#------------------------------------------------------------------------------
#$Date: 2016-03-21 06:26:13 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178509 $
#$URL: svn://www.crystallography.net/cod/cif/4/06/12/4061208.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_4061208
_journal_name_full               Organometallics
_journal_paper_doi               10.1021/om049761r
_journal_year                    2004
_chemical_formula_moiety         'C34 H36 B Cd N7 O2'
_chemical_formula_sum            'C34 H36 B Cd N7 O2'
_chemical_formula_weight         697.91
_space_group_IT_number           14
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yn'
_symmetry_space_group_name_H-M   'P 1 21/n 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 102.716(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            4
_cell_length_a                   11.7368(17)
_cell_length_b                   15.114(2)
_cell_length_c                   18.074(3)
_cell_measurement_temperature    100(2)
_cell_volume                     3127.6(8)
_diffrn_ambient_temperature      100(2)
_exptl_crystal_density_diffrn    1.482
_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.

Automatic conversion script
Id: cif_fix_enum 1527 2010-12-29 10:47:43Z saulius 
;
_cod_original_sg_symbol_H-M      'P 21/n'
_cod_database_code               4061208
loop_
_symmetry_equiv_pos_as_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.68891(4) 0.17828(3) 0.87326(2) 0.02416(18) Uani 1 1 d . . .
O1 O 0.7345(4) 0.1579(3) 1.0049(2) 0.0274(10) Uani 1 1 d . . .
O2 O 0.8609(3) 0.1070(3) 0.9407(2) 0.0299(10) Uani 1 1 d . . .
N1 N 0.4484(4) 0.0845(3) 0.8002(3) 0.0232(12) Uani 1 1 d . . .
N2 N 0.5475(4) 0.0596(3) 0.8511(3) 0.0229(12) Uani 1 1 d . . .
N3 N 0.4408(4) 0.2529(3) 0.7895(3) 0.0224(12) Uani 1 1 d . . .
N4 N 0.5275(4) 0.2755(3) 0.8502(3) 0.0228(12) Uani 1 1 d . . .
N5 N 0.5403(4) 0.1643(3) 0.7039(3) 0.0243(12) Uani 1 1 d . . .
N6 N 0.6555(4) 0.1595(3) 0.7402(3) 0.0197(11) Uani 1 1 d . . .
N7 N 0.8132(5) 0.2973(4) 0.8632(4) 0.0533(18) Uani 1 1 d . . .
H7 H 0.8552 0.2644 0.8348 0.064 Uiso 1 1 calc R . .
B1 B 0.4405(6) 0.1651(4) 0.7473(4) 0.0241(16) Uani 1 1 d . . .
H1 H 0.3649 0.1609 0.7090 0.029 Uiso 1 1 calc R . .
C1 C 0.8269(5) 0.1174(4) 1.0016(4) 0.0280(15) Uani 1 1 d . . .
C2 C 0.9034(5) 0.0831(4) 1.0753(3) 0.0329(16) Uani 1 1 d . . .
H2A H 0.9571 0.0381 1.0638 0.049 Uiso 1 1 calc R . .
H2B H 0.8539 0.0568 1.1067 0.049 Uiso 1 1 calc R . .
H2C H 0.9483 0.1321 1.1028 0.049 Uiso 1 1 calc R . .
C3 C 0.5202(5) -0.0151(4) 0.8848(3) 0.0237(15) Uani 1 1 d . . .
C4 C 0.4022(5) -0.0356(4) 0.8561(4) 0.0304(16) Uani 1 1 d . . .
H4 H 0.3597 -0.0839 0.8702 0.036 Uiso 1 1 calc R . .
C5 C 0.3614(5) 0.0280(4) 0.8040(4) 0.0292(15) Uani 1 1 d . . .
H5 H 0.2836 0.0320 0.7749 0.035 Uiso 1 1 calc R . .
C6 C 0.5676(5) -0.1227(4) 0.9911(4) 0.0294(16) Uani 1 1 d . . .
H6 H 0.4874 -0.1230 0.9932 0.035 Uiso 1 1 calc R . .
C7 C 0.6442(5) -0.1758(4) 1.0395(3) 0.0288(15) Uani 1 1 d . . .
