#------------------------------------------------------------------------------
#$Date: 2019-11-25 01:49:25 +0200 (Mon, 25 Nov 2019) $
#$Revision: 239902 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/35/04/4350465.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_4350465
loop_
_publ_author_name
'Estrader, Marta'
'Ribas, Joan'
'Tangoulis, Vassilis'
'Solans, Xavier'
'Font-Bardía, Merce'
'Maestro, Miguel'
'Diaz, Carmen'
_publ_section_title
;
 Synthesis, crystal structure, and magnetic studies of one-dimensional
 cyano-bridged Ln3+-Cr3+ complexes with bpy as a blocking ligand.
;
_journal_issue                   20
_journal_name_full               'Inorganic chemistry'
_journal_page_first              8239
_journal_page_last               8250
_journal_paper_doi               10.1021/ic060942q
_journal_volume                  45
_journal_year                    2006
_chemical_formula_moiety
'C26 H16 Cr N10 Nd O3, 3.5 (C10 H8 N2), 4(H2 O)'
_chemical_formula_sum            'C61 H58 Cr N17 Nd O7'
_chemical_formula_weight         1337.48
_space_group_IT_number           55
_space_group_name_Hall           '-P 2 2ab'
_space_group_name_H-M_alt        'P b a m'
_symmetry_cell_setting           orthorhombic
_symmetry_space_group_name_H-M   'P b a m'
_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                 90.00
_cell_angle_gamma                90.00
_cell_formula_units_Z            8
_cell_length_a                   25.429(3)
_cell_length_b                   20.990(5)
_cell_length_c                   22.831(4)
_cell_measurement_reflns_used    2118
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      31
_cell_measurement_theta_min      3
_cell_volume                     12186(4)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.771
_diffrn_measured_fraction_theta_max 0.771
_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  0.0735
_diffrn_reflns_av_sigmaI/netI    0.0477
_diffrn_reflns_limit_h_max       36
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            70412
_diffrn_reflns_theta_full        32.19
_diffrn_reflns_theta_max         32.19
_diffrn_reflns_theta_min         1.54
_exptl_absorpt_coefficient_mu    1.088
_exptl_absorpt_correction_type   none
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.457
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       prism
_exptl_crystal_F_000             5464
_exptl_crystal_size_max          0.42
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.12
_refine_diff_density_max         1.786
_refine_diff_density_min         -1.176
_refine_diff_density_rms         0.124
_refine_ls_extinction_method     SHELXL
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     797
_refine_ls_number_reflns         16939
_refine_ls_number_restraints     27
_refine_ls_restrained_S_all      1.161
_refine_ls_R_factor_all          0.0822
_refine_ls_R_factor_gt           0.0754
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0309P)²+75.5503P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1686
_refine_ls_wR_factor_ref         0.1718
_reflns_number_gt                15129
_reflns_number_total             16939
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic060942qsi20060630_104750.cif
_cod_data_source_block           complex_4
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_symmetry_cell_setting' value 'Orthorhombic' was changed
to 'orthorhombic' in accordance with the
/home/saulius/struct/COD-crude-data/automatic-downloads/DataCite-retrospective/ACS/depositions/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 6909 2019-04-08 15:41:33Z antanas 
;
_cod_original_sg_symbol_H-M      Pbam
_cod_database_code               4350465
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, z'
'x+1/2, -y+1/2, -z'
'-x+1/2, y+1/2, -z'
'-x, -y, -z'
'x, y, -z'
'-x-1/2, y-1/2, z'
'x-1/2, -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
Cr1 Cr 0.34521(4) 0.31984(6) 0.5000 0.0295(2) Uani 1 2 d S
Cr2 Cr 0.34907(4) 0.36874(5) 0.0000 0.0251(2) Uani 1 2 d S
Nd Nd 0.301380(8) 0.336673(12) 0.248821(10) 0.02469(8) Uani 1 1 d .
O1 O 0.35835(14) 0.24474(18) 0.23634(19) 0.0405(8) Uani 1 1 d .
O2 O 0.39484(13) 0.36513(16) 0.26184(16) 0.0328(7) Uani 1 1 d .
O3 O 0.31617(15) 0.44988(17) 0.2371(2) 0.0422(9) Uani 1 1 d .
N7 N 0.2205(3) 0.3053(5) 0.5000 0.060(2) Uani 1 2 d S
N6 N 0.32972(16) 0.3181(3) 0.35877(19) 0.0387(10) Uani 1 1 d .
