#------------------------------------------------------------------------------
#$Date: 2016-03-21 16:41:19 +0200 (Mon, 21 Mar 2016) $
#$Revision: 178748 $
#$URL: svn://www.crystallography.net/cod/cif/4/10/02/4100298.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_4100298
loop_
_publ_author_name
'Donald J. Darensbourg'
'Ryan M. Mackiewicz'
_publ_section_title
;
Role of the Cocatalyst in the Copolymerization of CO2 and Cyclohexene Oxide
Utilizing Chromium Salen Complexes
;
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              14026
_journal_page_last               14038
_journal_paper_doi               10.1021/ja053544f
_journal_volume                  127
_journal_year                    2005
_chemical_formula_sum            'C40 H40 Cr N7 O2'
_chemical_formula_weight         702.79
_space_group_IT_number           4
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  'P 2yb'
_symmetry_space_group_name_H-M   'P 1 21 1'
_cell_angle_alpha                90.00
_cell_angle_beta                 103.542(5)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   14.410(4)
_cell_length_b                   11.391(3)
_cell_length_c                   17.611(4)
_cell_measurement_temperature    293(2)
_cell_volume                     2810.3(12)
_diffrn_ambient_temperature      293(2)
_exptl_crystal_density_diffrn    0.831
_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'
_cod_database_code               4100298
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.30890(5) 0.08184(6) 0.40264(4) 0.0249(2) Uani 1 1 d . . .
O2 O 0.2052(2) 0.0521(3) 0.31408(18) 0.0262(8) Uani 1 1 d . . .
N5 N 0.2357(3) -0.4276(4) 0.5125(2) 0.0293(9) Uani 1 1 d . . .
N7 N 0.4008(3) 0.0181(3) 0.3436(2) 0.0242(9) Uani 1 1 d . . .
N6 N 0.4281(3) 0.1117(3) 0.4850(2) 0.0234(9) Uani 1 1 d . . .
C8 C 0.2585(4) 0.1696(4) 0.5456(3) 0.0239(11) Uani 1 1 d . . .
O1 O 0.2347(2) 0.1381(3) 0.47239(19) 0.0263(8) Uani 1 1 d . . .
C3 C 0.3554(3) 0.1842(4) 0.5871(3) 0.0236(11) Uani 1 1 d . . .
N1 N 0.3250(3) 0.2445(4) 0.3584(2) 0.0284(10) Uani 1 1 d . . .
N4 N 0.2937(3) -0.0899(3) 0.4408(2) 0.0265(10) Uani 1 1 d . . .
N2 N 0.3802(3) 0.3175(4) 0.3911(2) 0.0285(10) Uani 1 1 d . . .
C7 C 0.1849(3) 0.1912(4) 0.5870(3) 0.0237(11) Uani 1 1 d . . .
C22 C 0.2064(4) 0.0285(4) 0.2419(3) 0.0254(11) Uani 1 1 d . . .
C21 C 0.1163(4) 0.0223(4) 0.1846(3) 0.0270(11) Uani 1 1 d . . .
C17 C 0.2914(4) 0.0065(4) 0.2164(3) 0.0262(12) Uani 1 1 d . . .
C59 C 0.3836(4) -0.0001(4) 0.2697(3) 0.0282(12) Uani 1 1 d . . .
H59 H 0.4352 -0.0191 0.2487 0.034 Uiso 1 1 calc R . .
C4 C 0.3769(4) 0.2236(4) 0.6659(3) 0.0245(11) Uani 1 1 d . . .
H4 H 0.4405 0.2345 0.6913 0.029 Uiso 1 1 calc R . .
C58 C 0.4340(3) 0.1559(4) 0.5532(3) 0.0253(11) Uani 1 1 d . . .
H58 H 0.4950 0.1710 0.5834 0.030 Uiso 1 1 calc R . .
C11 C 0.0802(3) 0.1666(4) 0.5467(3) 0.0281(12) Uani 1 1 d . . .
C6 C 0.2116(4) 0.2298(4) 0.6632(3) 0.0280(12) Uani 1 1 d . . .
H6 H 0.1636 0.2463 0.6889 0.034 Uiso 1 1 calc R . .
