#------------------------------------------------------------------------------
#$Date: 2016-03-21 15:01:39 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178734 $
#$URL: svn://www.crystallography.net/cod/cif/4/08/45/4084544.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_4084544
loop_
_publ_author_name
'Bedford, Robin B.'
'Brenner, Peter B.'
'Carter, Emma'
'Gallagher, Timothy'
'Murphy, Damien M.'
'Pye, Dominic R.'
_publ_section_title
;
 Iron-Catalyzed Borylation of Alkyl, Allyl, and Aryl Halides: Isolation of
 an Iron(I) Boryl Complex
;
_journal_issue                   21
_journal_name_full               Organometallics
_journal_page_first              5940
_journal_paper_doi               10.1021/om500847j
_journal_volume                  33
_journal_year                    2014
_chemical_formula_moiety         'C66 H60 B Fe O2 P4'
_chemical_formula_sum            'C66 H60 B Fe O2 P4'
_chemical_formula_weight         1075.68
_chemical_name_systematic
;
 ?
;
_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'
_symmetry_space_group_name_Hall  '-C 2yc'
_symmetry_space_group_name_H-M   'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_audit_creation_date             2014-07-01
_audit_creation_method
;
Olex2 1.2
(compiled 2014.06.27 svn.r2953 for OlexSys, GUI svn.r4855)
;
_cell_angle_alpha                90
_cell_angle_beta                 104.589(16)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.065(7)
_cell_length_b                   24.029(14)
_cell_length_c                   19.407(12)
_cell_measurement_reflns_used    9904
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      66.96
_cell_measurement_theta_min      3.67
_cell_volume                     5445(6)
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2008)'
_computing_structure_solution    'olex2.solve (Bourhis et al., 2013)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0380
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            25884
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         67.069
_diffrn_reflns_theta_min         3.679
_exptl_absorpt_coefficient_mu    3.684
_exptl_absorpt_correction_T_max  0.7529
_exptl_absorpt_correction_T_min  0.3772
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            red
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.312
_exptl_crystal_description       needle
_exptl_crystal_F_000             2252
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.04
_exptl_crystal_size_min          0.04
_refine_diff_density_max         0.603
_refine_diff_density_min         -0.464
_refine_diff_density_rms         0.061
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     337
_refine_ls_number_reflns         4810
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.040
_refine_ls_R_factor_all          0.0332
_refine_ls_R_factor_gt           0.0330
_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)+(0.0481P)²+6.7956P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0868
_refine_ls_wR_factor_ref         0.0870
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4785
_reflns_number_total             4810
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            om500847j_si_002.cif
_cod_data_source_block           test
_cod_depositor_comments          'Adding full bibliography for 4084544.cif.'
_cod_database_code               4084544
#BEGIN Tags that were not found in dictionaries:
_shelxl_version_number           2013-4
_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 Aromatic/amide H refined with riding coordinates:
 C24(H24), C8(H8), C18(H18), C30(H30), C11(H11), C23(H23), C29(H29), C16(H16),
 C20(H20), C3(H3), C17(H17), C26(H26), C2(H2), C22(H22), C6(H6), C14(H14),
 C15(H15), C27(H27), C28(H28), C10(H10), C4(H4), C9(H9), C5(H5), C21(H21)
2.b Idealised Me refined as rotating group:
 C34(H34A,H34B,H34C), C35(H35A,H35B,H35C)
;
_olex2_submission_special_instructions 'No special instructions were received'
#END Tags that were not found in dictionaries
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
Fe1 Fe 0.0000 0.37498(2) 0.2500 0.01111(11) Uani 1 2 d S T P
P2 P 0.17885(3) 0.36948(2) 0.24410(2) 0.01270(11) Uani 1 1 d . . .
P3 P -0.01786(3) 0.43080(2) 0.15681(2) 0.01305(11) Uani 1 1 d . . .
C13 C -0.03730(14) 0.39499(7) 0.07013(8) 0.0155(3) Uani 1 1 d . . .
C24 C 0.14970(14) 0.29158(7) 0.13346(8) 0.0165(3) Uani 1 1 d . . .
H24 H 0.0708 0.3006 0.1252 0.020 Uiso 1 1 calc R . .
