#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:20:45 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179056 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/18/4301833.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_4301833
loop_
_publ_author_name
'Jessie D. Monegan'
'Scott D. Bunge'
_publ_contact_author_address
;Department of Chemistry
Kent State University
Kent, OH 44242
;
_publ_contact_author_email       sbunge@kent.edu
_publ_contact_author_fax         '(+1) 330 672-3816'
_publ_contact_author_name        'Scott D. Bunge'
_publ_contact_author_phone       '(+1) 330 672-9445'
_publ_section_title
;
Structurally Characterized 1,1,3,3-Tetramethylguanidine Solvated Magnesium
Aryloxide Complexes: [Mg(μ-OEt)(DBP)(H-TMG)]2, [Mg(μ-OBc)(DBP)(H-TMG)]2,
[Mg(μ-TMBA)(DBP)(H-TMG)]2, [Mg(μ-DPP)(DBP)(H-TMG)]2, [Mg(BMP)2(H-TMG)2],
[Mg(O-2,6-Ph2C6H3)2(H-TMG)2]
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              3248
_journal_page_last               3256
_journal_paper_doi               10.1021/ic8022776
_journal_volume                  48
_journal_year                    2009
_chemical_formula_sum            'C58 H90 Mg2 N6 O6'
_chemical_formula_weight         1015.98
_chemical_name_common            '[Mg(TMBA)(DBP)(H-TMG)]2 (3)'
_chemical_name_systematic
;

 ?

;
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2ybc'
_symmetry_space_group_name_H-M   'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_cell_angle_alpha                90.00
_cell_angle_beta                 102.53(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   12.860(3)
_cell_length_b                   10.750(2)
_cell_length_c                   22.200(4)
_cell_measurement_temperature    100(2)
_cell_volume                     2995.9(11)
_computing_cell_refinement       'Bruker XSCANS'
_computing_data_collection       'Bruker XSCANS'
_computing_data_reduction        'Bruker SHELXTL'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker P4'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0377
_diffrn_reflns_av_sigmaI/netI    0.0297
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            23712
_diffrn_reflns_theta_full        25.05
_diffrn_reflns_theta_max         25.05
_diffrn_reflns_theta_min         1.62
_exptl_absorpt_coefficient_mu    0.091
_exptl_absorpt_correction_T_max  0.9688
_exptl_absorpt_correction_T_min  0.9516
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            colorless
_exptl_crystal_density_diffrn    1.126
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    .
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1104
_exptl_crystal_size_max          0.55
_exptl_crystal_size_mid          0.42
_exptl_crystal_size_min          0.35
_refine_diff_density_max         0.262
_refine_diff_density_min         -0.264
_refine_diff_density_rms         0.039
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.028
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     338
_refine_ls_number_reflns         5315
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.028
_refine_ls_R_factor_all          0.0503
_refine_ls_R_factor_gt           0.0380
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1000P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1233
_refine_ls_wR_factor_ref         0.1370
_reflns_number_gt                4309
_reflns_number_total             5315
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic8022776_si_002_3.cif
_cod_data_source_block           jdm007
_cod_depositor_comments
;
The following automatic conversions were performed:
'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to '/home/saulius/struct/CIF-dictionaries/cif_core.dic'
dictionary named 'cif_core.dic' version 2.4.1 from
2010-06-29.

'_exptl_absorpt_correction_type' value 'MULTI-SCAN' changed
to 'multi-scan' according to
'/home/saulius/struct/CIF-dictionaries/cif_core.dic' dictionary named
'cif_core.dic' version 2.4.1 from 2010-06-29.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_cell_volume        2995.9(10)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4301833
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Mg1 Mg 0.14318(4) 0.47056(5) 0.06558(2) 0.02397(16) Uani 1 1 d . . .
O1 O 0.20389(8) 0.58121(10) 0.12699(5) 0.0294(3) Uani 1 1 d . . .
O2 O 0.01594(8) 0.38746(10) 0.07968(5) 0.0319(3) Uani 1 1 d . . .
O3 O -0.12812(9) 0.44840(11) 0.01340(5) 0.0343(3) Uani 1 1 d . . .
N1 N 0.22435(10) 0.31766(12) 0.04565(6) 0.0296(3) Uani 1 1 d . . .
H1 H 0.2088 0.3053 0.0055 0.036 Uiso 1 1 calc R . .
N2 N 0.34546(13) 0.15800(14) 0.03937(7) 0.0404(4) Uani 1 1 d . . .
N3 N 0.31105(11) 0.21383(13) 0.13326(6) 0.0314(3) Uani 1 1 d . . .