C5 C 0.3088(4) 0.2462(4) 0.7056(3) 0.0273(12) Uani 1 1 d . . .
C12 C 0.0143(4) 0.1925(5) 0.6009(4) 0.0445(15) Uani 1 1 d . . .
H12A H 0.0331 0.1459 0.6474 0.067 Uiso 1 1 calc R . .
H12B H -0.0503 0.1737 0.5748 0.067 Uiso 1 1 calc R . .
H12C H 0.0185 0.2743 0.6146 0.067 Uiso 1 1 calc R . .
C53 C 0.2529(3) -0.3182(4) 0.4890(3) 0.0262(11) Uani 1 1 d . . .
C19 C 0.2016(4) -0.0264(4) 0.0824(3) 0.0318(13) Uani 1 1 d . . .
N3 N 0.4322(3) 0.3915(4) 0.4199(3) 0.0395(12) Uani 1 1 d . . .
C1 C 0.4970(3) 0.0015(5) 0.3946(3) 0.0281(11) Uani 1 1 d . . .
H1A H 0.5446 0.0051 0.3638 0.034 Uiso 1 1 calc R . .
H1B H 0.5013 -0.0749 0.4196 0.034 Uiso 1 1 calc R . .
C23 C 0.0225(4) 0.0432(4) 0.2097(3) 0.0307(12) Uani 1 1 d . . .
C20 C 0.1193(4) -0.0053(4) 0.1090(3) 0.0303(12) Uani 1 1 d . . .
H20 H 0.0612 -0.0104 0.0725 0.036 Uiso 1 1 calc R . .
C9 C 0.0482(4) 0.2440(5) 0.4734(3) 0.0362(13) Uani 1 1 d . . .
H9A H 0.0571 0.3252 0.4878 0.054 Uiso 1 1 calc R . .
H9B H -0.0180 0.2298 0.4501 0.054 Uiso 1 1 calc R . .
H9C H 0.0856 0.2251 0.4365 0.054 Uiso 1 1 calc R . .
C52 C 0.2492(4) -0.2911(4) 0.4103(3) 0.0290(12) Uani 1 1 d . . .
H52 H 0.2340 -0.3489 0.3721 0.035 Uiso 1 1 calc R . .
C60 C 0.1942(4) -0.0580(5) -0.0031(3) 0.0365(13) Uani 1 1 d . . .
C13 C 0.3283(4) 0.2877(4) 0.7906(3) 0.0304(12) Uani 1 1 d . . .
C2 C 0.5152(3) 0.0966(4) 0.4555(3) 0.0275(11) Uani 1 1 d . . .
H2A H 0.5684 0.0751 0.4980 0.033 Uiso 1 1 calc R . .
H2B H 0.5307 0.1696 0.4329 0.033 Uiso 1 1 calc R . .
C18 C 0.2873(4) -0.0196(4) 0.1376(3) 0.0298(12) Uani 1 1 d . . .
H18 H 0.3439 -0.0326 0.1221 0.036 Uiso 1 1 calc R . .
C54 C 0.2779(4) -0.2245(4) 0.5422(3) 0.0286(12) Uani 1 1 d . . .
H54 H 0.2811 -0.2365 0.5950 0.034 Uiso 1 1 calc R . .
C55 C 0.2974(4) -0.1168(4) 0.5166(3) 0.0278(12) Uani 1 1 d . . .
H55 H 0.3143 -0.0574 0.5535 0.033 Uiso 1 1 calc R . .
C57 C 0.2142(4) -0.5232(4) 0.4563(3) 0.0338(13) Uani 1 1 d . . .
H57A H 0.1505 -0.5142 0.4250 0.051 Uiso 1 1 calc R . .
H57B H 0.2193 -0.5967 0.4837 0.051 Uiso 1 1 calc R . .
H57C H 0.2586 -0.5219 0.4234 0.051 Uiso 1 1 calc R . .
C24 C 0.0216(4) 0.1693(5) 0.2413(4) 0.0396(14) Uani 1 1 d . . .
H24A H -0.0369 0.1825 0.2573 0.059 Uiso 1 1 calc R . .
H24B H 0.0263 0.2243 0.2011 0.059 Uiso 1 1 calc R . .