C8 C 0.14025(15) 0.51310(7) 0.12953(8) 0.0196(3) Uani 1 1 d . . .
H8 H 0.0766 0.5345 0.1044 0.024 Uiso 1 1 calc R . .
C1 C -0.11804(14) 0.48962(7) 0.12925(9) 0.0171(3) Uani 1 1 d . . .
C18 C 0.03636(15) 0.40207(7) 0.02587(9) 0.0191(3) Uani 1 1 d . . .
H18 H 0.0987 0.4273 0.0393 0.023 Uiso 1 1 calc R . .
C25 C 0.29430(14) 0.36735(7) 0.32661(9) 0.0165(3) Uani 1 1 d . . .
C30 C 0.32572(14) 0.31672(7) 0.36133(9) 0.0203(3) Uani 1 1 d . . .
H30 H 0.2920 0.2832 0.3400 0.024 Uiso 1 1 calc R . .
C19 C 0.22891(14) 0.31604(7) 0.19039(9) 0.0164(3) Uani 1 1 d . . .
C11 C 0.32671(15) 0.44943(8) 0.20006(9) 0.0225(4) Uani 1 1 d . . .
H11 H 0.3904 0.4270 0.2226 0.027 Uiso 1 1 calc R . .
C23 C 0.18497(15) 0.25419(7) 0.08864(9) 0.0210(4) Uani 1 1 d . . .
H23 H 0.1304 0.2384 0.0495 0.025 Uiso 1 1 calc R . .
C29 C 0.40579(16) 0.31495(8) 0.42681(10) 0.0274(4) Uani 1 1 d . . .
H29 H 0.4267 0.2802 0.4498 0.033 Uiso 1 1 calc R . .
C7 C 0.12228(14) 0.46347(7) 0.16225(8) 0.0154(3) Uani 1 1 d . . .
C16 C -0.07061(16) 0.33607(7) -0.05786(9) 0.0240(4) Uani 1 1 d . . .
H16 H -0.0822 0.3162 -0.1014 0.029 Uiso 1 1 calc R . .
C12 C 0.21582(14) 0.43233(7) 0.19951(8) 0.0163(3) Uani 1 1 d . . .
C20 C 0.34427(15) 0.30170(8) 0.20149(10) 0.0242(4) Uani 1 1 d . . .
H20 H 0.3996 0.3183 0.2395 0.029 Uiso 1 1 calc R . .
C3 C -0.26152(16) 0.54097(8) 0.04295(10) 0.0270(4) Uani 1 1 d . . .
H3 H -0.3065 0.5454 -0.0045 0.032 Uiso 1 1 calc R . .
C17 C 0.01980(16) 0.37276(7) -0.03750(9) 0.0220(4) Uani 1 1 d . . .
H17 H 0.0709 0.3780 -0.0670 0.026 Uiso 1 1 calc R . .
C26 C 0.34487(14) 0.41593(7) 0.35959(9) 0.0203(3) Uani 1 1 d . . .
H26 H 0.3244 0.4508 0.3370 0.024 Uiso 1 1 calc R . .
C2 C -0.18328(14) 0.49751(7) 0.05953(9) 0.0204(3) Uani 1 1 d . . .
H2 H -0.1741 0.4729 0.0230 0.025 Uiso 1 1 calc R . .
C22 C 0.29974(17) 0.23981(8) 0.10093(10) 0.0270(4) Uani 1 1 d . . .
H22 H 0.3237 0.2139 0.0706 0.032 Uiso 1 1 calc R . .
C6 C -0.13308(16) 0.52672(7) 0.18119(9) 0.0235(4) Uani 1 1 d . . .
H6 H -0.0904 0.5218 0.2291 0.028 Uiso 1 1 calc R . .
C14 C -0.12723(15) 0.35733(8) 0.04924(9) 0.0234(4) Uani 1 1 d . . .
H14 H -0.1776 0.3514 0.0791 0.028 Uiso 1 1 calc R . .
C15 C -0.14441(16) 0.32841(8) -0.01417(10) 0.0274(4) Uani 1 1 d . . .
H15 H -0.2068 0.3033 -0.0279 0.033 Uiso 1 1 calc R . .