N8 N 0.4680(3) 0.3472(4) 0.5000 0.0422(15) Uani 1 2 d S
N9 N 0.3219(3) 0.4714(3) 0.5000 0.0480(17) Uani 1 2 d S
N10 N 0.3748(3) 0.1686(4) 0.5000 0.055(2) Uani 1 2 d S
N11 N 0.33303(16) 0.3574(2) 0.14036(18) 0.0332(9) Uani 1 1 d .
N12 N 0.2253(3) 0.3372(4) 0.0000 0.0486(18) Uani 1 2 d S
N13 N 0.4759(3) 0.3796(3) 0.0000 0.0366(13) Uani 1 2 d S
N14 N 0.3680(3) 0.2170(4) 0.0000 0.054(2) Uani 1 2 d S
N15 N 0.3412(3) 0.5249(3) 0.0000 0.0467(17) Uani 1 2 d S
N1 N 0.21234(16) 0.3786(2) 0.20106(19) 0.0335(9) Uani 1 1 d .
N2 N 0.23275(19) 0.4076(3) 0.3133(2) 0.0446(12) Uani 1 1 d .
C1 C 0.2027(2) 0.3671(3) 0.1437(2) 0.0355(11) Uani 1 1 d .
H1 H 0.2291 0.3474 0.1220 0.043 Uiso 1 1 calc R
C2 C 0.1574(2) 0.3821(3) 0.1155(3) 0.0468(14) Uani 1 1 d .
H2 H 0.1533 0.3746 0.0756 0.056 Uiso 1 1 calc R
C3 C 0.1167(2) 0.4097(3) 0.1493(3) 0.0527(16) Uani 1 1 d .
H3 H 0.0844 0.4192 0.1323 0.063 Uiso 1 1 calc R
C4 C 0.1252(2) 0.4219(4) 0.2057(3) 0.0586(18) Uani 1 1 d .
H4 H 0.0991 0.4418 0.2276 0.070 Uiso 1 1 calc R
C5 C 0.1736(2) 0.4049(3) 0.2333(3) 0.0432(13) Uani 1 1 d D
C6 C 0.1845(2) 0.4187(3) 0.2953(2) 0.0421(13) Uani 1 1 d D
C7 C 0.1465(3) 0.4463(4) 0.3315(3) 0.065(2) Uani 1 1 d .
H7 H 0.1129 0.4539 0.3169 0.078 Uiso 1 1 calc R
C8 C 0.1581(3) 0.4622(5) 0.3880(4) 0.080(3) Uani 1 1 d .
H8 H 0.1327 0.4787 0.4130 0.096 Uiso 1 1 calc R
C9 C 0.2104(4) 0.4523(5) 0.4066(3) 0.086(3) Uani 1 1 d .
H9 H 0.2210 0.4648 0.4439 0.103 Uiso 1 1 calc R
C10 C 0.2451(3) 0.4243(4) 0.3692(3) 0.061(2) Uani 1 1 d .
H10 H 0.2790 0.4162 0.3825 0.074 Uiso 1 1 calc R
N3 N 0.22442(18) 0.2628(2) 0.29603(19) 0.0392(10) Uani 1 1 d .
N4 N 0.25450(18) 0.24210(19) 0.18504(19) 0.0343(9) Uani 1 1 d .
C11 C 0.2112(3) 0.2713(4) 0.3528(3) 0.063(2) Uani 1 1 d .
H11 H 0.2314 0.2987 0.3756 0.076 Uiso 1 1 calc R
C12 C 0.1686(3) 0.2408(6) 0.3784(4) 0.103(4) Uani 1 1 d .
H12 H 0.1641 0.2407 0.4188 0.124 Uiso 1 1 calc R
C13 C 0.1338(4) 0.2112(6) 0.3429(4) 0.125(5) Uani 1 1 d .
H13 H 0.1004 0.2012 0.3565 0.149 Uiso 1 1 calc R
C14 C 0.1480(4) 0.1960(7) 0.2868(4) 0.122(5) Uani 1 1 d .
H14 H 0.1289 0.1665 0.2652 0.146 Uiso 1 1 calc R
C15 C 0.1926(2) 0.2263(4) 0.2625(2) 0.0505(16) Uani 1 1 d D
C16 C 0.2089(2) 0.2166(3) 0.2013(2) 0.0372(11) Uani 1 1 d D
C17 C 0.1792(3) 0.1790(3) 0.1640(3) 0.0492(14) Uani 1 1 d .
H17 H 0.1478 0.1613 0.1769 0.059 Uiso 1 1 calc R
C18 C 0.1965(3) 0.1680(3) 0.1072(3) 0.0573(18) Uani 1 1 d .