C1 C 0.23513(12) 0.68460(14) 0.15765(7) 0.0252(3) Uani 1 1 d . . .
C2 C 0.16310(13) 0.75426(15) 0.18471(7) 0.0280(4) Uani 1 1 d . . .
C3 C 0.19956(14) 0.86207(16) 0.21664(8) 0.0342(4) Uani 1 1 d . . .
H3 H 0.1516 0.9094 0.2345 0.041 Uiso 1 1 calc R . .
C4 C 0.30245(15) 0.90280(16) 0.22326(8) 0.0366(4) Uani 1 1 d . . .
H4 H 0.3252 0.9770 0.2455 0.044 Uiso 1 1 calc R . .
C5 C 0.37234(14) 0.83531(15) 0.19743(7) 0.0317(4) Uani 1 1 d . . .
H5 H 0.4438 0.8634 0.2026 0.038 Uiso 1 1 calc R . .
C6 C 0.34176(12) 0.72693(15) 0.16388(7) 0.0268(4) Uani 1 1 d . . .
C7 C 0.04734(13) 0.71219(15) 0.17885(8) 0.0317(4) Uani 1 1 d . . .
C8 C 0.04253(14) 0.58144(17) 0.20542(8) 0.0356(4) Uani 1 1 d . . .
H8A H 0.0755 0.5822 0.2496 0.053 Uiso 1 1 calc R . .
H8B H 0.0810 0.5233 0.1841 0.053 Uiso 1 1 calc R . .
H8C H -0.0320 0.5552 0.1995 0.053 Uiso 1 1 calc R . .
C9 C -0.01136(14) 0.71802(17) 0.11068(8) 0.0358(4) Uani 1 1 d . . .
H9A H 0.0260 0.6661 0.0859 0.054 Uiso 1 1 calc R . .
H9B H -0.0131 0.8042 0.0962 0.054 Uiso 1 1 calc R . .
H9C H -0.0844 0.6875 0.1066 0.054 Uiso 1 1 calc R . .
C10 C -0.01355(15) 0.79690(19) 0.21456(10) 0.0461(5) Uani 1 1 d . . .
H10A H -0.0869 0.7670 0.2095 0.069 Uiso 1 1 calc R . .
H10B H -0.0141 0.8820 0.1986 0.069 Uiso 1 1 calc R . .
H10C H 0.0214 0.7960 0.2584 0.069 Uiso 1 1 calc R . .
C11 C 0.42146(13) 0.65613(15) 0.13446(8) 0.0293(4) Uani 1 1 d . . .
C12 C 0.53217(13) 0.71636(17) 0.14919(9) 0.0369(4) Uani 1 1 d . . .
H12A H 0.5807 0.6682 0.1298 0.055 Uiso 1 1 calc R . .
H12B H 0.5594 0.7178 0.1940 0.055 Uiso 1 1 calc R . .
H12C H 0.5272 0.8016 0.1332 0.055 Uiso 1 1 calc R . .
C13 C 0.38461(14) 0.65705(18) 0.06385(8) 0.0380(4) Uani 1 1 d . . .
H13A H 0.4344 0.6083 0.0456 0.057 Uiso 1 1 calc R . .
H13B H 0.3827 0.7429 0.0488 0.057 Uiso 1 1 calc R . .
H13C H 0.3133 0.6205 0.0521 0.057 Uiso 1 1 calc R . .
C14 C 0.43562(14) 0.52267(16) 0.15853(10) 0.0384(4) Uani 1 1 d . . .
H14A H 0.3676 0.4783 0.1469 0.058 Uiso 1 1 calc R . .
H14B H 0.4591 0.5237 0.2036 0.058 Uiso 1 1 calc R . .
H14C H 0.4892 0.4804 0.1405 0.058 Uiso 1 1 calc R . .
C15 C 0.29065(13) 0.23260(14) 0.07153(8) 0.0282(4) Uani 1 1 d . . .
C16 C 0.35255(19) 0.1935(2) -0.02267(10) 0.0566(6) Uani 1 1 d . . .
H16A H 0.2865 0.1705 -0.0517 0.085 Uiso 1 1 calc R . .
H16B H 0.4127 0.1504 -0.0339 0.085 Uiso 1 1 calc R . .
H16C H 0.3632 0.2836 -0.0243 0.085 Uiso 1 1 calc R . .
C17 C 0.3593(2) 0.02617(18) 0.05320(11) 0.0563(6) Uani 1 1 d . . .
H17A H 0.3341 0.0074 0.0908 0.084 Uiso 1 1 calc R . .
