#------------------------------------------------------------------------------
#$Date: 2020-11-06 13:56:18 +0200 (Fri, 06 Nov 2020) $
#$Revision: 258784 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/56/7705606.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_7705606
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         'C66 H62 B2 Ca F15 N2 P'
_chemical_formula_sum            'C66 H62 B2 Ca F15 N2 P'
_chemical_formula_weight         1260.84
_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   mixed
_atom_sites_solution_primary     iterative
_audit_creation_date             2019-02-27
_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                96.633(2)
_cell_angle_beta                 95.263(2)
_cell_angle_gamma                109.145(2)
_cell_formula_units_Z            2
_cell_length_a                   14.2828(3)
_cell_length_b                   15.1493(3)
_cell_length_c                   15.1514(3)
_cell_measurement_reflns_used    15780
_cell_measurement_temperature    150.01(10)
_cell_measurement_theta_max      73.2150
_cell_measurement_theta_min      4.6360
_cell_volume                     3046.84(12)
_computing_cell_refinement       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.43 (Rigaku OD, 2015)'
_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 zero, 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  0.0369
_diffrn_reflns_av_unetI/netI     0.0369
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            37670
_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         73.489
_diffrn_reflns_theta_min         2.965
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    1.907
_exptl_absorpt_correction_T_max  0.968
_exptl_absorpt_correction_T_min  0.922
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.38.43 (Rigaku Oxford Diffraction, 2015)
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    1.374
_exptl_crystal_description       block
_exptl_crystal_F_000             1304
_exptl_crystal_size_max          0.158
_exptl_crystal_size_mid          0.132
_exptl_crystal_size_min          0.063
_refine_diff_density_max         0.310
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.043
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.036
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     811
_refine_ls_number_reflns         12199
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.036
_refine_ls_R_factor_all          0.0482
_refine_ls_R_factor_gt           0.0371
_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)+(0.0403P)²+0.8094P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0879
_refine_ls_wR_factor_ref         0.0928
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10023
_reflns_number_total             12199
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt03415k2.cif
_cod_data_source_block           s19msh20-cpd-4a
_cod_depositor_comments
'Adding full bibliography for 7705606--7705607.cif.'
_cod_original_cell_volume        3046.84(11)
_cod_database_code               7705606
_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
 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), C38(H38), C39(H39), C40(H40), C41(H41), C42(H42),
  C44(H44), C45(H45), C46(H46), C47(H47), C48(H48)
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), C36(H36A,H36B,H36C)
;
_olex2_submission_special_instructions 'No special instructions were received'
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
Ca1 Ca 0.69506(2) 0.44003(2) 0.26101(2) 0.02015(7) Uani 1 1 d . . . . .
H1D H 0.6585(16) 0.5729(16) 0.2197(15) 0.038(6) Uiso 1 1 d . . . . .
H1E H 0.6761(16) 0.5958(15) 0.3448(14) 0.034(6) Uiso 1 1 d . . . . .
H1F H 0.7863(16) 0.6108(16) 0.2862(14) 0.037(6) Uiso 1 1 d . . . . .
P1 P 0.71746(3) 0.74882(3) 0.27378(3) 0.01843(8) Uani 1 1 d . . . . .
F1 F 0.69059(9) 0.94940(7) 0.29373(7) 0.0347(2) Uani 1 1 d . . . . .
F2 F 0.59155(11) 1.04475(9) 0.37971(9) 0.0520(3) Uani 1 1 d . . . . .
F3 F 0.61888(13) 1.08019(11) 0.56203(10) 0.0629(4) Uani 1 1 d . . . . .
F4 F 0.74894(12) 1.01585(9) 0.65609(8) 0.0525(3) Uani 1 1 d . . . . .
F5 F 0.84334(9) 0.91636(8) 0.57344(7) 0.0345(2) Uani 1 1 d . . . . .
F6 F 1.04148(7) 0.87361(8) 0.42511(7) 0.0332(2) Uani 1 1 d . . . . .
F7 F 1.10253(8) 0.76872(9) 0.52664(8) 0.0396(3) Uani 1 1 d . . . . .
F8 F 0.96950(10) 0.63829(10) 0.60695(9) 0.0468(3) Uani 1 1 d . . . . .
F9 F 0.77302(8) 0.61553(8) 0.57859(7) 0.0344(2) Uani 1 1 d . . . . .
F10 F 0.70845(7) 0.72224(7) 0.47784(7) 0.0272(2) Uani 1 1 d . . . . .
F11 F 0.89237(9) 1.06829(7) 0.35563(8) 0.0398(3) Uani 1 1 d . . . . .
F12 F 1.01133(11) 1.14757(9) 0.24290(10) 0.0556(4) Uani 1 1 d . . . . .
F13 F 1.08782(11) 1.04347(10) 0.12967(9) 0.0591(4) Uani 1 1 d . . . . .
F14 F 1.05523(10) 0.85965(10) 0.14613(9) 0.0495(3) Uani 1 1 d . . . . .
