7) 0.82243(7) 0.0325(3) Uani 1 1 d . . . . .
C24 C 0.53781(17) 0.20355(11) 0.79151(14) 0.0649(7) Uani 1 1 d . . . . .
H24A H 0.5186 0.2247 0.7545 0.097 Uiso 1 1 calc GR . . . .
H24B H 0.5653 0.1653 0.7824 0.097 Uiso 1 1 calc GR . . . .
H24C H 0.5871 0.2264 0.8160 0.097 Uiso 1 1 calc GR . . . .
C25 C 0.44619(14) 0.19437(9) 0.82582(9) 0.0437(4) Uani 1 1 d . . . . .
H25 H 0.3968 0.1713 0.7998 0.052 Uiso 1 1 calc R . . . .
C26 C 0.4731(2) 0.15851(11) 0.88384(13) 0.0728(8) Uani 1 1 d . . . . .
H26A H 0.5234 0.1796 0.9094 0.109 Uiso 1 1 calc GR . . . .
H26B H 0.4982 0.1199 0.8738 0.109 Uiso 1 1 calc GR . . . .
H26C H 0.4146 0.1536 0.9047 0.109 Uiso 1 1 calc GR . . . .
C27 C 0.17622(17) 0.41050(9) 0.76287(11) 0.0532(5) Uani 1 1 d . . . . .
H27A H 0.1938 0.4416 0.7919 0.080 Uiso 1 1 calc GR . . . .
H27B H 0.1133 0.4199 0.7404 0.080 Uiso 1 1 calc GR . . . .
H27C H 0.2269 0.4074 0.7356 0.080 Uiso 1 1 calc GR . . . .
C28 C 0.16764(14) 0.35115(8) 0.79573(8) 0.0369(4) Uani 1 1 d . . . . .
H28 H 0.1406 0.3213 0.7661 0.044 Uiso 1 1 calc R . . . .
C29 C 0.09513(18) 0.35707(12) 0.84397(11) 0.0581(6) Uani 1 1 d . . . . .
H29A H 0.0853 0.3185 0.8616 0.087 Uiso 1 1 calc GR . . . .
H29B H 0.0322 0.3721 0.8258 0.087 Uiso 1 1 calc GR . . . .
H29C H 0.1223 0.3842 0.8749 0.087 Uiso 1 1 calc GR . . . .
C30 C -0.05334(12) 0.29582(7) 0.71758(7) 0.0309(3) Uani 1 1 d . . . . .
C31 C -0.03687(14) 0.34906(8) 0.68743(8) 0.0374(4) Uani 1 1 d . . . . .
H31 H 0.0093 0.3501 0.6590 0.045 Uiso 1 1 calc R . . . .
C32 C -0.08910(16) 0.40048(9) 0.69968(9) 0.0456(4) Uani 1 1 d . . . . .
H32 H -0.0777 0.4358 0.6793 0.055 Uiso 1 1 calc R . . . .
C33 C -0.15768(16) 0.39991(10) 0.74167(11) 0.0514(5) Uani 1 1 d . . . . .
H33 H -0.1917 0.4347 0.7500 0.062 Uiso 1 1 calc R . . . .
C34 C -0.17557(16) 0.34700(10) 0.77142(10) 0.0506(5) Uani 1 1 d . . . . .
H34 H -0.2222 0.3462 0.7996 0.061 Uiso 1 1 calc R . . . .
C35 C -0.12404(14) 0.29531(8) 0.75924(8) 0.0395(4) Uani 1 1 d . . . . .
H35 H -0.1368 0.2599 0.7791 0.047 Uiso 1 1 calc R . . . .
C36 C -0.08115(12) 0.20793(8) 0.63003(7) 0.0320(3) Uani 1 1 d . . . . .
C37 C -0.07099(15) 0.23696(8) 0.57539(8) 0.0398(4) Uani 1 1 d . . . . .
H37 H -0.0165 0.2620 0.5722 0.048 Uiso 1 1 calc R . . . .
C38 C -0.14121(17) 0.22894(10) 0.52580(9) 0.0506(5) Uani 1 1 d . . . . .