C27 C 0.42482(16) 0.41386(8) 0.42516(10) 0.0279(4) Uani 1 1 d . . .
H27 H 0.4586 0.4473 0.4469 0.033 Uiso 1 1 calc R . .
C28 C 0.45525(17) 0.36358(9) 0.45868(10) 0.0310(4) Uani 1 1 d . . .
H28 H 0.5099 0.3623 0.5035 0.037 Uiso 1 1 calc R . .
C10 C 0.34421(15) 0.49910(8) 0.16776(9) 0.0258(4) Uani 1 1 d . . .
H10 H 0.4198 0.5110 0.1691 0.031 Uiso 1 1 calc R . .
C4 C -0.27410(18) 0.57764(8) 0.09516(11) 0.0334(5) Uani 1 1 d . . .
H4 H -0.3271 0.6075 0.0837 0.040 Uiso 1 1 calc R . .
C9 C 0.25097(16) 0.53136(7) 0.13355(9) 0.0232(4) Uani 1 1 d . . .
H9 H 0.2629 0.5660 0.1129 0.028 Uiso 1 1 calc R . .
C5 C -0.20916(18) 0.57067(8) 0.16426(11) 0.0321(4) Uani 1 1 d . . .
H5 H -0.2168 0.5961 0.2002 0.038 Uiso 1 1 calc R . .
C21 C 0.37893(16) 0.26341(8) 0.15758(11) 0.0294(4) Uani 1 1 d . . .
H21 H 0.4574 0.2534 0.1665 0.035 Uiso 1 1 calc R . .
B1 B 0.0000 0.28904(11) 0.2500 0.0172(5) Uani 1 2 d S T P
O1 O 0.06458(10) 0.25604(5) 0.30407(6) 0.0203(3) Uani 1 1 d . . .
C33 C 0.05153(15) 0.19755(7) 0.28409(9) 0.0212(4) Uani 1 1 d . . .
C34 C 0.16476(16) 0.17848(8) 0.27087(11) 0.0272(4) Uani 1 1 d . . .
H34A H 0.1591 0.1392 0.2569 0.041 Uiso 1 1 calc GR . .
H34B H 0.2260 0.1831 0.3145 0.041 Uiso 1 1 calc GR . .
H34C H 0.1820 0.2009 0.2327 0.041 Uiso 1 1 calc GR . .
C35 C 0.03046(17) 0.16530(8) 0.34693(11) 0.0286(4) Uani 1 1 d . . .
H35A H -0.0375 0.1802 0.3595 0.043 Uiso 1 1 calc GR . .
H35B H 0.0971 0.1690 0.3877 0.043 Uiso 1 1 calc GR . .
H35C H 0.0183 0.1259 0.3341 0.043 Uiso 1 1 calc GR . .
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'
P P 0.2955 0.4335 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Fe Fe -1.1336 3.1974 '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
P2 Fe1 P2 173.10(3) 2 .
P2 Fe1 P3 100.61(2) . 2
P2 Fe1 P3 83.61(2) 2 2
P2 Fe1 P3 100.61(2) 2 .
P2 Fe1 P3 83.61(2) . .
P3 Fe1 P3 105.58(5) . 2
B1 Fe1 P2 86.551(13) . 2
B1 Fe1 P2 86.550(13) . .
B1 Fe1 P3 127.21(3) . .
B1 Fe1 P3 127.21(3) . 2
C25 P2 Fe1 119.70(6) . .
C25 P2 C19 100.84(8) . .
C25 P2 C12 102.18(8) . .
C19 P2 Fe1 122.46(6) . .
C19 P2 C12 98.73(8) . .
C12 P2 Fe1 109.36(6) . .
C13 P3 Fe1 115.08(7) . .
C1 P3 Fe1 128.34(6) . .
C1 P3 C13 99.70(8) . .
C7 P3 Fe1 108.15(6) . .
C7 P3 C13 98.89(7) . .
C7 P3 C1 102.38(8) . .
C18 C13 P3 123.30(13) . .
C14 C13 P3 118.55(12) . .
C14 C13 C18 118.10(15) . .
C23 C24 C19 120.75(16) . .
C9 C8 C7 120.16(16) . .
C2 C1 P3 123.50(13) . .
C6 C1 P3 118.38(13) . .