H18 H 0.1762 0.1446 0.0811 0.069 Uiso 1 1 calc R
C19 C 0.2435(3) 0.1919(3) 0.0910(3) 0.0596(19) Uani 1 1 d .
H19 H 0.2566 0.1845 0.0536 0.071 Uiso 1 1 calc R
C20 C 0.2721(2) 0.2279(3) 0.1310(2) 0.0427(13) Uani 1 1 d .
H20 H 0.3051 0.2429 0.1198 0.051 Uiso 1 1 calc R
C21 C 0.33915(18) 0.3173(3) 0.4079(2) 0.0319(10) Uani 1 1 d .
C22 C 0.2652(3) 0.3099(6) 0.5000 0.064(3) Uani 1 2 d S
C23 C 0.4255(3) 0.3410(4) 0.5000 0.0333(15) Uani 1 2 d S
C24 C 0.3297(3) 0.4166(4) 0.5000 0.0352(15) Uani 1 2 d S
C25 C 0.3622(3) 0.2239(5) 0.5000 0.048(2) Uani 1 2 d S
C26 C 0.34366(18) 0.3655(2) 0.0916(2) 0.0301(9) Uani 1 1 d .
C27 C 0.2687(3) 0.3551(3) 0.0000 0.0321(15) Uani 1 2 d S
C28 C 0.4303(3) 0.3786(3) 0.0000 0.0302(13) Uani 1 2 d S
C29 C 0.3615(3) 0.2688(3) 0.0000 0.0286(13) Uani 1 2 d S
C30 C 0.3415(3) 0.4694(5) 0.0000 0.0419(18) Uani 1 2 d S
N16 N 0.46927(17) 0.2714(2) 0.3071(2) 0.0360(9) Uani 1 1 d .
N17 N 0.45514(19) 0.2489(2) 0.1874(2) 0.0444(11) Uani 1 1 d .
C31 C 0.4679(3) 0.2672(3) 0.3649(3) 0.0515(15) Uani 1 1 d .
H31 H 0.4452 0.2938 0.3856 0.062 Uiso 1 1 calc R
C32 C 0.4985(3) 0.2255(4) 0.3951(3) 0.072(2) Uani 1 1 d .
H32 H 0.4912 0.2162 0.4341 0.086 Uiso 1 1 calc R
C33 C 0.5401(4) 0.1975(5) 0.3673(4) 0.081(3) Uani 1 1 d .
H33 H 0.5691 0.1823 0.3879 0.098 Uiso 1 1 calc R
C34 C 0.5369(4) 0.1927(4) 0.3044(3) 0.078(3) Uani 1 1 d .
H34 H 0.5572 0.1638 0.2833 0.093 Uiso 1 1 calc R
C35 C 0.5018(3) 0.2336(3) 0.2772(3) 0.0492(14) Uani 1 1 d D
C36 C 0.5014(2) 0.2373(3) 0.2130(2) 0.0445(13) Uani 1 1 d D
C37 C 0.5471(3) 0.2318(4) 0.1795(3) 0.0529(15) Uani 1 1 d .
H37 H 0.5794 0.2278 0.1983 0.063 Uiso 1 1 calc R
C38 C 0.5455(3) 0.2320(4) 0.1224(3) 0.0609(18) Uani 1 1 d .
H38 H 0.5749 0.2205 0.1006 0.073 Uiso 1 1 calc R
C39 C 0.4992(3) 0.2496(4) 0.0949(3) 0.0585(17) Uani 1 1 d .
H39 H 0.4980 0.2585 0.0550 0.070 Uiso 1 1 calc R
C40 C 0.4540(3) 0.2533(3) 0.1306(3) 0.0549(16) Uani 1 1 d .
H40 H 0.4216 0.2592 0.1125 0.066 Uiso 1 1 calc R
N18 N 0.4048(2) 0.5106(3) 0.1981(3) 0.0506(13) Uani 1 1 d .
N19 N 0.4176(2) 0.4789(3) 0.3151(2) 0.0476(12) Uani 1 1 d .
C41 C 0.4050(3) 0.5154(4) 0.1415(3) 0.0636(19) Uani 1 1 d .
H41 H 0.3768 0.4988 0.1205 0.076 Uiso 1 1 calc R
C42 C 0.4483(3) 0.5460(4) 0.1092(4) 0.069(2) Uani 1 1 d .
H42 H 0.4526 0.5405 0.0690 0.083 Uiso 1 1 calc R
C43 C 0.4818(3) 0.5832(3) 0.1417(3) 0.0599(18) Uani 1 1 d .