H38 H -0.1333 0.2484 0.4896 0.061 Uiso 1 1 calc R . . . .
C39 C -0.22242(16) 0.19236(12) 0.52997(10) 0.0551(6) Uani 1 1 d . . . . .
H39 H -0.2692 0.1869 0.4966 0.066 Uiso 1 1 calc R . . . .
C40 C -0.23441(15) 0.16378(12) 0.58389(10) 0.0563(6) Uani 1 1 d . . . . .
H40 H -0.2896 0.1393 0.5868 0.068 Uiso 1 1 calc R . . . .
C41 C -0.16396(13) 0.17152(10) 0.63401(9) 0.0427(4) Uani 1 1 d . . . . .
H41 H -0.1725 0.1522 0.6702 0.051 Uiso 1 1 calc R . . . .
C42 C 0.21541(11) 0.39441(7) 0.57366(7) 0.0263(3) Uani 1 1 d . . . . .
C43 C 0.12908(14) 0.37586(9) 0.53916(9) 0.0417(4) Uani 1 1 d . . . . .
H43 H 0.1293 0.3401 0.5177 0.050 Uiso 1 1 calc R . . . .
C44 C 0.04242(14) 0.40991(10) 0.53621(10) 0.0480(5) Uani 1 1 d . . . . .
H44 H -0.0148 0.3968 0.5128 0.058 Uiso 1 1 calc R . . . .
C45 C 0.04046(14) 0.46268(9) 0.56749(8) 0.0413(4) Uani 1 1 d . . . . .
H45 H -0.0180 0.4852 0.5659 0.050 Uiso 1 1 calc R . . . .
C46 C 0.12564(16) 0.48203(9) 0.60122(10) 0.0472(5) Uani 1 1 d . . . . .
H46 H 0.1250 0.5181 0.6222 0.057 Uiso 1 1 calc R . . . .
C47 C 0.21278(14) 0.44825(8) 0.60436(9) 0.0406(4) Uani 1 1 d . . . . .
H47 H 0.2700 0.4620 0.6273 0.049 Uiso 1 1 calc R . . . .
C48 C 0.41604(11) 0.38672(7) 0.63489(7) 0.0259(3) Uani 1 1 d . . . . .
C49 C 0.46029(12) 0.44009(7) 0.61807(7) 0.0312(3) Uani 1 1 d . . . . .
H49 H 0.4430 0.4559 0.5797 0.037 Uiso 1 1 calc R . . . .
C50 C 0.52938(13) 0.46954(8) 0.65789(8) 0.0371(4) Uani 1 1 d . . . . .
H50 H 0.5575 0.5053 0.6463 0.045 Uiso 1 1 calc R . . . .
C51 C 0.55706(13) 0.44642(9) 0.71473(8) 0.0404(4) Uani 1 1 d . . . . .
H51 H 0.6043 0.4661 0.7412 0.048 Uiso 1 1 calc R . . . .
C52 C 0.51406(14) 0.39388(9) 0.73204(8) 0.0427(4) Uani 1 1 d . . . . .
H52 H 0.5324 0.3781 0.7703 0.051 Uiso 1 1 calc R . . . .
C53 C 0.44356(13) 0.36437(8) 0.69270(8) 0.0346(3) Uani 1 1 d . . . . .
H53 H 0.4144 0.3293 0.7051 0.042 Uiso 1 1 calc R . . . .
C54 C 0.33556(11) 0.35828(7) 0.44408(7) 0.0256(3) Uani 1 1 d . . . . .
C55 C 0.31414(12) 0.33281(7) 0.38721(7) 0.0286(3) Uani 1 1 d . . . . .
C56 C 0.27184(12) 0.36353(8) 0.33664(7) 0.0312(3) Uani 1 1 d . . . . .
C57 C 0.24609(12) 0.42252(8) 0.34171(8) 0.0334(3) Uani 1 1 d . . . . .
C58 C 0.26560(12) 0.45034(7) 0.39658(8) 0.0322(3) Uani 1 1 d . . . . .
C59 C 0.31131(12) 0.41882(7) 0.44514(7) 0.0277(3) Uani 1 1 d . . . . .