C6 C1 C2 118.06(15) . .
C17 C18 C13 120.85(16) . .
C30 C25 P2 119.89(13) . .
C26 C25 P2 121.58(13) . .
C26 C25 C30 118.25(16) . .
C29 C30 C25 120.63(17) . .
C24 C19 P2 118.89(13) . .
C24 C19 C20 118.37(15) . .
C20 C19 P2 122.60(13) . .
C10 C11 C12 120.22(16) . .
C22 C23 C24 120.19(17) . .
C28 C29 C30 120.31(17) . .
C8 C7 P3 125.75(13) . .
C8 C7 C12 119.79(15) . .
C12 C7 P3 114.34(12) . .
C17 C16 C15 119.48(16) . .
C11 C12 P2 125.43(13) . .
C7 C12 P2 114.92(12) . .
C7 C12 C11 119.64(15) . .
C21 C20 C19 120.76(17) . .
C4 C3 C2 120.24(17) . .
C16 C17 C18 120.32(17) . .
C27 C26 C25 120.80(17) . .
C3 C2 C1 120.70(16) . .
C21 C22 C23 119.59(16) . .
C5 C6 C1 121.13(17) . .
C15 C14 C13 121.13(16) . .
C14 C15 C16 120.11(17) . .
C28 C27 C26 120.30(18) . .
C27 C28 C29 119.70(17) . .
C11 C10 C9 119.88(16) . .
C3 C4 C5 119.65(17) . .
C8 C9 C10 120.13(16) . .
C4 C5 C6 120.19(18) . .
C22 C21 C20 120.33(17) . .
O1 B1 Fe1 124.86(10) 2 .
O1 B1 Fe1 124.86(10) . .
O1 B1 O1 110.3(2) 2 .
B1 O1 C33 110.36(14) . .
O1 C33 C33 103.53(9) . 2
O1 C33 C34 107.09(14) . .
O1 C33 C35 107.90(14) . .
C34 C33 C33 114.30(18) . 2
C35 C33 C33 114.77(16) . 2
C35 C33 C34 108.69(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Fe1 P2 2.1934(13) 2
Fe1 P2 2.1935(13) .
Fe1 P3 2.2182(11) 2
Fe1 P3 2.2181(11) .
Fe1 B1 2.065(3) .
P2 C25 1.8394(19) .
P2 C19 1.8487(18) .
P2 C12 1.8501(18) .
P3 C13 1.8510(19) .
P3 C1 1.8490(18) .
P3 C7 1.8429(19) .
C13 C18 1.393(2) .
C13 C14 1.393(3) .
C24 C19 1.396(2) .
C24 C23 1.390(2) .
C8 C7 1.393(2) .
C8 C9 1.389(3) .
C1 C2 1.396(2) .
C1 C6 1.391(2) .
C18 C17 1.387(3) .
C25 C30 1.396(2) .
C25 C26 1.396(2) .
C30 C29 1.390(3) .
C19 C20 1.397(2) .
C11 C12 1.397(2) .
C11 C10 1.389(3) .
C23 C22 1.388(3) .
C29 C28 1.385(3) .
C7 C12 1.395(2) .
C16 C17 1.381(3) .
C16 C15 1.388(3) .
C20 C21 1.388(3) .
C3 C2 1.390(3) .
C3 C4 1.380(3) .
C26 C27 1.391(3) .
C22 C21 1.383(3) .
C6 C5 1.383(3) .
C14 C15 1.383(3) .
C27 C28 1.377(3) .
C10 C9 1.390(3) .
C4 C5 1.383(3) .
B1 O1 1.388(2) .
B1 O1 1.388(2) 2
O1 C33 1.456(2) .
C33 C33 1.571(4) 2
C33 C34 1.523(2) .
C33 C35 1.519(3) .
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
Fe1 P2 C25 C30 84.78(14) . .
Fe1 P2 C25 C26 -89.11(14) . .
Fe1 P2 C19 C24 23.19(15) . .
Fe1 P2 C19 C20 -161.15(12) . .
Fe1 P2 C12 C11 165.00(13) . .
Fe1 P2 C12 C7 -15.82(13) . .
Fe1 P3 C13 C18 -121.70(13) . .