F15 F 0.93845(7) 0.77825(7) 0.26249(7) 0.0291(2) Uani 1 1 d . . . . .
N1 N 0.77937(10) 0.40570(10) 0.14573(10) 0.0239(3) Uani 1 1 d . . . . .
N2 N 0.55371(10) 0.34954(9) 0.16532(9) 0.0208(3) Uani 1 1 d . . . . .
C1 C 0.80738(16) 0.45498(17) -0.00233(14) 0.0406(5) Uani 1 1 d . . . . .
H1A H 0.8464 0.5211 0.0115 0.061 Uiso 1 1 calc GR . . . .
H1B H 0.7657 0.4429 -0.0589 0.061 Uiso 1 1 calc GR . . . .
H1C H 0.8513 0.4188 -0.0057 0.061 Uiso 1 1 calc GR . . . .
C2 C 0.74236(13) 0.42684(12) 0.07045(11) 0.0251(3) Uani 1 1 d . . . . .
C3 C 0.64355(13) 0.42636(12) 0.05133(11) 0.0244(3) Uani 1 1 d . . . . .
H3 H 0.6328(14) 0.4510(14) -0.0015(14) 0.025(5) Uiso 1 1 d . . . . .
C4 C 0.55522(12) 0.38344(11) 0.08814(11) 0.0223(3) Uani 1 1 d . . . . .
C5 C 0.45842(13) 0.37685(13) 0.03370(12) 0.0289(4) Uani 1 1 d . . . . .
H5A H 0.4127 0.3130 0.0254 0.043 Uiso 1 1 calc GR . . . .
H5B H 0.4715 0.3952 -0.0237 0.043 Uiso 1 1 calc GR . . . .
H5C H 0.4295 0.4182 0.0648 0.043 Uiso 1 1 calc GR . . . .
C6 C 0.87313(13) 0.38878(12) 0.14896(12) 0.0254(3) Uani 1 1 d . . . . .
C7 C 0.87190(14) 0.29657(13) 0.11778(13) 0.0297(4) Uani 1 1 d . . . . .
C8 C 0.96211(14) 0.27959(14) 0.12310(13) 0.0334(4) Uani 1 1 d . . . . .
H8 H 0.9623 0.2198 0.1010 0.040 Uiso 1 1 calc R . . . .
C9 C 1.05112(14) 0.34907(14) 0.16031(13) 0.0343(4) Uani 1 1 d . . . . .
H9 H 1.1103 0.3357 0.1647 0.041 Uiso 1 1 calc R . . . .
C10 C 1.05178(14) 0.43887(14) 0.19110(13) 0.0325(4) Uani 1 1 d . . . . .
H10 H 1.1119 0.4857 0.2162 0.039 Uiso 1 1 calc R . . . .
C11 C 0.96398(13) 0.46048(13) 0.18517(12) 0.0283(4) Uani 1 1 d . . . . .
C12 C 0.7639(2) 0.12641(16) 0.1165(2) 0.0578(6) Uani 1 1 d . . . . .
H12A H 0.8169 0.1033 0.1030 0.087 Uiso 1 1 calc GR . . . .
H12B H 0.7006 0.0795 0.0913 0.087 Uiso 1 1 calc GR . . . .
H12C H 0.7665 0.1395 0.1803 0.087 Uiso 1 1 calc GR . . . .
C13 C 0.77624(15) 0.21720(14) 0.07636(15) 0.0382(4) Uani 1 1 d . . . . .
H13 H 0.7199 0.2378 0.0891 0.046 Uiso 1 1 calc R . . . .
C14 C 0.77112(19) 0.1971(2) -0.02496(17) 0.0597(7) Uani 1 1 d . . . . .
H14A H 0.7750 0.2534 -0.0499 0.090 Uiso 1 1 calc GR . . . .
H14B H 0.7091 0.1479 -0.0496 0.090 Uiso 1 1 calc GR . . . .
H14C H 0.8260 0.1773 -0.0393 0.090 Uiso 1 1 calc GR . . . .
C15 C 1.03648(19) 0.62854(16) 0.15698(18) 0.0526(6) Uani 1 1 d . . . . .
H15A H 1.1040 0.6292 0.1676 0.079 Uiso 1 1 calc GR . . . .
H15B H 1.0354 0.6914 0.1728 0.079 Uiso 1 1 calc GR . . . .
H15C H 1.0106 0.6063 0.0947 0.079 Uiso 1 1 calc GR . . . .
C16 C 0.97178(14) 0.56273(13) 0.21421(14) 0.0334(4) Uani 1 1 d . . . . .
H16 H 0.9043 0.5660 0.2046 0.040 Uiso 1 1 calc R . . . .
C17 C 1.01277(19) 0.59808(17) 0.31307(16) 0.0507(6) Uani 1 1 d . . . . .
H17A H 0.9688 0.5602 0.3492 0.076 Uiso 1 1 calc GR . . . .
H17B H 1.0173 0.6629 0.3275 0.076 Uiso 1 1 calc GR . . . .