C60 C 0.50867(11) 0.34165(7) 0.51871(7) 0.0258(3) Uani 1 1 d . . . . .
C61 C 0.56285(12) 0.38047(7) 0.48584(7) 0.0280(3) Uani 1 1 d . . . . .
C62 C 0.66320(13) 0.39296(7) 0.50046(8) 0.0331(3) Uani 1 1 d . . . . .
C63 C 0.71470(12) 0.36684(8) 0.55007(9) 0.0366(4) Uani 1 1 d . . . . .
C64 C 0.66469(13) 0.32869(8) 0.58548(8) 0.0345(4) Uani 1 1 d . . . . .
C65 C 0.56506(12) 0.31706(7) 0.56882(7) 0.0294(3) Uani 1 1 d . . . . .
C66 C 0.37642(12) 0.24949(7) 0.49403(7) 0.0266(3) Uani 1 1 d . . . . .
C67 C 0.28176(13) 0.22474(7) 0.48180(7) 0.0301(3) Uani 1 1 d . . . . .
C68 C 0.26164(14) 0.16605(8) 0.46523(8) 0.0359(4) Uani 1 1 d . . . . .
C69 C 0.33968(15) 0.12699(7) 0.46107(8) 0.0384(4) Uani 1 1 d . . . . .
C70 C 0.43519(15) 0.14797(8) 0.47394(8) 0.0369(4) Uani 1 1 d . . . . .
C71 C 0.45191(13) 0.20780(7) 0.48870(7) 0.0320(3) Uani 1 1 d . . . . .
B1 B 0.00691(13) 0.16526(8) 0.76077(8) 0.0297(4) Uani 1 1 d . . . . .
H1D H -0.0243(16) 0.1851(10) 0.8035(10) 0.045(6) Uiso 1 1 d . . . . .
H1E H -0.0355(17) 0.1224(10) 0.7434(10) 0.047(6) Uiso 1 1 d . . . . .
B2 B 0.27994(14) 0.27901(8) 0.62690(8) 0.0295(4) Uani 1 1 d . . . . .
B3 B 0.39136(13) 0.32261(7) 0.50317(7) 0.0238(3) Uani 1 1 d . . . . .
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'
F F 0.0727 0.0534 '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'
P P 0.2955 0.4335 '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
C30 P1 Mg1 121.60(6) . . ?
C30 P1 B1 111.06(8) . . ?
C36 P1 Mg1 119.50(6) . . ?
C36 P1 C30 97.43(7) . . ?
C36 P1 B1 112.27(8) . . ?
B1 P1 Mg1 95.60(6) . . ?
C42 P2 B2 102.12(8) . . ?
C42 P2 B3 117.18(7) . . ?
C48 P2 C42 104.20(7) . . ?
C48 P2 B2 106.70(8) . . ?
C48 P2 B3 110.48(7) . . ?
B2 P2 B3 115.06(7) . . ?
P1 Mg1 H2A 106.9(6) . . ?
P1 Mg1 H2B 152.2(5) . . ?
P1 Mg1 H2C 110.9(6) . . ?
H2A Mg1 H2B 46.6(7) . . ?
H2A Mg1 H2C 50.6(8) . . ?
H2B Mg1 H2C 48.6(8) . . ?
N1 Mg1 P1 94.86(4) . . ?
N1 Mg1 H2A 111.9(6) . . ?
N1 Mg1 H2B 103.2(5) . . ?
N1 Mg1 H2C 151.7(6) . . ?
N1 Mg1 N2 92.73(5) . . ?
N2 Mg1 P1 96.01(4) . . ?
N2 Mg1 H2A 144.2(6) . . ?
N2 Mg1 H2B 104.0(5) . . ?
N2 Mg1 H2C 95.8(6) . . ?
C2 N1 Mg1 112.40(10) . . ?
C2 N1 C6 118.32(12) . . ?
C6 N1 Mg1 128.96(9) . . ?
C4 N2 Mg1 111.82(10) . . ?
C4 N2 C18 117.44(12) . . ?