H24C H 0.0746 0.1797 0.2853 0.059 Uiso 1 1 calc R . .
C10 C 0.0679(4) 0.0376(4) 0.5226(3) 0.0353(13) Uani 1 1 d . . .
H10A H 0.1068 0.0202 0.4866 0.053 Uiso 1 1 calc R . .
H10B H 0.0021 0.0227 0.4981 0.053 Uiso 1 1 calc R . .
H10C H 0.0870 -0.0112 0.5681 0.053 Uiso 1 1 calc R . .
C27 C 0.1372(5) 0.0355(5) -0.0569(3) 0.0449(15) Uani 1 1 d . . .
H27A H 0.1672 0.1106 -0.0446 0.067 Uiso 1 1 calc R . .
H27B H 0.0733 0.0384 -0.0495 0.067 Uiso 1 1 calc R . .
H27C H 0.1354 0.0161 -0.1103 0.067 Uiso 1 1 calc R . .
C56 C 0.2306(4) -0.4498(5) 0.5926(3) 0.0381(14) Uani 1 1 d . . .
H56A H 0.2902 -0.4287 0.6273 0.057 Uiso 1 1 calc R . .
H56B H 0.2182 -0.5317 0.5988 0.057 Uiso 1 1 calc R . .
H56C H 0.1801 -0.4039 0.6047 0.057 Uiso 1 1 calc R . .
C14 C 0.4346(4) 0.2856(6) 0.8291(3) 0.0509(17) Uani 1 1 d . . .
H14A H 0.4446 0.3123 0.8821 0.076 Uiso 1 1 calc R . .
H14B H 0.4680 0.3362 0.8009 0.076 Uiso 1 1 calc R . .
H14C H 0.4583 0.2069 0.8285 0.076 Uiso 1 1 calc R . .
C51 C 0.2682(4) -0.1795(4) 0.3905(3) 0.0291(12) Uani 1 1 d . . .
H51 H 0.2630 -0.1641 0.3379 0.035 Uiso 1 1 calc R . .
C28 C 0.2922(5) -0.0705(6) -0.0216(3) 0.0496(16) Uani 1 1 d . . .
H28A H 0.2845 -0.0957 -0.0747 0.074 Uiso 1 1 calc R . .
H28B H 0.3293 -0.1274 0.0128 0.074 Uiso 1 1 calc R . .
H28C H 0.3245 0.0039 -0.0145 0.074 Uiso 1 1 calc R . .
C15 C 0.2926(6) 0.4134(5) 0.7922(4) 0.058(2) Uani 1 1 d . . .
H15A H 0.2266 0.4172 0.7652 0.086 Uiso 1 1 calc R . .
H15B H 0.3294 0.4642 0.7671 0.086 Uiso 1 1 calc R . .
H15C H 0.2994 0.4379 0.8454 0.086 Uiso 1 1 calc R . .
C26 C -0.0646(4) 0.0312(5) 0.1405(3) 0.0428(15) Uani 1 1 d . . .
H26A H -0.0694 -0.0484 0.1221 0.064 Uiso 1 1 calc R . .
H26B H -0.0573 0.0827 0.0992 0.064 Uiso 1 1 calc R . .
H26C H -0.1214 0.0516 0.1570 0.064 Uiso 1 1 calc R . .
C25 C 0.0113(4) -0.0462(5) 0.2718(3) 0.0374(14) Uani 1 1 d . . .
H25A H 0.0122 -0.1242 0.2513 0.056 Uiso 1 1 calc R . .
H25B H -0.0482 -0.0331 0.2860 0.056 Uiso 1 1 calc R . .
H25C H 0.0629 -0.0374 0.3171 0.056 Uiso 1 1 calc R . .
C29 C 0.1420(5) -0.1773(6) -0.0209(3) 0.0557(18) Uani 1 1 d . . .
H29A H 0.0790 -0.1708 -0.0118 0.084 Uiso 1 1 calc R . .
H29B H 0.1770 -0.2367 0.0126 0.084 Uiso 1 1 calc R . .
H29C H 0.1375 -0.1982 -0.0744 0.084 Uiso 1 1 calc R . .