H17C H 1.0781 0.5934 0.3248 0.076 Uiso 1 1 calc GR . . . .
C18 C 0.45940(12) 0.29498(12) 0.18959(11) 0.0222(3) Uani 1 1 d . . . . .
C19 C 0.39832(13) 0.33924(12) 0.23061(11) 0.0258(3) Uani 1 1 d . . . . .
C20 C 0.31037(14) 0.28262(14) 0.25786(12) 0.0314(4) Uani 1 1 d . . . . .
H20 H 0.2690 0.3110 0.2843 0.038 Uiso 1 1 calc R . . . .
C21 C 0.28383(14) 0.18568(14) 0.24627(13) 0.0342(4) Uani 1 1 d . . . . .
H21 H 0.2254 0.1492 0.2654 0.041 Uiso 1 1 calc R . . . .
C22 C 0.34424(14) 0.14260(13) 0.20615(12) 0.0319(4) Uani 1 1 d . . . . .
H22 H 0.3255 0.0770 0.1981 0.038 Uiso 1 1 calc R . . . .
C23 C 0.43242(13) 0.19544(12) 0.17773(11) 0.0256(3) Uani 1 1 d . . . . .
C24 C 0.48664(17) 0.05022(14) 0.16424(15) 0.0410(5) Uani 1 1 d . . . . .
H24A H 0.4902 0.0558 0.2283 0.061 Uiso 1 1 calc GR . . . .
H24B H 0.5389 0.0286 0.1455 0.061 Uiso 1 1 calc GR . . . .
H24C H 0.4228 0.0057 0.1368 0.061 Uiso 1 1 calc GR . . . .
C25 C 0.49960(14) 0.14720(12) 0.13558(12) 0.0282(4) Uani 1 1 d . . . . .
H25 H 0.5691 0.1879 0.1563 0.034 Uiso 1 1 calc R . . . .
C26 C 0.48371(16) 0.13676(15) 0.03326(13) 0.0378(4) Uani 1 1 d . . . . .
H26A H 0.4149 0.1008 0.0111 0.057 Uiso 1 1 calc GR . . . .
H26B H 0.5257 0.1047 0.0090 0.057 Uiso 1 1 calc GR . . . .
H26C H 0.5005 0.1983 0.0154 0.057 Uiso 1 1 calc GR . . . .
C27 C 0.34127(15) 0.47990(15) 0.21920(17) 0.0426(5) Uani 1 1 d . . . . .
H27A H 0.3157 0.4526 0.1577 0.064 Uiso 1 1 calc GR . . . .
H27B H 0.3659 0.5476 0.2243 0.064 Uiso 1 1 calc GR . . . .
H27C H 0.2888 0.4608 0.2557 0.064 Uiso 1 1 calc GR . . . .
C28 C 0.42668(13) 0.44587(13) 0.25102(13) 0.0296(4) Uani 1 1 d . . . . .
H28 H 0.4833 0.4743 0.2193 0.036 Uiso 1 1 calc R . . . .
C29 C 0.46052(15) 0.48050(14) 0.35177(14) 0.0377(4) Uani 1 1 d . . . . .
H29A H 0.4072 0.4511 0.3845 0.057 Uiso 1 1 calc GR . . . .
H29B H 0.4775 0.5479 0.3636 0.057 Uiso 1 1 calc GR . . . .
H29C H 0.5180 0.4641 0.3702 0.057 Uiso 1 1 calc GR . . . .
C30 C 0.61959(16) 0.31270(16) 0.40703(13) 0.0391(5) Uani 1 1 d . . . . .
C31 C 0.68137(16) 0.40032(16) 0.45267(13) 0.0394(5) Uani 1 1 d . . . . .
H31 H 0.6555 0.4356 0.4915 0.047 Uiso 1 1 calc R . . . .
C32 C 0.78151(16) 0.43589(15) 0.44101(14) 0.0411(5) Uani 1 1 d . . . . .
H32 H 0.8223 0.4944 0.4724 0.049 Uiso 1 1 calc R . . . .
C33 C 0.82079(16) 0.38471(17) 0.38303(16) 0.0441(5) Uani 1 1 d . . . . .
H33 H 0.8880 0.4085 0.3757 0.053 Uiso 1 1 calc R . . . .
C34 C 0.76007(19) 0.29829(16) 0.33599(15) 0.0449(5) Uani 1 1 d . . . . .
H34 H 0.7861 0.2639 0.2964 0.054 Uiso 1 1 calc R . . . .
C35 C 0.66042(19) 0.26272(14) 0.34775(13) 0.0436(5) Uani 1 1 d . . . . .
H35 H 0.6199 0.2045 0.3156 0.052 Uiso 1 1 calc R . . . .
C36 C 0.51287(19) 0.2699(2) 0.42279(17) 0.0653(8) Uani 1 1 d . . . . .
H36A H 0.4963 0.3138 0.4640 0.098 Uiso 1 1 calc GR . . . .