C18 N2 Mg1 129.88(9) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N1 C2 C1 123.85(14) . . ?
N1 C2 C3 122.85(13) . . ?
C3 C2 C1 113.27(13) . . ?
C2 C3 H3 105.4(10) . . ?
C2 C3 B1 110.54(12) . . ?
C4 C3 C2 119.41(13) . . ?
C4 C3 H3 106.6(10) . . ?
C4 C3 B1 112.13(13) . . ?
B1 C3 H3 100.7(10) . . ?
N2 C4 C3 122.49(13) . . ?
N2 C4 C5 123.50(14) . . ?
C3 C4 C5 114.00(13) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 N1 119.40(14) . . ?
C11 C6 N1 119.54(14) . . ?
C11 C6 C7 121.05(14) . . ?
C6 C7 C13 123.40(14) . . ?
C8 C7 C6 118.07(15) . . ?
C8 C7 C13 118.51(15) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 C7 121.81(17) . . ?
C9 C8 H8 119.1 . . ?
C8 C9 H9 120.3 . . ?
C8 C9 C10 119.35(16) . . ?
C10 C9 H9 120.3 . . ?
C9 C10 H10 119.2 . . ?
C9 C10 C11 121.57(17) . . ?
C11 C10 H10 119.2 . . ?
C6 C11 C16 122.97(15) . . ?
C10 C11 C6 118.07(16) . . ?
C10 C11 C16 118.87(15) . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C13 C12 H12A 109.5 . . ?
C13 C12 H12B 109.5 . . ?
C13 C12 H12C 109.5 . . ?
C7 C13 C12 109.74(14) . . ?
C7 C13 H13 108.2 . . ?
C7 C13 C14 112.75(14) . . ?
C12 C13 H13 108.2 . . ?
C12 C13 C14 109.59(15) . . ?
C14 C13 H13 108.2 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C16 C15 H15A 109.5 . . ?
C16 C15 H15B 109.5 . . ?
C16 C15 H15C 109.5 . . ?
C11 C16 C15 112.21(16) . . ?
C11 C16 H16 107.7 . . ?
C11 C16 C17 109.54(14) . . ?
C15 C16 H16 107.7 . . ?
C17 C16 C15 111.68(17) . . ?
C17 C16 H16 107.7 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C19 C18 N2 118.84(14) . . ?
C23 C18 N2 120.06(14) . . ?
C23 C18 C19 121.09(15) . . ?
C18 C19 C25 123.50(15) . . ?
C20 C19 C18 118.36(17) . . ?
C20 C19 C25 118.09(17) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 C19 121.13(18) . . ?
C21 C20 H20 119.4 . . ?
C20 C21 H21 120.0 . . ?
C20 C21 C22 120.00(16) . . ?
C22 C21 H21 120.0 . . ?
C21 C22 H22 119.4 . . ?
C21 C22 C23 121.29(18) . . ?
C23 C22 H22 119.4 . . ?
C18 C23 C22 118.03(17) . . ?
C18 C23 C28 122.87(14) . . ?
C22 C23 C28 119.10(16) . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
C25 C24 H24C 109.5 . . ?
C19 C25 C24 109.41(17) . . ?
C19 C25 H25 108.0 . . ?
C19 C25 C26 112.29(19) . . ?
C24 C25 H25 108.0 . . ?
C24 C25 C26 111.0(2) . . ?
C26 C25 H25 108.0 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C28 C27 H27A 109.5 . . ?
C28 C27 H27B 109.5 . . ?
C28 C27 H27C 109.5 . . ?
C23 C28 C27 110.53(15) . . ?
C23 C28 H28 108.1 . . ?
C23 C28 C29 111.68(17) . . ?
C27 C28 H28 108.1 . . ?
C27 C28 C29 110.27(18) . . ?
C29 C28 H28 108.1 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C31 C30 P1 119.99(13) . . ?
C31 C30 C35 118.65(16) . . ?
C35 C30 P1 121.01(13) . . ?
C30 C31 H31 119.9 . . ?
C32 C31 C30 120.19(17) . . ?
C32 C31 H31 119.9 . . ?
C31 C32 H32 119.6 . . ?