C16 C 0.2788(6) 0.2094(7) 0.8379(4) 0.069(2) Uani 1 1 d . . .
H16A H 0.3039 0.1312 0.8389 0.103 Uiso 1 1 calc R . .
H16B H 0.2115 0.2082 0.8146 0.103 Uiso 1 1 calc R . .
H16C H 0.2894 0.2389 0.8903 0.103 Uiso 1 1 calc R . .
C48 C 0.1686(4) 0.6719(5) 0.1936(3) 0.0390(14) Uani 1 1 d . . .
H48 H 0.1682 0.7479 0.1742 0.047 Uiso 1 1 calc R . .
C49 C 0.2538(4) 0.6093(5) 0.2130(3) 0.0343(13) Uani 1 1 d . . .
C50 C 0.3451(4) 0.6638(6) 0.2042(4) 0.0506(16) Uani 1 1 d . . .
H50A H 0.3800 0.6928 0.2539 0.076 Uiso 1 1 calc R . .
H50B H 0.3312 0.7276 0.1677 0.076 Uiso 1 1 calc R . .
H50C H 0.3828 0.6061 0.1854 0.076 Uiso 1 1 calc R . .
C47 C 0.0845(4) 0.6223(5) 0.2030(4) 0.0492(17) Uani 1 1 d . . .
H47 H 0.0281 0.6652 0.1902 0.059 Uiso 1 1 calc R . .
C45 C 0.1690(5) 0.4459(5) 0.2498(3) 0.0473(16) Uani 1 1 d . . .
H45 H 0.1699 0.3693 0.2683 0.057 Uiso 1 1 calc R . .
C44 C 0.2521(4) 0.4968(5) 0.2406(3) 0.0398(14) Uani 1 1 d . . .
H44 H 0.3086 0.4540 0.2533 0.048 Uiso 1 1 calc R . .
C46 C 0.0840(4) 0.5080(5) 0.2316(4) 0.0473(16) Uani 1 1 d . . .
H46 H 0.0277 0.4742 0.2384 0.057 Uiso 1 1 calc R . .
C34 C 0.6525(5) 0.4247(5) 0.2788(3) 0.0396(15) Uani 1 1 d . . .
H34 H 0.6747 0.4983 0.2975 0.048 Uiso 1 1 calc R . .
C35 C 0.7122(4) 0.3494(5) 0.2506(3) 0.0380(14) Uani 1 1 d . . .
C36 C 0.8148(5) 0.3822(5) 0.2547(4) 0.0469(16) Uani 1 1 d . . .
H36A H 0.8201 0.4660 0.2512 0.070 Uiso 1 1 calc R . .
H36B H 0.8353 0.3461 0.2121 0.070 Uiso 1 1 calc R . .
H36C H 0.8544 0.3554 0.3033 0.070 Uiso 1 1 calc R . .
C30 C 0.6763(5) 0.2411(5) 0.2213(4) 0.0423(15) Uani 1 1 d . . .
H30 H 0.7146 0.1896 0.2012 0.051 Uiso 1 1 calc R . .
C33 C 0.5614(5) 0.3923(5) 0.2794(4) 0.0452(15) Uani 1 1 d . . .
H33 H 0.5226 0.4446 0.2982 0.054 Uiso 1 1 calc R . .
C31 C 0.5838(5) 0.2101(5) 0.2220(4) 0.0519(17) Uani 1 1 d . . .
H31 H 0.5600 0.1381 0.2013 0.062 Uiso 1 1 calc R . .
C32 C 0.5259(5) 0.2842(6) 0.2530(3) 0.0487(16) Uani 1 1 d . . .
H32 H 0.4648 0.2614 0.2557 0.058 Uiso 1 1 calc R . .
C39 C 0.2750(11) 0.3959(11) 0.0458(5) 0.109(4) Uani 1 1 d . . .
C37 C 0.4452(11) 0.3911(15) 0.0543(6) 0.140(7) Uani 1 1 d . . .
H37 H 0.5032 0.3514 0.0669 0.168 Uiso 1 1 calc R . .
C40 C 0.2756(7) 0.5050(9) 0.0158(5) 0.086(3) Uani 1 1 d . . .