H43 H 0.5057 0.6104 0.1236 0.072 Uiso 1 1 calc R
C44 C 0.4791(3) 0.5790(3) 0.2020(3) 0.0546(16) Uani 1 1 d .
H44 H 0.5038 0.6006 0.2246 0.066 Uiso 1 1 calc R
C45 C 0.4407(2) 0.5434(3) 0.2295(3) 0.0469(14) Uani 1 1 d D
C46 C 0.4376(2) 0.5368(3) 0.2931(3) 0.0457(14) Uani 1 1 d D
C47 C 0.4575(3) 0.5831(3) 0.3306(3) 0.0558(17) Uani 1 1 d .
H47 H 0.4720 0.6207 0.3164 0.067 Uiso 1 1 calc R
C48 C 0.4548(3) 0.5702(4) 0.3919(4) 0.070(2) Uani 1 1 d .
H48 H 0.4690 0.5993 0.4182 0.084 Uiso 1 1 calc R
C49 C 0.4334(4) 0.5199(4) 0.4111(4) 0.076(2) Uani 1 1 d .
H49 H 0.4299 0.5141 0.4513 0.091 Uiso 1 1 calc R
C50 C 0.4138(3) 0.4707(4) 0.3708(3) 0.0632(19) Uani 1 1 d .
H50 H 0.3988 0.4336 0.3855 0.076 Uiso 1 1 calc R
N20 N 0.3244(3) 0.1338(3) 0.2917(3) 0.0716(19) Uani 1 1 d .
C57 C 0.3321(3) 0.0974(4) 0.1751(4) 0.083(2) Uani 1 1 d .
C51 C 0.3200(4) 0.1487(4) 0.3464(4) 0.084(3) Uani 1 1 d .
H51 H 0.3482 0.1709 0.3624 0.101 Uiso 1 1 calc R
C52 C 0.2775(4) 0.1355(4) 0.3858(4) 0.084(3) Uani 1 1 d .
H52 H 0.2762 0.1501 0.4243 0.101 Uiso 1 1 calc R
C53 C 0.2372(5) 0.0973(4) 0.3595(4) 0.089(3) Uani 1 1 d .
H53 H 0.2068 0.0864 0.3799 0.107 Uiso 1 1 calc R
C54 C 0.2451(4) 0.0777(4) 0.3037(4) 0.073(2) Uani 1 1 d .
H54 H 0.2202 0.0502 0.2881 0.087 Uiso 1 1 calc R
C55 C 0.2853(3) 0.0939(3) 0.2686(3) 0.0605(18) Uani 1 1 d D
C56 C 0.2925(3) 0.0735(3) 0.2081(3) 0.0532(16) Uani 1 1 d D
N21 N 0.2550(2) 0.0351(3) 0.1853(3) 0.0432(12) Uani 1 1 d .
C58 C 0.3338(3) 0.0755(4) 0.1161(4) 0.071(2) Uani 1 1 d .
H58 H 0.3611 0.0883 0.0918 0.086 Uiso 1 1 calc R
C59 C 0.2983(3) 0.0388(4) 0.0963(4) 0.067(2) Uani 1 1 d .
H59 H 0.2998 0.0244 0.0578 0.080 Uiso 1 1 calc R
C60 C 0.2562(3) 0.0198(4) 0.1338(4) 0.0616(18) Uani 1 1 d .
H60 H 0.2290 -0.0048 0.1186 0.074 Uiso 1 1 calc R
O1W O 0.5942(3) 0.3532(3) 0.0000 0.0588(17) Uani 1 2 d S
O2W O 0.1075(3) 0.3271(3) 0.5000 0.0580(17) Uani 1 2 d S
O3W O 0.6224(2) 0.2242(3) 0.0000 0.0516(15) Uani 1 2 d S
O4W O 0.0808(3) 0.1961(3) 0.5000 0.0583(17) Uani 1 2 d S
O5W O 0.1646(3) 0.1082(3) 0.5000 0.066(2) Uani 1 2 d S
O6W O 0.5509(3) 0.1260(3) 0.0000 0.0622(18) Uani 1 2 d S
07W O 0.3941(3) -0.0074(4) 0.0000 0.072(2) Uani 1 2 d S
O8W O 0.4373(4) 0.1176(5) 0.0163(6) 0.074(5) Uani 0.50 1 d P
C61 C 0.0000 0.5000 0.0962(2) 0.075(3) Uiso 1 2 d SD
C62 C -0.0212(3) 0.4483(2) 0.1264(2) 0.083(3) Uiso 1 1 d D
C63 C -0.0234(3) 0.4497(3) 0.1875(2) 0.099(3) Uiso 0.50 1 d PD
C64 C 0.0000 0.5000 0.2177(2) 0.074(3) Uiso 1 2 d SD
C65 C 0.0000 0.5000 0.2788(2) 0.110(5) Uiso 1 2 d SD
C66 C 0.0280(4) 0.5467(4) 0.3090(2) 0.133(4) Uiso 0.50 1 d PD
C67 C 0.0255(4) 0.5488(3) 0.3701(2) 0.100(3) Uiso 1 1 d D
C68 C 0.0000 0.5000 0.4003(2) 0.142(7) Uiso 1 2 d SD
N22 N -0.0234(3) 0.4497(3) 0.1875(2) 0.099(3) Uiso 0.50 1 d P
N23 N 0.0280(4) 0.5467(4) 0.3090(2) 0.133(4) Uiso 0.50 1 d P
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'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Nd Nd -0.1943 3.0179 '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'
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
C22 Cr1 C25 96.2(5) . .