C33 C32 C31 120.86(18) . . ?
C33 C32 H32 119.6 . . ?
C32 C33 H33 120.3 . . ?
C32 C33 C34 119.45(18) . . ?
C34 C33 H33 120.3 . . ?
C33 C34 H34 120.0 . . ?
C33 C34 C35 120.06(19) . . ?
C35 C34 H34 120.0 . . ?
C30 C35 H35 119.6 . . ?
C34 C35 C30 120.77(18) . . ?
C34 C35 H35 119.6 . . ?
C37 C36 P1 118.66(14) . . ?
C41 C36 P1 122.37(13) . . ?
C41 C36 C37 118.57(17) . . ?
C36 C37 H37 119.6 . . ?
C38 C37 C36 120.8(2) . . ?
C38 C37 H37 119.6 . . ?
C37 C38 H38 119.9 . . ?
C39 C38 C37 120.3(2) . . ?
C39 C38 H38 119.9 . . ?
C38 C39 H39 120.1 . . ?
C38 C39 C40 119.83(19) . . ?
C40 C39 H39 120.1 . . ?
C39 C40 H40 119.9 . . ?
C39 C40 C41 120.3(2) . . ?
C41 C40 H40 119.9 . . ?
C36 C41 C40 120.28(19) . . ?
C36 C41 H41 119.9 . . ?
C40 C41 H41 119.9 . . ?
C43 C42 P2 120.36(13) . . ?
C47 C42 P2 121.50(13) . . ?
C47 C42 C43 117.98(15) . . ?
C42 C43 H43 119.5 . . ?
C42 C43 C44 120.93(17) . . ?
C44 C43 H43 119.5 . . ?
C43 C44 H44 119.8 . . ?
C45 C44 C43 120.48(18) . . ?
C45 C44 H44 119.8 . . ?
C44 C45 H45 120.4 . . ?
C44 C45 C46 119.30(17) . . ?
C46 C45 H45 120.4 . . ?
C45 C46 H46 119.7 . . ?
C45 C46 C47 120.59(18) . . ?
C47 C46 H46 119.7 . . ?
C42 C47 C46 120.71(17) . . ?
C42 C47 H47 119.6 . . ?
C46 C47 H47 119.6 . . ?
C49 C48 P2 121.73(12) . . ?
C53 C48 P2 120.13(12) . . ?
C53 C48 C49 118.13(15) . . ?
C48 C49 H49 119.6 . . ?
C50 C49 C48 120.70(16) . . ?
C50 C49 H49 119.6 . . ?
C49 C50 H50 119.7 . . ?
C51 C50 C49 120.55(17) . . ?
C51 C50 H50 119.7 . . ?
C50 C51 H51 120.3 . . ?
C50 C51 C52 119.47(16) . . ?
C52 C51 H51 120.3 . . ?
C51 C52 H52 119.8 . . ?
C51 C52 C53 120.44(17) . . ?
C53 C52 H52 119.8 . . ?
C48 C53 H53 119.7 . . ?
C52 C53 C48 120.69(16) . . ?
C52 C53 H53 119.7 . . ?
C55 C54 C59 112.73(14) . . ?
C55 C54 B3 124.16(13) . . ?
C59 C54 B3 122.96(13) . . ?
F1 C55 C54 121.33(14) . . ?
F1 C55 C56 114.34(14) . . ?
C56 C55 C54 124.32(15) . . ?
F2 C56 C55 120.61(15) . . ?
F2 C56 C57 119.72(15) . . ?
C57 C56 C55 119.67(15) . . ?
F3 C57 C56 120.27(16) . . ?
F3 C57 C58 120.86(16) . . ?
C58 C57 C56 118.85(15) . . ?
F4 C58 C57 119.77(15) . . ?
F4 C58 C59 120.56(15) . . ?
C57 C58 C59 119.63(15) . . ?
F5 C59 C54 119.69(14) . . ?
F5 C59 C58 115.52(14) . . ?
C58 C59 C54 124.68(15) . . ?
C61 C60 C65 113.23(14) . . ?
C61 C60 B3 126.77(14) . . ?