H17B H 0.4349 0.0045 0.0594 0.084 Uiso 1 1 calc R . .
H17C H 0.3182 -0.0223 0.0187 0.084 Uiso 1 1 calc R . .
C18 C 0.23822(15) 0.25947(17) 0.16978(8) 0.0373(4) Uani 1 1 d . . .
H18A H 0.2565 0.3455 0.1823 0.056 Uiso 1 1 calc R . .
H18B H 0.2438 0.2074 0.2066 0.056 Uiso 1 1 calc R . .
H18C H 0.1652 0.2563 0.1451 0.056 Uiso 1 1 calc R . .
C19 C 0.41841(14) 0.18744(18) 0.16723(9) 0.0403(4) Uani 1 1 d . . .
H19A H 0.4660 0.1808 0.1384 0.060 Uiso 1 1 calc R . .
H19B H 0.4189 0.1088 0.1897 0.060 Uiso 1 1 calc R . .
H19C H 0.4429 0.2548 0.1966 0.060 Uiso 1 1 calc R . .
C20 C -0.08147(12) 0.38122(14) 0.05679(7) 0.0244(3) Uani 1 1 d . . .
C21 C -0.14493(12) 0.28840(14) 0.08409(7) 0.0247(3) Uani 1 1 d . . .
C22 C -0.22948(12) 0.32760(15) 0.10923(8) 0.0285(4) Uani 1 1 d . . .
C23 C -0.28164(13) 0.24097(16) 0.13819(8) 0.0330(4) Uani 1 1 d . . .
H23 H -0.3385 0.2679 0.1561 0.040 Uiso 1 1 calc R . .
C24 C -0.25360(13) 0.11655(15) 0.14187(8) 0.0317(4) Uani 1 1 d . . .
C25 C -0.17267(13) 0.07919(16) 0.11433(8) 0.0330(4) Uani 1 1 d . . .
H25 H -0.1545 -0.0065 0.1150 0.040 Uiso 1 1 calc R . .
C26 C -0.11681(13) 0.16250(15) 0.08571(8) 0.0284(4) Uani 1 1 d . . .
C27 C -0.26351(15) 0.46114(16) 0.10751(10) 0.0408(5) Uani 1 1 d . . .
H27A H -0.2993 0.4835 0.0653 0.061 Uiso 1 1 calc R . .
H27B H -0.2008 0.5142 0.1210 0.061 Uiso 1 1 calc R . .
H27C H -0.3127 0.4730 0.1351 0.061 Uiso 1 1 calc R . .
C28 C -0.30759(16) 0.02562(18) 0.17688(10) 0.0455(5) Uani 1 1 d . . .
H28A H -0.2715 -0.0551 0.1791 0.068 Uiso 1 1 calc R . .
H28B H -0.3823 0.0159 0.1556 0.068 Uiso 1 1 calc R . .
H28C H -0.3040 0.0570 0.2187 0.068 Uiso 1 1 calc R . .
C29 C -0.03034(17) 0.11436(18) 0.05600(11) 0.0491(5) Uani 1 1 d . . .
H29A H 0.0377 0.1151 0.0862 0.074 Uiso 1 1 calc R . .
H29B H -0.0251 0.1675 0.0209 0.074 Uiso 1 1 calc R . .
H29C H -0.0473 0.0291 0.0415 0.074 Uiso 1 1 calc R . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Mg1 O3 108.81(6) . 3_565 ?
O1 Mg1 O2 114.29(6) . . ?
O3 Mg1 O2 115.52(6) 3_565 . ?
O1 Mg1 N1 121.49(6) . . ?
O3 Mg1 N1 96.98(6) 3_565 . ?
O2 Mg1 N1 98.75(6) . . ?
C1 O1 Mg1 162.63(11) . . ?
C20 O2 Mg1 139.78(11) . . ?
C20 O3 Mg1 154.03(11) . 3_565 ?
C15 N1 Mg1 142.00(12) . . ?
C15 N1 H1 109.0 . . ?
Mg1 N1 H1 109.0 . . ?
C15 N2 C16 119.16(15) . . ?
C15 N2 C17 121.01(16) . . ?
C16 N2 C17 115.29(16) . . ?
C15 N3 C19 120.62(14) . . ?
C15 N3 C18 120.57(14) . . ?
C19 N3 C18 115.63(15) . . ?
O1 C1 C2 120.55(14) . . ?
O1 C1 C6 119.91(14) . . ?
C2 C1 C6 119.54(14) . . ?
C3 C2 C1 118.51(15) . . ?
C3 C2 C7 120.28(15) . . ?
C1 C2 C7 121.21(14) . . ?