H7A H 0.6165 -0.2130 1.0741 0.035 Uiso 1 1 calc R . .
C8 C 0.7611(6) -0.1759(4) 1.0385(3) 0.0291(15) Uani 1 1 d . . .
H8 H 0.8143 -0.2124 1.0725 0.035 Uiso 1 1 calc R . .
C9 C 0.8008(5) -0.1211(4) 0.9865(4) 0.0309(16) Uani 1 1 d . . .
H9 H 0.8814 -0.1201 0.9855 0.037 Uiso 1 1 calc R . .
C10 C 0.7241(5) -0.0695(4) 0.9378(3) 0.0264(15) Uani 1 1 d . . .
H10 H 0.7520 -0.0337 0.9023 0.032 Uiso 1 1 calc R . .
C11 C 0.6048(5) -0.0677(4) 0.9385(3) 0.0243(14) Uani 1 1 d . . .
C12 C 0.3695(5) 0.3222(4) 0.7693(3) 0.0247(14) Uani 1 1 d . . .
H12 H 0.3034 0.3232 0.7280 0.030 Uiso 1 1 calc R . .
C13 C 0.4066(5) 0.3909(4) 0.8171(3) 0.0271(15) Uani 1 1 d . . .
H13 H 0.3717 0.4477 0.8166 0.033 Uiso 1 1 calc R . .
C14 C 0.5074(5) 0.3600(4) 0.8672(3) 0.0239(14) Uani 1 1 d . . .
C15 C 0.6333(5) 0.3610(4) 0.9978(4) 0.0315(16) Uani 1 1 d . . .
H15 H 0.6206 0.2993 1.0020 0.038 Uiso 1 1 calc R . .
C16 C 0.7043(5) 0.4065(5) 1.0568(4) 0.0356(17) Uani 1 1 d . . .
H16 H 0.7432 0.3752 1.1007 0.043 Uiso 1 1 calc R . .
C17 C 0.7191(6) 0.4962(5) 1.0526(4) 0.0396(18) Uani 1 1 d . . .
H17 H 0.7677 0.5268 1.0936 0.047 Uiso 1 1 calc R . .
C18 C 0.6627(6) 0.5427(5) 0.9878(4) 0.0398(18) Uani 1 1 d . . .
H18 H 0.6722 0.6050 0.9850 0.048 Uiso 1 1 calc R . .
C19 C 0.5937(5) 0.4979(4) 0.9284(4) 0.0324(16) Uani 1 1 d . . .
H19 H 0.5549 0.5296 0.8847 0.039 Uiso 1 1 calc R . .
C20 C 0.5798(5) 0.4073(4) 0.9313(3) 0.0250(15) Uani 1 1 d . . .
C21 C 0.5307(5) 0.1770(4) 0.6294(3) 0.0270(14) Uani 1 1 d . . .
H21 H 0.4595 0.1827 0.5927 0.032 Uiso 1 1 calc R . .
C22 C 0.6398(5) 0.1804(4) 0.6149(3) 0.0281(15) Uani 1 1 d . . .
H22 H 0.6594 0.1886 0.5671 0.034 Uiso 1 1 calc R . .
C23 C 0.7167(5) 0.1694(4) 0.6854(3) 0.0233(14) Uani 1 1 d . . .
C24 C 0.9076(5) 0.1165(4) 0.7635(3) 0.0249(14) Uani 1 1 d . . .
H24 H 0.8669 0.0807 0.7923 0.030 Uiso 1 1 calc R . .
C25 C 1.0284(5) 0.1182(4) 0.7818(4) 0.0324(16) Uani 1 1 d . . .
H25 H 1.0703 0.0837 0.8228 0.039 Uiso 1 1 calc R . .
C26 C 1.0878(6) 0.1706(4) 0.7398(4) 0.0328(16) Uani 1 1 d . . .
H26 H 1.1707 0.1730 0.7531 0.039 Uiso 1 1 calc R . .
C27 C 1.0281(5) 0.2190(4) 0.6791(4) 0.0342(17) Uani 1 1 d . . .
H27 H 1.0696 0.2536 0.6499 0.041 Uiso 1 1 calc R . .