C65 C60 B3 119.99(13) . . ?
F6 C61 C60 121.52(14) . . ?
F6 C61 C62 114.74(14) . . ?
C62 C61 C60 123.70(15) . . ?
F7 C62 C61 120.10(16) . . ?
F7 C62 C63 119.65(15) . . ?
C63 C62 C61 120.20(15) . . ?
F8 C63 C62 120.34(17) . . ?
F8 C63 C64 120.61(17) . . ?
C62 C63 C64 119.04(15) . . ?
F9 C64 C63 120.35(16) . . ?
F9 C64 C65 120.90(16) . . ?
C65 C64 C63 118.73(16) . . ?
F10 C65 C60 118.58(14) . . ?
F10 C65 C64 116.32(15) . . ?
C64 C65 C60 125.07(15) . . ?
C67 C66 C71 112.29(14) . . ?
C67 C66 B3 120.92(14) . . ?
C71 C66 B3 126.16(14) . . ?
F11 C67 C66 119.34(14) . . ?
F11 C67 C68 114.92(15) . . ?
C68 C67 C66 125.48(16) . . ?
F12 C68 C67 120.72(17) . . ?
F12 C68 C69 119.87(16) . . ?
C69 C68 C67 119.34(17) . . ?
F13 C69 C68 120.78(18) . . ?
F13 C69 C70 120.81(17) . . ?
C70 C69 C68 118.36(16) . . ?
F14 C70 C69 119.87(16) . . ?
F14 C70 C71 119.84(17) . . ?
C69 C70 C71 120.27(16) . . ?
F15 C71 C66 121.73(15) . . ?
F15 C71 C70 114.01(15) . . ?
C70 C71 C66 124.19(16) . . ?
P1 B1 H1D 110.9(11) . . ?
P1 B1 H1E 111.3(11) . . ?
C3 B1 P1 110.30(10) . . ?
C3 B1 H1D 105.8(11) . . ?
C3 B1 H1E 105.9(11) . . ?
H1D B1 H1E 112.2(15) . . ?
P2 B2 H2A 110.3(11) . . ?
P2 B2 H2B 115.6(11) . . ?
P2 B2 H2C 103.3(11) . . ?
H2A B2 H2B 109.5(16) . . ?
H2A B2 H2C 108.2(15) . . ?
H2B B2 H2C 109.5(15) . . ?
C54 B3 P2 110.68(10) . . ?
C54 B3 C66 109.84(12) . . ?
C60 B3 P2 103.54(10) . . ?
C60 B3 C54 113.11(12) . . ?
C60 B3 C66 112.61(12) . . ?
C66 B3 P2 106.73(9) . . ?
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
P1 Mg1 2.5701(6) . ?
P1 C30 1.8389(17) . ?
P1 C36 1.8358(17) . ?
P1 B1 1.9791(18) . ?
P2 C42 1.8403(15) . ?
P2 C48 1.8339(16) . ?
P2 B2 1.9251(17) . ?
P2 B3 2.1100(16) . ?
Mg1 H2A 2.15(2) . ?
Mg1 H2B 2.29(2) . ?
Mg1 H2C 1.99(2) . ?
Mg1 N1 2.0986(13) . ?
Mg1 N2 2.1057(13) . ?
F1 C55 1.3450(18) . ?
F2 C56 1.3381(19) . ?
F3 C57 1.3430(19) . ?
F4 C58 1.3421(19) . ?
F5 C59 1.3453(18) . ?
F6 C61 1.3541(19) . ?
F7 C62 1.3456(19) . ?
F8 C63 1.336(2) . ?
F9 C64 1.335(2) . ?
F10 C65 1.3492(19) . ?
F11 C67 1.3542(19) . ?
F12 C68 1.343(2) . ?
F13 C69 1.338(2) . ?
F14 C70 1.345(2) . ?
F15 C71 1.347(2) . ?
N1 C2 1.2950(19) . ?
N1 C6 1.4567(19) . ?
N2 C4 1.293(2) . ?
N2 C18 1.4558(18) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.502(2) . ?
C2 C3 1.494(2) . ?