H36B H 0.5046 0.2127 0.4476 0.098 Uiso 1 1 calc GR . . . .
H36C H 0.4695 0.2558 0.3669 0.098 Uiso 1 1 calc GR . . . .
C37 C 0.74993(12) 0.76818(12) 0.16153(11) 0.0221(3) Uani 1 1 d . . . . .
C38 C 0.77978(13) 0.70230(12) 0.11016(11) 0.0259(3) Uani 1 1 d . . . . .
H38 H 0.7790 0.6470 0.1316 0.031 Uiso 1 1 calc R . . . .
C39 C 0.81069(15) 0.71818(14) 0.02738(12) 0.0337(4) Uani 1 1 d . . . . .
H39 H 0.8311 0.6739 -0.0057 0.040 Uiso 1 1 calc R . . . .
C40 C 0.81127(15) 0.79925(14) -0.00607(12) 0.0350(4) Uani 1 1 d . . . . .
H40 H 0.8316 0.8095 -0.0617 0.042 Uiso 1 1 calc R . . . .
C41 C 0.78137(15) 0.86511(13) 0.04367(12) 0.0325(4) Uani 1 1 d . . . . .
H41 H 0.7813 0.9197 0.0212 0.039 Uiso 1 1 calc R . . . .
C42 C 0.75140(13) 0.85042(12) 0.12688(12) 0.0272(3) Uani 1 1 d . . . . .
H42 H 0.7321 0.8956 0.1600 0.033 Uiso 1 1 calc R . . . .
C43 C 0.58879(12) 0.75005(11) 0.26818(11) 0.0220(3) Uani 1 1 d . . . . .
C44 C 0.54334(13) 0.75218(13) 0.34538(11) 0.0267(3) Uani 1 1 d . . . . .
H44 H 0.5781 0.7523 0.4004 0.032 Uiso 1 1 calc R . . . .
C45 C 0.44650(15) 0.75414(14) 0.34098(13) 0.0342(4) Uani 1 1 d . . . . .
H45 H 0.4172 0.7559 0.3932 0.041 Uiso 1 1 calc R . . . .
C46 C 0.39314(14) 0.75350(15) 0.25980(14) 0.0375(4) Uani 1 1 d . . . . .
H46 H 0.3286 0.7555 0.2572 0.045 Uiso 1 1 calc R . . . .
C47 C 0.43712(15) 0.74984(16) 0.18272(14) 0.0396(5) Uani 1 1 d . . . . .
H47 H 0.4016 0.7486 0.1277 0.048 Uiso 1 1 calc R . . . .
C48 C 0.53396(14) 0.74799(14) 0.18658(12) 0.0320(4) Uani 1 1 d . . . . .
H48 H 0.5625 0.7453 0.1340 0.038 Uiso 1 1 calc R . . . .
C49 C 0.76655(13) 0.91939(11) 0.42745(11) 0.0241(3) Uani 1 1 d . . . . .
C50 C 0.70318(14) 0.95875(12) 0.38419(12) 0.0289(4) Uani 1 1 d . . . . .
C51 C 0.65268(16) 1.01057(13) 0.42692(14) 0.0362(4) Uani 1 1 d . . . . .
C52 C 0.66629(17) 1.02866(15) 0.51898(15) 0.0412(5) Uani 1 1 d . . . . .
C53 C 0.73081(17) 0.99526(14) 0.56608(13) 0.0362(4) Uani 1 1 d . . . . .
C54 C 0.77885(14) 0.94226(12) 0.52041(12) 0.0275(4) Uani 1 1 d . . . . .
C55 C 0.86912(12) 0.79845(11) 0.43842(10) 0.0215(3) Uani 1 1 d . . . . .
C56 C 0.96954(13) 0.80870(12) 0.45810(11) 0.0245(3) Uani 1 1 d . . . . .
C57 C 1.00459(13) 0.75613(13) 0.51308(12) 0.0282(4) Uani 1 1 d . . . . .
C58 C 0.93845(14) 0.69091(13) 0.55382(12) 0.0299(4) Uani 1 1 d . . . . .
C59 C 0.83870(14) 0.67965(12) 0.53907(11) 0.0262(3) Uani 1 1 d . . . . .
C60 C 0.80689(12) 0.73325(12) 0.48404(11) 0.0226(3) Uani 1 1 d . . . . .
C61 C 0.90401(12) 0.91644(12) 0.31225(11) 0.0241(3) Uani 1 1 d . . . . .
C62 C 0.92850(14) 1.01133(13) 0.30470(12) 0.0307(4) Uani 1 1 d . . . . .
C63 C 0.99061(15) 1.05483(14) 0.24547(14) 0.0387(5) Uani 1 1 d . . . . .
C64 C 1.03094(15) 1.00336(16) 0.19038(14) 0.0400(5) Uani 1 1 d . . . . .
C65 C 1.01365(14) 0.91031(15) 0.19766(13) 0.0356(4) Uani 1 1 d . . . . .
C66 C 0.95235(13) 0.87006(12) 0.25801(12) 0.0273(4) Uani 1 1 d . . . . .