H40 H 0.2179 0.5453 0.0023 0.103 Uiso 1 1 calc R . .
C38 C 0.3648(11) 0.3372(13) 0.0666(6) 0.135(6) Uani 1 1 d . . .
H38 H 0.3689 0.2625 0.0885 0.161 Uiso 1 1 calc R . .
C41 C 0.3592(9) 0.5628(11) 0.0034(5) 0.115(4) Uani 1 1 d . . .
H41 H 0.3554 0.6380 -0.0176 0.138 Uiso 1 1 calc R . .
C43 C 0.1923(11) 0.3410(12) 0.0579(7) 0.145(6) Uani 1 1 d . . .
H43A H 0.1565 0.3959 0.0810 0.217 Uiso 1 1 calc R . .
H43B H 0.2100 0.2750 0.0922 0.217 Uiso 1 1 calc R . .
H43C H 0.1539 0.3146 0.0087 0.217 Uiso 1 1 calc R . .
C42 C 0.4416(9) 0.5074(12) 0.0224(5) 0.121(4) Uani 1 1 d . . .
H42 H 0.4969 0.5432 0.0152 0.145 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
Cr1 O1 1.918(4) . ?
Cr1 O2 1.921(3) . ?
Cr1 N7 2.001(4) . ?
Cr1 N6 2.000(4) . ?
Cr1 N1 2.044(4) . ?
Cr1 N4 2.096(4) . ?
O2 C22 1.304(6) . ?
N5 C53 1.354(6) . ?
N5 C56 1.453(6) . ?
N5 C57 1.455(7) . ?
N7 C59 1.284(6) . ?
N7 C1 1.477(6) . ?
N6 C58 1.288(6) . ?
N6 C2 1.476(6) . ?
C8 O1 1.305(6) . ?
C8 C3 1.425(7) . ?
C8 C7 1.442(7) . ?
C3 C4 1.422(7) . ?
C3 C58 1.436(7) . ?
N1 N2 1.199(6) . ?
N4 C51 1.344(6) . ?
N4 C55 1.359(6) . ?
N2 N3 1.163(6) . ?
C7 C6 1.379(7) . ?
C7 C11 1.535(7) . ?
C22 C17 1.421(7) . ?
C22 C21 1.449(7) . ?
C21 C20 1.378(7) . ?
C21 C23 1.536(8) . ?
C17 C18 1.408(7) . ?
C17 C59 1.437(7) . ?
C4 C5 1.356(7) . ?
C11 C10 1.528(7) . ?
C11 C12 1.525(8) . ?
C11 C9 1.542(7) . ?
C6 C5 1.437(7) . ?
C5 C13 1.531(7) . ?
C53 C52 1.409(7) . ?
C53 C54 1.410(7) . ?
C19 C18 1.383(7) . ?
C19 C20 1.395(8) . ?
C19 C60 1.529(8) . ?
C1 C2 1.504(7) . ?
C23 C25 1.530(7) . ?
C23 C26 1.537(7) . ?
C23 C24 1.542(8) . ?
C52 C51 1.362(7) . ?
C60 C28 1.528(9) . ?
C60 C27 1.530(8) . ?
C60 C29 1.549(8) . ?
C13 C16 1.509(8) . ?
C13 C14 1.523(8) . ?
C13 C15 1.524(8) . ?
C54 C55 1.359(7) . ?
C48 C47 1.381(9) . ?
C48 C49 1.391(8) . ?
C49 C44 1.373(8) . ?
C49 C50 1.496(8) . ?
C47 C46 1.397(8) . ?
C45 C44 1.373(8) . ?
C45 C46 1.386(9) . ?
C34 C33 1.366(9) . ?
C34 C35 1.385(8) . ?
C35 C30 1.389(8) . ?
C35 C36 1.511(9) . ?
C30 C31 1.382(9) . ?
C33 C32 1.372(9) . ?
C31 C32 1.385(9) . ?
C39 C40 1.351(14) . ?
C39 C43 1.405(17) . ?
C39 C38 1.426(16) . ?
C37 C38 1.37(2) . ?
C37 C42 1.436(19) . ?
C40 C41 1.434(15) . ?
C41 C42 1.316(14) . ?