C22 Cr1 C24 84.9(4) . .
C25 Cr1 C24 178.9(3) . .
C22 Cr1 C23 173.6(4) . .
C25 Cr1 C23 90.2(3) . .
C24 Cr1 C23 88.7(3) . .
C22 Cr1 C21 85.68(13) . 6_556
C25 Cr1 C21 89.45(15) . 6_556
C24 Cr1 C21 90.63(15) . 6_556
C23 Cr1 C21 94.41(13) . 6_556
C22 Cr1 C21 85.68(13) . .
C25 Cr1 C21 89.45(15) . .
C24 Cr1 C21 90.63(15) . .
C23 Cr1 C21 94.41(13) . .
C21 Cr1 C21 171.1(3) 6_556 .
C27 Cr2 C28 177.7(3) . .
C27 Cr2 C26 86.02(13) . 6
C28 Cr2 C26 93.93(13) . 6
C27 Cr2 C26 86.02(13) . .
C28 Cr2 C26 93.93(13) . .
C26 Cr2 C26 171.6(3) 6 .
C27 Cr2 C30 92.8(3) . .
C28 Cr2 C30 89.5(3) . .
C26 Cr2 C30 91.50(14) 6 .
C26 Cr2 C30 91.50(14) . .
C27 Cr2 C29 90.6(3) . .
C28 Cr2 C29 87.1(3) . .
C26 Cr2 C29 88.73(14) 6 .
C26 Cr2 C29 88.73(14) . .
C30 Cr2 C29 176.7(3) . .
O3 Nd O1 132.39(13) . .
O3 Nd O2 68.05(12) . .
O1 Nd O2 68.43(12) . .
O3 Nd N11 71.79(14) . .
O1 Nd N11 80.74(14) . .
O2 Nd N11 77.27(12) . .
O3 Nd N6 101.96(15) . .
O1 Nd N6 80.31(15) . .
O2 Nd N6 70.03(12) . .
N11 Nd N6 146.39(13) . .
O3 Nd N1 76.25(13) . .
O1 Nd N1 136.18(13) . .
O2 Nd N1 141.99(12) . .
N11 Nd N1 79.67(13) . .
N6 Nd N1 132.08(14) . .
O3 Nd N3 135.66(14) . .
O1 Nd N3 91.30(14) . .
O2 Nd N3 141.54(13) . .
N11 Nd N3 133.24(13) . .
N6 Nd N3 74.67(13) . .
N1 Nd N3 74.87(14) . .
O3 Nd N2 67.86(16) . .
O1 Nd N2 151.48(15) . .
O2 Nd N2 114.78(14) . .
N11 Nd N2 127.75(15) . .
N6 Nd N2 75.02(15) . .
N1 Nd N2 59.77(14) . .
N3 Nd N2 68.68(16) . .
O3 Nd N4 136.17(13) . .
O1 Nd N4 67.73(13) . .
O2 Nd N4 131.25(13) . .
N11 Nd N4 75.70(13) . .
N6 Nd N4 121.20(14) . .
N1 Nd N4 69.60(14) . .
N3 Nd N4 58.91(13) . .
N2 Nd N4 113.89(15) . .
C21 N6 Nd 171.4(5) . .
C26 N11 Nd 175.6(4) . .
C5 N1 C1 118.0(5) . .
C5 N1 Nd 122.2(3) . .
C1 N1 Nd 119.3(3) . .
C6 N2 C10 117.6(5) . .
C6 N2 Nd 121.7(4) . .