B1 B 0.70902(14) 0.61947(13) 0.28342(12) 0.0215(3) Uani 1 1 d . . . . .
B2 B 0.82274(14) 0.85665(12) 0.37215(12) 0.0211(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'
Ca Ca 0.3641 1.2855 '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'
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
H1D Ca1 H1E 43.1(7) . . ?
H1D Ca1 H1F 45.7(7) . . ?
H1E Ca1 H1F 42.0(7) . . ?
N1 Ca1 H1D 101.7(5) . . ?
N1 Ca1 H1E 135.5(5) . . ?
N1 Ca1 H1F 95.4(5) . . ?
N1 Ca1 C30 125.87(6) . . ?
N1 Ca1 C31 136.25(5) . . ?
N1 Ca1 C32 116.12(6) . . ?
N1 Ca1 C33 89.72(6) . . ?
N1 Ca1 C34 82.18(6) . . ?
N1 Ca1 C35 99.86(6) . . ?
N2 Ca1 H1D 86.3(5) . . ?
N2 Ca1 H1E 112.2(5) . . ?
N2 Ca1 H1F 131.2(5) . . ?
N2 Ca1 N1 84.76(5) . . ?
N2 Ca1 C30 88.85(5) . . ?
N2 Ca1 C31 111.95(5) . . ?
N2 Ca1 C32 135.64(6) . . ?
N2 Ca1 C33 129.84(6) . . ?
N2 Ca1 C34 102.39(6) . . ?
N2 Ca1 C35 84.14(5) . . ?
C30 Ca1 H1D 131.5(5) . . ?
C30 Ca1 H1E 96.4(5) . . ?
C30 Ca1 H1F 126.9(5) . . ?
C31 Ca1 H1D 118.9(5) . . ?
C31 Ca1 H1E 77.1(5) . . ?
C31 Ca1 H1F 101.3(5) . . ?
C31 Ca1 C30 25.90(6) . . ?
C32 Ca1 H1D 122.9(5) . . ?
C32 Ca1 H1E 81.0(5) . . ?
C32 Ca1 H1F 87.7(5) . . ?
C32 Ca1 C30 46.90(6) . . ?
C32 Ca1 C31 26.88(6) . . ?
C32 Ca1 C34 48.51(6) . . ?
C32 Ca1 C35 55.14(6) . . ?
C33 Ca1 H1D 143.3(5) . . ?
C33 Ca1 H1E 106.4(5) . . ?
C33 Ca1 H1F 99.0(5) . . ?
C33 Ca1 C30 55.46(6) . . ?
C33 Ca1 C31 48.02(6) . . ?
C33 Ca1 C32 27.77(6) . . ?
C33 Ca1 C34 27.73(7) . . ?
C33 Ca1 C35 47.81(7) . . ?
C34 Ca1 H1D 170.9(5) . . ?
C34 Ca1 H1E 129.1(5) . . ?
C34 Ca1 H1F 126.1(5) . . ?
C34 Ca1 C30 47.05(6) . . ?
C34 Ca1 C31 55.35(6) . . ?
C34 Ca1 C35 26.78(7) . . ?
C35 Ca1 H1D 155.5(5) . . ?
C35 Ca1 H1E 121.9(5) . . ?
C35 Ca1 H1F 142.8(5) . . ?
C35 Ca1 C30 26.06(6) . . ?
C35 Ca1 C31 46.20(6) . . ?
C37 P1 C43 103.82(7) . . ?
C37 P1 B1 105.99(8) . . ?
C37 P1 B2 109.52(7) . . ?
C43 P1 B1 106.29(8) . . ?
C43 P1 B2 114.17(7) . . ?
B1 P1 B2 116.06(7) . . ?
C2 N1 Ca1 109.15(10) . . ?
C2 N1 C6 118.83(14) . . ?
C6 N1 Ca1 130.13(11) . . ?
C4 N2 Ca1 108.87(10) . . ?
C4 N2 C18 119.12(14) . . ?
C18 N2 Ca1 126.90(10) . . ?
H1A C1 H1B 109.5 . . ?
H1A C1 H1C 109.5 . . ?
H1B C1 H1C 109.5 . . ?
C2 C1 H1A 109.5 . . ?
C2 C1 H1B 109.5 . . ?
C2 C1 H1C 109.5 . . ?
N1 C2 C1 120.42(16) . . ?
N1 C2 C3 124.72(15) . . ?
C3 C2 C1 114.85(15) . . ?
C2 C3 H3 113.1(12) . . ?
C2 C3 C4 132.02(15) . . ?
C4 C3 H3 114.1(12) . . ?
N2 C4 C3 124.08(15) . . ?
N2 C4 C5 120.04(15) . . ?
C3 C4 C5 115.87(15) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C7 C6 N1 118.55(16) . . ?
C11 C6 N1 121.42(15) . . ?
C11 C6 C7 119.98(16) . . ?
C6 C7 C13 122.09(16) . . ?