C3 H3 0.976(17) . ?
C3 C4 1.488(2) . ?
C3 B1 1.726(2) . ?
C4 C5 1.504(2) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.406(2) . ?
C6 C11 1.403(2) . ?
C7 C8 1.395(2) . ?
C7 C13 1.519(2) . ?
C8 H8 0.9300 . ?
C8 C9 1.375(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.381(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.399(2) . ?
C11 C16 1.515(2) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C12 C13 1.530(2) . ?
C13 H13 0.9800 . ?
C13 C14 1.534(3) . ?
C14 H14A 0.9600 . ?
C14 H14B 0.9600 . ?
C14 H14C 0.9600 . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C15 C16 1.530(3) . ?
C16 H16 0.9800 . ?
C16 C17 1.527(3) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.401(2) . ?
C18 C23 1.398(2) . ?
C19 C20 1.400(2) . ?
C19 C25 1.515(3) . ?
C20 H20 0.9300 . ?
C20 C21 1.368(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.377(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.401(2) . ?
C23 C28 1.509(3) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C24 C25 1.528(3) . ?
C25 H25 0.9800 . ?
C25 C26 1.529(3) . ?
C26 H26A 0.9600 . ?
C26 H26B 0.9600 . ?
C26 H26C 0.9600 . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C27 C28 1.523(3) . ?
C28 H28 0.9800 . ?
C28 C29 1.527(3) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C31 1.393(2) . ?
C30 C35 1.394(2) . ?
C31 H31 0.9300 . ?
C31 C32 1.387(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.378(3) . ?
C33 H33 0.9300 . ?
C33 C34 1.387(3) . ?
C34 H34 0.9300 . ?
C34 C35 1.387(3) . ?
C35 H35 0.9300 . ?
C36 C37 1.395(2) . ?
C36 C41 1.389(3) . ?
C37 H37 0.9300 . ?
C37 C38 1.387(3) . ?
C38 H38 0.9300 . ?
C38 C39 1.375(4) . ?
C39 H39 0.9300 . ?
C39 C40 1.381(3) . ?
C40 H40 0.9300 . ?
C40 C41 1.397(3) . ?
C41 H41 0.9300 . ?
C42 C43 1.387(2) . ?
C42 C47 1.384(2) . ?
C43 H43 0.9300 . ?
C43 C44 1.387(3) . ?
C44 H44 0.9300 . ?
C44 C45 1.370(3) . ?
C45 H45 0.9300 . ?
C45 C46 1.372(3) . ?
C46 H46 0.9300 . ?
C46 C47 1.389(3) . ?
C47 H47 0.9300 . ?
C48 C49 1.400(2) . ?
C48 C53 1.392(2) . ?
C49 H49 0.9300 . ?
C49 C50 1.382(2) . ?
C50 H50 0.9300 . ?
C50 C51 1.380(3) . ?
C51 H51 0.9300 . ?
C51 C52 1.380(3) . ?
C52 H52 0.9300 . ?
C52 C53 1.388(3) . ?
C53 H53 0.9300 . ?
C54 C55 1.389(2) . ?
C54 C59 1.391(2) . ?
C54 B3 1.649(2) . ?
C55 C56 1.387(2) . ?
C56 C57 1.369(2) . ?
C57 C58 1.369(2) . ?
C58 C59 1.379(2) . ?
C60 C61 1.388(2) . ?
C60 C65 1.394(2) . ?
C60 B3 1.636(2) . ?
C61 C62 1.384(2) . ?
C62 C63 1.370(3) . ?
C63 C64 1.381(3) . ?
C64 C65 1.378(2) . ?
C66 C67 1.389(2) . ?
C66 C71 1.391(2) . ?
C66 B3 1.655(2) . ?
C67 C68 1.380(2) . ?
C68 C69 1.375(3) . ?
C69 C70 1.369(3) . ?
C70 C71 1.388(2) . ?
B1 H1D 1.17(2) . ?
B1 H1E 1.16(2) . ?
B2 H2A 1.08(2) . ?
B2 H2B 1.07(2) . ?
B2 H2C 1.11(2) . ?