C10 N2 Nd 120.0(4) . .
N1 C1 C2 124.7(5) . .
N1 C1 H1 117.6 . .
C2 C1 H1 117.6 . .
C1 C2 C3 117.3(6) . .
C1 C2 H2 121.4 . .
C3 C2 H2 121.4 . .
C4 C3 C2 119.1(6) . .
C4 C3 H3 120.4 . .
C2 C3 H3 120.4 . .
C3 C4 C5 121.3(6) . .
C3 C4 H4 119.3 . .
C5 C4 H4 119.3 . .
N1 C5 C4 119.4(6) . .
N1 C5 C6 118.0(5) . .
C4 C5 C6 122.5(5) . .
N2 C6 C7 122.2(6) . .
N2 C6 C5 116.2(5) . .
C7 C6 C5 121.4(6) . .
C8 C7 C6 120.7(7) . .
C8 C7 H7 119.6 . .
C6 C7 H7 119.6 . .
C7 C8 C9 116.9(7) . .
C7 C8 H8 121.5 . .
C9 C8 H8 121.5 . .
C10 C9 C8 119.0(7) . .
C10 C9 H9 120.5 . .
C8 C9 H9 120.5 . .
N2 C10 C9 123.4(6) . .
N2 C10 H10 118.3 . .
C9 C10 H10 118.3 . .
C15 N3 C11 118.0(5) . .
C15 N3 Nd 122.0(3) . .
C11 N3 Nd 118.9(4) . .
C16 N4 C20 117.2(5) . .
C16 N4 Nd 121.6(3) . .
C20 N4 Nd 120.2(3) . .
N3 C11 C12 122.5(6) . .
N3 C11 H11 118.8 . .
C12 C11 H11 118.8 . .
C13 C12 C11 118.1(7) . .
C13 C12 H12 121.0 . .
C11 C12 H12 121.0 . .
C12 C13 C14 119.8(7) . .
C12 C13 H13 120.1 . .
C14 C13 H13 120.1 . .
C13 C14 C15 118.2(8) . .
C13 C14 H14 120.9 . .
C15 C14 H14 120.9 . .
N3 C15 C14 120.9(6) . .
N3 C15 C16 116.6(5) . .
C14 C15 C16 122.3(6) . .
N4 C16 C17 122.2(5) . .
N4 C16 C15 117.0(5) . .
C17 C16 C15 120.7(5) . .
C16 C17 C18 119.8(6) . .
C16 C17 H17 120.1 . .
C18 C17 H17 120.1 . .
C19 C18 C17 118.4(6) . .
C19 C18 H18 120.8 . .
C17 C18 H18 120.8 . .
C18 C19 C20 119.1(6) . .
C18 C19 H19 120.4 . .
C20 C19 H19 120.4 . .
N4 C20 C19 123.1(6) . .
N4 C20 H20 118.4 . .
C19 C20 H20 118.4 . .
N6 C21 Cr1 171.8(4) . .
N7 C22 Cr1 178.9(12) . .
N8 C23 Cr1 174.6(7) . .
N9 C24 Cr1 178.8(7) . .
N10 C25 Cr1 176.6(8) . .
N11 C26 Cr2 168.1(4) . .
N12 C27 Cr2 169.2(7) . .
N13 C28 Cr2 175.4(6) . .
N14 C29 Cr2 179.8(7) . .
N15 C30 Cr2 175.2(7) . .
C31 N16 C35 119.2(5) . .
C40 N17 C36 117.9(6) . .
N16 C31 C32 122.3(6) . .
N16 C31 H31 118.9 . .
C32 C31 H31 118.9 . .
C31 C32 C33 118.9(7) . .
C31 C32 H32 120.5 . .
C33 C32 H32 120.5 . .
C32 C33 C34 116.7(8) . .
C32 C33 H33 121.6 . .
C34 C33 H33 121.6 . .
C35 C34 C33 116.0(7) . .
C35 C34 H34 122.0 . .
C33 C34 H34 122.0 . .
N16 C35 C34 122.6(6) . .
N16 C35 C36 118.4(6) . .
C34 C35 C36 119.0(6) . .
N17 C36 C37 120.5(5) . .
N17 C36 C35 116.9(5) . .
C37 C36 C35 122.5(6) . .
C38 C37 C36 121.5(6) . .
C38 C37 H37 119.3 . .
C36 C37 H37 119.3 . .
C37 C38 C39 118.8(7) . .
C37 C38 H38 120.6 . .
C39 C38 H38 120.6 . .
C38 C39 C40 116.3(6) . .