C8 C7 C6 118.57(18) . . ?
C8 C7 C13 119.31(16) . . ?
C7 C8 H8 119.2 . . ?
C9 C8 C7 121.69(17) . . ?
C9 C8 H8 119.2 . . ?
C8 C9 H9 120.3 . . ?
C8 C9 C10 119.45(17) . . ?
C10 C9 H9 120.3 . . ?
C9 C10 H10 119.4 . . ?
C9 C10 C11 121.26(18) . . ?
C11 C10 H10 119.4 . . ?
C6 C11 C16 122.74(16) . . ?
C10 C11 C6 119.01(17) . . ?
C10 C11 C16 118.18(17) . . ?
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 112.23(19) . . ?
C7 C13 H13 107.8 . . ?
C7 C13 C14 111.18(18) . . ?
C12 C13 H13 107.8 . . ?
C14 C13 C12 110.0(2) . . ?
C14 C13 H13 107.8 . . ?
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 110.98(16) . . ?
C11 C16 H16 107.8 . . ?
C15 C16 H16 107.8 . . ?
C17 C16 C11 112.86(17) . . ?
C17 C16 C15 109.46(19) . . ?
C17 C16 H16 107.8 . . ?
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 121.14(15) . . ?
C19 C18 C23 120.27(15) . . ?
C23 C18 N2 118.42(15) . . ?
C18 C19 C28 122.78(15) . . ?
C20 C19 C18 118.60(16) . . ?
C20 C19 C28 118.54(16) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 C19 121.26(17) . . ?
C21 C20 H20 119.4 . . ?
C20 C21 H21 120.1 . . ?
C20 C21 C22 119.89(17) . . ?
C22 C21 H21 120.1 . . ?
C21 C22 H22 119.4 . . ?
C21 C22 C23 121.26(17) . . ?
C23 C22 H22 119.4 . . ?
C18 C23 C25 120.55(15) . . ?
C22 C23 C18 118.72(16) . . ?
C22 C23 C25 120.73(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 . . ?
C23 C25 C24 112.98(16) . . ?
C23 C25 H25 107.4 . . ?
C23 C25 C26 111.74(15) . . ?
C24 C25 H25 107.4 . . ?
C26 C25 C24 109.65(16) . . ?
C26 C25 H25 107.4 . . ?
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 . . ?
C19 C28 C27 112.54(15) . . ?
C19 C28 H28 107.9 . . ?
C19 C28 C29 110.52(16) . . ?
C27 C28 H28 107.9 . . ?
C27 C28 C29 109.81(16) . . ?
C29 C28 H28 107.9 . . ?
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 Ca1 73.31(11) . . ?
C31 C30 C35 118.1(2) . . ?
C31 C30 C36 121.8(2) . . ?
C35 C30 Ca1 73.17(11) . . ?
C35 C30 C36 120.1(2) . . ?
C36 C30 Ca1 126.19(14) . . ?
Ca1 C31 H31 119.4 . . ?
C30 C31 Ca1 80.79(11) . . ?
C30 C31 H31 119.7 . . ?
C30 C31 C32 120.7(2) . . ?
C32 C31 Ca1 70.99(12) . . ?
C32 C31 H31 119.6 . . ?
Ca1 C32 H32 114.9 . . ?
C31 C32 Ca1 82.13(12) . . ?
C31 C32 H32 119.9 . . ?
C33 C32 Ca1 73.61(12) . . ?
C33 C32 C31 120.3(2) . . ?
C33 C32 H32 119.9 . . ?
Ca1 C33 H33 113.1 . . ?
C32 C33 Ca1 78.62(11) . . ?
C32 C33 H33 120.1 . . ?
C34 C33 Ca1 78.67(12) . . ?
C34 C33 C32 119.8(2) . . ?
C34 C33 H33 120.1 . . ?
Ca1 C34 H34 114.8 . . ?
C33 C34 Ca1 73.61(11) . . ?
C33 C34 H34 120.0 . . ?
C33 C34 C35 119.9(2) . . ?
C35 C34 Ca1 82.11(12) . . ?
C35 C34 H34 120.0 . . ?
Ca1 C35 H35 119.5 . . ?
C30 C35 Ca1 80.77(11) . . ?
C30 C35 H35 119.4 . . ?
C34 C35 Ca1 71.12(11) . . ?
C34 C35 C30 121.2(2) . . ?
C34 C35 H35 119.4 . . ?
C30 C36 H36A 109.5 . . ?
C30 C36 H36B 109.5 . . ?
C30 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C38 C37 P1 119.76(12) . . ?
C38 C37 C42 118.08(15) . . ?
C42 C37 P1 122.06(13) . . ?
C37 C38 H38 119.6 . . ?
C39 C38 C37 120.85(16) . . ?
C39 C38 H38 119.6 . . ?
C38 C39 H39 119.8 . . ?
C40 C39 C38 120.42(17) . . ?
C40 C39 H39 119.8 . . ?
C39 C40 H40 120.2 . . ?