C4 C3 C2 122.24(16) . . ?
C4 C3 H3 118.9 . . ?
C2 C3 H3 118.9 . . ?
C3 C4 C5 119.36(16) . . ?
C3 C4 H4 120.3 . . ?
C5 C4 H4 120.3 . . ?
C4 C5 C6 122.05(16) . . ?
C4 C5 H5 119.0 . . ?
C6 C5 H5 119.0 . . ?
C5 C6 C1 118.29(15) . . ?
C5 C6 C11 120.41(14) . . ?
C1 C6 C11 121.30(14) . . ?
C10 C7 C8 106.20(15) . . ?
C10 C7 C2 112.14(14) . . ?
C8 C7 C2 110.95(13) . . ?
C10 C7 C9 106.76(15) . . ?
C8 C7 C9 111.35(14) . . ?
C2 C7 C9 109.35(14) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C14 C11 C6 110.94(13) . . ?
C14 C11 C12 106.69(14) . . ?
C6 C11 C12 112.05(14) . . ?
C14 C11 C13 110.48(15) . . ?
C6 C11 C13 110.18(14) . . ?
C12 C11 C13 106.35(14) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 N3 121.22(15) . . ?
N1 C15 N2 123.12(15) . . ?
N3 C15 N2 115.65(14) . . ?
N2 C16 H16A 109.5 . . ?
N2 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
N2 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
N2 C17 H17A 109.5 . . ?
N2 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
N2 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N3 C18 H18A 109.5 . . ?
N3 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
N3 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N3 C19 H19A 109.5 . . ?
N3 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
N3 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
O2 C20 O3 123.72(14) . . ?
O2 C20 C21 117.28(14) . . ?
O3 C20 C21 119.00(14) . . ?
C22 C21 C26 120.19(14) . . ?
C22 C21 C20 120.16(14) . . ?
C26 C21 C20 119.62(14) . . ?
C23 C22 C21 118.83(15) . . ?
C23 C22 C27 119.19(15) . . ?
C21 C22 C27 121.96(15) . . ?
C24 C23 C22 122.10(15) . . ?
C24 C23 H23 118.9 . . ?
C22 C23 H23 118.9 . . ?
C25 C24 C23 117.93(15) . . ?
C25 C24 C28 121.11(16) . . ?
C23 C24 C28 120.92(16) . . ?
C24 C25 C26 122.16(16) . . ?
C24 C25 H25 118.9 . . ?
C26 C25 H25 118.9 . . ?
C25 C26 C21 118.70(15) . . ?
C25 C26 C29 119.03(15) . . ?
C21 C26 C29 122.25(15) . . ?
C22 C27 H27A 109.5 . . ?
C22 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C22 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C24 C28 H28A 109.5 . . ?
C24 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C24 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C26 C29 H29A 109.5 . . ?
C26 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C26 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 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 O1 1.8497(12) . ?
Mg1 O3 1.9296(13) 3_565 ?
Mg1 O2 1.9482(12) . ?
Mg1 N1 2.0463(14) . ?
O1 C1 1.3196(19) . ?
O2 C20 1.2473(18) . ?
O3 C20 1.2485(19) . ?
O3 Mg1 1.9296(13) 3_565 ?
N1 C15 1.296(2) . ?
N1 H1 0.8800 . ?
N2 C15 1.367(2) . ?
N2 C16 1.451(2) . ?
N2 C17 1.453(2) . ?
N3 C15 1.353(2) . ?
N3 C19 1.450(2) . ?
N3 C18 1.451(2) . ?
C1 C2 1.422(2) . ?
C1 C6 1.423(2) . ?
C2 C3 1.386(2) . ?
C2 C7 1.534(2) . ?
C3 C4 1.371(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.374(2) . ?
C4 H4 0.9500 . ?
C5 C6 1.393(2) . ?
C5 H5 0.9500 . ?
C6 C11 1.532(2) . ?
C7 C10 1.530(2) . ?
C7 C8 1.531(2) . ?
C7 C9 1.539(2) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C14 1.528(2) . ?
C11 C12 1.533(2) . ?
C11 C13 1.536(2) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.498(2) . ?
C21 C22 1.391(2) . ?
C21 C26 1.399(2) . ?
C22 C23 1.385(2) . ?
C22 C27 1.499(2) . ?
C23 C24 1.383(2) . ?
C23 H23 0.9500 . ?
C24 C25 1.376(2) . ?
C24 C28 1.509(2) . ?
C25 C26 1.386(2) . ?
C25 H25 0.9500 . ?
C26 C29 1.503(2) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