C38 C39 H39 121.8 . .
C40 C39 H39 121.8 . .
N17 C40 C39 123.7(6) . .
N17 C40 H40 118.1 . .
C39 C40 H40 118.1 . .
C41 N18 C45 119.2(6) . .
C50 N19 C46 119.7(6) . .
N18 C41 C42 122.4(7) . .
N18 C41 H41 118.8 . .
C42 C41 H41 118.8 . .
C43 C42 C41 116.2(7) . .
C43 C42 H42 121.9 . .
C41 C42 H42 121.9 . .
C42 C43 C44 118.2(7) . .
C42 C43 H43 120.9 . .
C44 C43 H43 120.9 . .
C45 C44 C43 121.5(7) . .
C45 C44 H44 119.3 . .
C43 C44 H44 119.3 . .
N18 C45 C44 120.9(6) . .
N18 C45 C46 116.4(6) . .
C44 C45 C46 122.7(6) . .
C47 C46 N19 120.9(6) . .
C47 C46 C45 121.8(6) . .
N19 C46 C45 117.1(5) . .
C46 C47 C48 117.0(7) . .
C46 C47 H47 121.5 . .
C48 C47 H47 121.5 . .
C49 C48 C47 121.3(7) . .
C49 C48 H48 119.4 . .
C47 C48 H48 119.4 . .
C48 C49 C50 121.0(8) . .
C48 C49 H49 119.5 . .
C50 C49 H49 119.5 . .
N19 C50 C49 119.8(7) . .
N19 C50 H50 120.1 . .
C49 C50 H50 120.1 . .
C51 N20 C55 116.5(8) . .
C56 C57 C58 115.4(7) . .
N20 C51 C52 128.7(9) . .
N20 C51 H51 115.7 . .
C52 C51 H51 115.7 . .
C51 C52 C53 112.6(8) . .
C51 C52 H52 123.7 . .
C53 C52 H52 123.7 . .
C54 C53 C52 117.2(9) . .
C54 C53 H53 121.4 . .
C52 C53 H53 121.4 . .
C55 C54 C53 126.8(9) . .
C55 C54 H54 116.6 . .
C53 C54 H54 116.6 . .
C54 C55 N20 117.7(7) . .
C54 C55 C56 126.1(7) . .
N20 C55 C56 116.2(7) . .
C57 C56 N21 122.0(7) . .
N21 C56 C55 116.8(6) . .
C57 C56 C55 120.9(7) . .
C60 N21 C56 120.8(7) . .
C59 C58 C57 120.9(8) . .
C59 C58 H58 119.6 . .
C57 C58 H58 119.6 . .
C58 C59 C60 119.2(8) . .
C58 C59 H59 120.4 . .
C60 C59 H59 120.4 . .
N21 C60 C59 121.6(8) . .
N21 C60 H60 119.2 . .
C59 C60 H60 119.2 . .
C62 C61 C62 120.6(2) . 2_565
C63 C62 C61 119.56(12) . .
C64 C63 C62 119.59(12) . .
C65 C64 C63 119.68(10) . .
C65 C64 N22 119.68(10) . 2_565
C63 C64 N22 120.6(2) . 2_565
C65 C64 C63 119.68(10) . 2_565
C63 C64 C63 120.6(2) . 2_565
N22 C64 C63 0.0(5) 2_565 2_565
C64 C65 N23 119.68(11) . 2_565
C64 C65 C66 119.68(11) . 2_565
N23 C65 C66 0.0(4) 2_565 2_565
C64 C65 C66 119.68(11) . .
N23 C65 C66 120.6(2) 2_565 .
C66 C65 C66 120.6(2) 2_565 .
C65 C66 C67 119.53(13) . .
C68 C67 C66 119.52(12) . .
C67 C68 C67 120.6(2) 2_565 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cr1 C22 2.045(8) .
Cr1 C25 2.059(10) .
Cr1 C24 2.070(8) .
Cr1 C23 2.090(7) .
Cr1 C21 2.109(5) 6_556
Cr1 C21 2.109(5) .
Cr2 C27 2.063(7) .
Cr2 C28 2.077(8) .
Cr2 C26 2.097(5) 6
Cr2 C26 2.097(5) .
Cr2 C30 2.121(10) .
Cr2 C29 2.122(6) .
Nd O3 2.421(4) .
Nd O1 2.430(4) .
Nd O2 2.469(3) .
Nd N11 2.640(4) .
Nd N6 2.640(4) .
Nd N1 2.663(4) .
Nd N3 2.719(4) .