C39 C40 C41 119.54(17) . . ?
C41 C40 H40 120.2 . . ?
C40 C41 H41 119.7 . . ?
C40 C41 C42 120.50(17) . . ?
C42 C41 H41 119.7 . . ?
C37 C42 H42 119.7 . . ?
C41 C42 C37 120.60(16) . . ?
C41 C42 H42 119.7 . . ?
C44 C43 P1 120.76(12) . . ?
C44 C43 C48 118.27(15) . . ?
C48 C43 P1 120.97(13) . . ?
C43 C44 H44 119.7 . . ?
C45 C44 C43 120.57(16) . . ?
C45 C44 H44 119.7 . . ?
C44 C45 H45 119.6 . . ?
C46 C45 C44 120.74(18) . . ?
C46 C45 H45 119.6 . . ?
C45 C46 H46 120.5 . . ?
C47 C46 C45 119.03(17) . . ?
C47 C46 H46 120.5 . . ?
C46 C47 H47 119.7 . . ?
C46 C47 C48 120.57(18) . . ?
C48 C47 H47 119.7 . . ?
C43 C48 H48 119.6 . . ?
C47 C48 C43 120.80(17) . . ?
C47 C48 H48 119.6 . . ?
C50 C49 B2 122.24(15) . . ?
C54 C49 C50 112.78(16) . . ?
C54 C49 B2 124.94(15) . . ?
F1 C50 C49 119.59(16) . . ?
F1 C50 C51 115.52(16) . . ?
C51 C50 C49 124.85(17) . . ?
F2 C51 C50 120.89(18) . . ?
F2 C51 C52 119.74(18) . . ?
C52 C51 C50 119.36(18) . . ?
F3 C52 C51 120.36(19) . . ?
F3 C52 C53 120.6(2) . . ?
C53 C52 C51 119.00(18) . . ?
F4 C53 C52 120.07(18) . . ?
F4 C53 C54 120.22(18) . . ?
C52 C53 C54 119.70(18) . . ?
F5 C54 C49 121.28(15) . . ?
F5 C54 C53 114.44(16) . . ?
C53 C54 C49 124.23(17) . . ?
C56 C55 C60 113.02(14) . . ?
C56 C55 B2 126.46(15) . . ?
C60 C55 B2 120.49(14) . . ?
F6 C56 C55 121.33(14) . . ?
F6 C56 C57 114.52(15) . . ?
C57 C56 C55 124.14(16) . . ?
F7 C57 C56 120.33(16) . . ?
F7 C57 C58 120.05(15) . . ?
C58 C57 C56 119.62(16) . . ?
F8 C58 C57 121.30(16) . . ?
F8 C58 C59 119.81(17) . . ?
C59 C58 C57 118.88(15) . . ?
F9 C59 C58 119.35(15) . . ?
F9 C59 C60 120.92(16) . . ?
C58 C59 C60 119.73(16) . . ?
F10 C60 C55 119.56(14) . . ?
F10 C60 C59 115.89(15) . . ?
C59 C60 C55 124.51(16) . . ?
C62 C61 C66 113.20(16) . . ?
C62 C61 B2 126.97(16) . . ?
C66 C61 B2 119.74(15) . . ?
F11 C62 C61 121.27(17) . . ?
F11 C62 C63 115.18(17) . . ?
C61 C62 C63 123.55(19) . . ?
F12 C63 C62 119.8(2) . . ?
F12 C63 C64 120.26(19) . . ?
C64 C63 C62 119.94(18) . . ?
F13 C64 C63 120.72(19) . . ?
F13 C64 C65 119.9(2) . . ?
C63 C64 C65 119.36(18) . . ?
F14 C65 C64 120.12(18) . . ?
F14 C65 C66 121.08(18) . . ?
C64 C65 C66 118.80(19) . . ?
F15 C66 C61 118.92(15) . . ?
F15 C66 C65 116.11(17) . . ?
C65 C66 C61 124.97(17) . . ?
H1D B1 H1E 110.0(16) . . ?
H1D B1 H1F 108.9(15) . . ?
H1E B1 H1F 108.0(15) . . ?
P1 B1 H1D 106.3(11) . . ?
P1 B1 H1E 111.8(11) . . ?
P1 B1 H1F 111.8(11) . . ?
C49 B2 P1 110.52(11) . . ?
C49 B2 C55 111.11(13) . . ?
C55 B2 P1 104.30(10) . . ?
C61 B2 P1 102.97(11) . . ?
C61 B2 C49 114.13(13) . . ?
C61 B2 C55 113.02(13) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ca1 H1D 2.37(2) . ?
Ca1 H1E 2.65(2) . ?
Ca1 H1F 2.45(2) . ?
Ca1 N1 2.3147(14) . ?
Ca1 N2 2.2904(14) . ?
Ca1 C30 3.1365(19) . ?
Ca1 C31 3.044(2) . ?
Ca1 C32 2.905(2) . ?
Ca1 C33 2.843(2) . ?
Ca1 C34 2.9055(19) . ?