Fe1 P3 C13 C14 55.60(14) . .
Fe1 P3 C1 C2 -132.87(12) . .
Fe1 P3 C1 C6 44.24(16) . .
Fe1 P3 C7 C8 -157.55(13) . .
Fe1 P3 C7 C12 26.44(13) . .
Fe1 B1 O1 C33 -175.11(8) . .
P2 C25 C30 C29 -174.45(13) . .
P2 C25 C26 C27 174.26(13) . .
P2 C19 C20 C21 -176.64(14) . .
P3 C13 C18 C17 177.87(13) . .
P3 C13 C14 C15 -178.53(15) . .
P3 C1 C2 C3 176.62(13) . .
P3 C1 C6 C5 -178.21(15) . .
P3 C7 C12 P2 -6.84(16) . .
P3 C7 C12 C11 172.39(13) . .
C13 P3 C1 C2 0.24(15) . .
C13 P3 C1 C6 177.35(14) . .
C13 P3 C7 C8 82.26(15) . .
C13 P3 C7 C12 -93.74(13) . .
C13 C18 C17 C16 0.2(3) . .
C13 C14 C15 C16 0.9(3) . .
C24 C19 C20 C21 -1.0(3) . .
C24 C23 C22 C21 -0.7(3) . .
C8 C7 C12 P2 176.89(12) . .
C8 C7 C12 C11 -3.9(2) . .
C1 P3 C13 C18 97.52(15) . .
C1 P3 C13 C14 -85.19(15) . .
C1 P3 C7 C8 -19.80(15) . .
C1 P3 C7 C12 164.19(12) . .
C1 C6 C5 C4 1.6(3) . .
C18 C13 C14 C15 -1.1(3) . .
C25 P2 C19 C24 159.22(13) . .
C25 P2 C19 C20 -25.12(16) . .
C25 P2 C12 C11 37.19(16) . .
C25 P2 C12 C7 -143.63(12) . .
C25 C30 C29 C28 0.3(3) . .
C25 C26 C27 C28 -0.1(3) . .
C30 C25 C26 C27 0.3(2) . .
C30 C29 C28 C27 0.0(3) . .
C19 P2 C25 C30 -52.82(15) . .
C19 P2 C25 C26 133.30(14) . .
C19 P2 C12 C11 -65.99(16) . .
C19 P2 C12 C7 113.20(13) . .
C19 C24 C23 C22 1.3(2) . .
C19 C20 C21 C22 1.6(3) . .
C11 C10 C9 C8 -2.2(3) . .
C23 C24 C19 P2 175.38(12) . .
C23 C24 C19 C20 -0.5(2) . .
C23 C22 C21 C20 -0.7(3) . .
C7 P3 C13 C18 -6.78(15) . .
C7 P3 C13 C14 170.51(14) . .
C7 P3 C1 C2 101.66(15) . .
C7 P3 C1 C6 -81.23(14) . .
C7 C8 C9 C10 2.6(3) . .
C12 P2 C25 C30 -154.32(13) . .
C12 P2 C25 C26 31.79(15) . .
C12 P2 C19 C24 -96.49(14) . .
C12 P2 C19 C20 79.16(15) . .
C12 C11 C10 C9 -1.3(3) . .
C3 C4 C5 C6 -0.9(3) . .
C17 C16 C15 C14 -0.1(3) . .
C26 C25 C30 C29 -0.4(2) . .
C26 C27 C28 C29 0.0(3) . .
C2 C1 C6 C5 -0.9(3) . .
C2 C3 C4 C5 -0.5(3) . .
C6 C1 C2 C3 -0.5(2) . .
C14 C13 C18 C17 0.6(2) . .
C15 C16 C17 C18 -0.5(3) . .
C10 C11 C12 P2 -176.53(13) . .
C10 C11 C12 C7 4.3(3) . .
C4 C3 C2 C1 1.2(3) . .
C9 C8 C7 P3 -175.37(13) . .
C9 C8 C7 C12 0.4(2) . .
B1 O1 C33 C33 -11.62(18) . 2
B1 O1 C33 C34 109.49(14) . .
B1 O1 C33 C35 -133.66(13) . .
O1 B1 O1 C33 4.89(8) 2 .