Nd N2 2.726(4) .
Nd N4 2.735(4) .
N7 C22 1.141(11) .
N6 C21 1.147(6) .
N8 C23 1.088(9) .
N9 C24 1.167(11) .
N10 C25 1.206(12) .
N11 C26 1.158(6) .
N12 C27 1.167(9) .
N13 C28 1.158(10) .
N14 C29 1.099(10) .
N15 C30 1.165(11) .
N1 C5 1.348(7) .
N1 C1 1.354(7) .
N2 C6 1.316(7) .
N2 C10 1.359(7) .
C1 C2 1.358(7) .
C1 H1 0.9300 .
C2 C3 1.415(9) .
C2 H2 0.9300 .
C3 C4 1.331(10) .
C3 H3 0.9300 .
C4 C5 1.427(8) .
C4 H4 0.9300 .
C5 C6 1.471(7) .
C6 C7 1.397(8) .
C7 C8 1.364(11) .
C7 H7 0.9300 .
C8 C9 1.412(12) .
C8 H8 0.9300 .
C9 C10 1.363(9) .
C9 H9 0.9300 .
C10 H10 0.9300 .
N3 C15 1.351(7) .
N3 C11 1.351(7) .
N4 C16 1.331(6) .
N4 C20 1.347(7) .
C11 C12 1.387(9) .
C11 H11 0.9300 .
C12 C13 1.350(11) .
C12 H12 0.9300 .
C13 C14 1.369(12) .
C13 H13 0.9300 .
C14 C15 1.413(8) .
C14 H14 0.9300 .
C15 C16 1.472(7) .
C16 C17 1.384(8) .
C17 C18 1.388(10) .
C17 H17 0.9300 .
C18 C19 1.348(10) .
C18 H18 0.9300 .
C19 C20 1.390(8) .
C19 H19 0.9300 .
C20 H20 0.9300 .
N16 C31 1.323(8) .
N16 C35 1.335(7) .
N17 C40 1.301(8) .
N17 C36 1.336(7) .
C31 C32 1.359(10) .
C31 H31 0.9300 .
C32 C33 1.368(11) .
C32 H32 0.9300 .
C33 C34 1.442(11) .
C33 H33 0.9300 .
C34 C35 1.388(9) .
C34 H34 0.9300 .
C35 C36 1.466(8) .
C36 C37 1.396(8) .
C37 C38 1.303(10) .
C37 H37 0.9300 .
C38 C39 1.385(10) .
C38 H38 0.9300 .
C39 C40 1.411(10) .
C39 H39 0.9300 .
C40 H40 0.9300 .
N18 C41 1.296(9) .
N18 C45 1.350(8) .
N19 C50 1.286(9) .
N19 C46 1.410(8) .
C41 C42 1.473(11) .
C41 H41 0.9300 .
C42 C43 1.374(10) .
C42 H42 0.9300 .
C43 C44 1.382(10) .
C43 H43 0.9300 .
C44 C45 1.381(9) .
C44 H44 0.9300 .
C45 C46 1.461(8) .
C46 C47 1.389(9) .
C47 C48 1.427(11) .
C47 H47 0.9300 .
C48 C49 1.265(11) .
C48 H48 0.9300 .
C49 C50 1.470(10) .
C49 H49 0.9300 .
C50 H50 0.9300 .
N20 C51 1.292(11) .
N20 C55 1.404(9) .
C57 C56 1.355(10) .
C57 C58 1.425(12) .
C51 C52 1.433(13) .
C51 H51 0.9300 .
C52 C53 1.434(13) .
C52 H52 0.9300 .
C53 C54 1.355(11) .
C53 H53 0.9300 .
C54 C55 1.341(11) .
C54 H54 0.9300 .
C55 C56 1.456(9) .
C56 C57 1.353(9) .
N21 C60 1.220(9) .
C58 C59 1.270(11) .
C58 H58 0.9300 .
C59 C60 1.428(11) .
C59 H59 0.9300 .
C60 H60 0.9300 .
O8W O8W 0.74(3) 6
C61 C62 1.3950(10) .
C61 C62 1.3950(10) 2_565
C62 C63 1.3949(10) .
C63 C64 1.3947(10) .
C64 C65 1.3940(15) .
C64 N22 1.3947(10) 2_565
C64 C63 1.3947(10) 2_565
C65 N23 1.3948(10) 2_565
C65 C66 1.3948(10) 2_565
C65 C66 1.3948(10) .
C66 C67 1.3955(10) .
C67 C68 1.3950(10) .
C68 C67 1.3950(10) 2_565