Ca1 C35 3.0416(19) . ?
P1 C37 1.8343(17) . ?
P1 C43 1.8382(16) . ?
P1 B1 1.9469(18) . ?
P1 B2 2.1368(18) . ?
F1 C50 1.351(2) . ?
F2 C51 1.345(2) . ?
F3 C52 1.343(2) . ?
F4 C53 1.345(2) . ?
F5 C54 1.350(2) . ?
F6 C56 1.348(2) . ?
F7 C57 1.341(2) . ?
F8 C58 1.3397(19) . ?
F9 C59 1.350(2) . ?
F10 C60 1.3535(19) . ?
F11 C62 1.348(2) . ?
F12 C63 1.344(2) . ?
F13 C64 1.348(2) . ?
F14 C65 1.341(2) . ?
F15 C66 1.350(2) . ?
N1 C2 1.330(2) . ?
N1 C6 1.441(2) . ?
N2 C4 1.330(2) . ?
N2 C18 1.437(2) . ?
C1 H1A 0.9600 . ?
C1 H1B 0.9600 . ?
C1 H1C 0.9600 . ?
C1 C2 1.516(2) . ?
C2 C3 1.412(2) . ?
C3 H3 0.94(2) . ?
C3 C4 1.414(2) . ?
C4 C5 1.511(2) . ?
C5 H5A 0.9600 . ?
C5 H5B 0.9600 . ?
C5 H5C 0.9600 . ?
C6 C7 1.416(2) . ?
C6 C11 1.404(3) . ?
C7 C8 1.391(2) . ?
C7 C13 1.516(3) . ?
C8 H8 0.9300 . ?
C8 C9 1.377(3) . ?
C9 H9 0.9300 . ?
C9 C10 1.383(3) . ?
C10 H10 0.9300 . ?
C10 C11 1.394(2) . ?
C11 C16 1.525(2) . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C12 C13 1.532(3) . ?
C13 H13 0.9800 . ?
C13 C14 1.520(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 1.531(3) . ?
C16 H16 0.9800 . ?
C16 C17 1.524(3) . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C19 1.408(2) . ?
C18 C23 1.414(2) . ?
C19 C20 1.398(2) . ?
C19 C28 1.517(2) . ?
C20 H20 0.9300 . ?
C20 C21 1.376(3) . ?
C21 H21 0.9300 . ?
C21 C22 1.383(3) . ?
C22 H22 0.9300 . ?
C22 C23 1.389(3) . ?
C23 C25 1.525(2) . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C24 C25 1.538(2) . ?
C25 H25 0.9800 . ?
C25 C26 1.528(2) . ?
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 1.532(3) . ?
C28 H28 0.9800 . ?
C28 C29 1.534(3) . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 C31 1.388(3) . ?
C30 C35 1.396(3) . ?
C30 C36 1.502(3) . ?
C31 H31 0.9300 . ?
C31 C32 1.389(3) . ?
C32 H32 0.9300 . ?
C32 C33 1.381(3) . ?
C33 H33 0.9300 . ?
C33 C34 1.379(3) . ?
C34 H34 0.9300 . ?
C34 C35 1.383(3) . ?
C35 H35 0.9300 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C38 1.394(2) . ?
C37 C42 1.402(2) . ?
C38 H38 0.9300 . ?
C38 C39 1.388(2) . ?
C39 H39 0.9300 . ?
C39 C40 1.380(3) . ?
C40 H40 0.9300 . ?
C40 C41 1.382(3) . ?
C41 H41 0.9300 . ?
C41 C42 1.387(3) . ?
C42 H42 0.9300 . ?
C43 C44 1.391(2) . ?
C43 C48 1.393(2) . ?
C44 H44 0.9300 . ?
C44 C45 1.389(2) . ?
C45 H45 0.9300 . ?
C45 C46 1.383(3) . ?
C46 H46 0.9300 . ?
C46 C47 1.380(3) . ?
C47 H47 0.9300 . ?
C47 C48 1.389(3) . ?
C48 H48 0.9300 . ?
C49 C50 1.393(2) . ?
C49 C54 1.392(2) . ?
C49 B2 1.640(2) . ?
C50 C51 1.377(3) . ?
C51 C52 1.373(3) . ?
C52 C53 1.372(3) . ?
C53 C54 1.384(3) . ?
C55 C56 1.391(2) . ?
C55 C60 1.392(2) . ?
C55 B2 1.640(2) . ?
C56 C57 1.385(2) . ?
C57 C58 1.373(3) . ?
C58 C59 1.372(3) . ?
C59 C60 1.375(2) . ?
C61 C62 1.385(2) . ?
C61 C66 1.391(3) . ?
C61 B2 1.639(2) . ?
C62 C63 1.388(3) . ?
C63 C64 1.367(3) . ?
C64 C65 1.368(3) . ?
C65 C66 1.378(3) . ?
B1 H1D 1.15(2) . ?
B1 H1E 1.12(2) . ?
B1 H1F 1.15(2) . ?