C28 C 0.9061(5) 0.2172(4) 0.6607(4) 0.0271(15) Uani 1 1 d . . .
H28 H 0.8650 0.2507 0.6188 0.032 Uiso 1 1 calc R . .
C29 C 0.8442(5) 0.1671(4) 0.7029(3) 0.0248(15) Uani 1 1 d . . .
C30 C 0.7762(5) 0.3612(4) 0.8026(4) 0.0300(16) Uani 1 1 d . . .
H30A H 0.7504 0.3279 0.7546 0.036 Uiso 1 1 calc R . .
H30B H 0.7069 0.3926 0.8123 0.036 Uiso 1 1 calc R . .
C31 C 0.8599(8) 0.4275(6) 0.7906(6) 0.090(4) Uani 1 1 d . . .
H31A H 0.8861 0.4102 0.7441 0.108 Uiso 1 1 calc R . .
H31B H 0.8167 0.4838 0.7790 0.108 Uiso 1 1 calc R . .
C32 C 0.9605(7) 0.4459(5) 0.8464(4) 0.058(2) Uani 1 1 d . . .
H32A H 0.9479 0.5029 0.8703 0.069 Uiso 1 1 calc R . .
H32B H 1.0258 0.4547 0.8206 0.069 Uiso 1 1 calc R . .
C33 C 0.9988(6) 0.3802(4) 0.9079(4) 0.0427(19) Uani 1 1 d . . .
H33A H 1.0669 0.3477 0.8977 0.051 Uiso 1 1 calc R . .
H33B H 1.0253 0.4125 0.9563 0.051 Uiso 1 1 calc R . .
C34 C 0.9103(7) 0.3153(6) 0.9179(5) 0.068(3) Uani 1 1 d . . .
H34A H 0.9517 0.2583 0.9307 0.082 Uiso 1 1 calc R . .
H34B H 0.8826 0.3337 0.9635 0.082 Uiso 1 1 calc R . .
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
Cd1 O1 2.341(4) . ?
Cd1 N7 2.348(5) . ?
Cd1 N4 2.361(5) . ?
Cd1 N6 2.367(5) . ?
Cd1 O2 2.375(4) . ?
Cd1 N2 2.416(5) . ?
Cd1 C1 2.682(6) . ?
O1 C1 1.258(7) . ?
O2 C1 1.260(7) . ?
N1 C5 1.345(7) . ?
N1 N2 1.367(6) . ?
N1 B1 1.538(8) . ?
N2 C3 1.355(7) . ?
N3 C12 1.341(7) . ?
N3 N4 1.366(6) . ?
N3 B1 1.530(8) . ?
N4 C14 1.346(7) . ?
N5 C21 1.339(7) . ?
N5 N6 1.369(6) . ?
N5 B1 1.547(8) . ?
N6 C23 1.354(7) . ?
N7 C34 1.362(9) . ?
N7 C30 1.453(8) . ?
C1 C2 1.525(8) . ?
C3 C4 1.403(8) . ?
C3 C11 1.461(8) . ?
C4 C5 1.357(8) . ?
C6 C7 1.368(9) . ?
C6 C11 1.405(8) . ?
C7 C8 1.376(8) . ?
C8 C9 1.407(8) . ?
C9 C10 1.359(8) . ?
C10 C11 1.403(8) . ?
C12 C13 1.359(8) . ?
C13 C14 1.404(8) . ?
C14 C20 1.463(8) . ?
C15 C16 1.383(9) . ?
C15 C20 1.414(9) . ?
C16 C17 1.372(9) . ?
C17 C18 1.400(9) . ?
C18 C19 1.375(9) . ?
C19 C20 1.381(8) . ?
C21 C22 1.364(8) . ?
C22 C23 1.400(8) . ?
C23 C29 1.461(8) . ?
C24 C25 1.383(8) . ?
C24 C29 1.406(8) . ?
C25 C26 1.386(8) . ?
C26 C27 1.375(9) . ?
C27 C28 1.397(8) . ?
C28 C29 1.388(8) . ?
C30 C31 1.453(9) . ?
C31 C32 1.402(10) . ?
C32 C33 1.485(9) . ?
C33 C34 1.468(9) . ?
