#------------------------------------------------------------------------------
#$Date: 2017-07-12 19:06:20 +0200 (Wed 12 de Jul de 2017) $
#$Revision: 198676 $
#$URL: svn://www.crystallography.net/cod/cif/7/05/24/7052437.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_7052437
loop_
_publ_author_name
'Luminita Toma'
'Rodrigue Lescouëzec'
'Jacqueline Vaissermann'
'Patrick Herson'
'Valérie Marvaud'
'Francesc Lloret'
'Miguel Julve'
_publ_section_title
;
 [CrIII(L)(CN)4]-: a new building block in designing cyanide-bridged
 4,2-ribbon-like chains {[CrIII(L)(CN)4]2Mn(H2O)2}·nH2O [L =
 2-aminomethylpyridine (n = 6) and 1,10-phenanthroline (n = 4)]
;
_journal_issue                   1
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              210
_journal_paper_doi               10.1039/b413473g
_journal_volume                  29
_journal_year                    2005
_chemical_compound_source        ?
_chemical_formula_moiety
;
 (C24 H20 P1) 1+ [C16 H8 Cr1 N6] 1- , H2O, CH3OH
;
_chemical_formula_sum            'C41 H34 Cr N6 O2 P'
_chemical_formula_weight         725.73
_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
_audit_creation_date             04-19-07
_audit_creation_method           CRYSTALS_ver_12-03-99
_cell_angle_alpha                90
_cell_angle_beta                 97.52(2)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.369(3)
_cell_length_b                   27.635(7)
_cell_length_c                   14.477(4)
_cell_measurement_reflns_used    25
_cell_measurement_temperature    295
_cell_measurement_theta_max      14
_cell_measurement_theta_min      13
_cell_volume                     3716.0(18)
_computing_cell_refinement
;
Cad4 Express, (Straver, 1992)
;
_computing_data_collection
;
Cad4 Express, (Straver, 1992)
;
_computing_data_reduction
;
RC93 (Watkin, Prout & Lilley, 1994)
;
_computing_molecular_graphics
;
CAMERON (Watkin et al 1996)
;
_computing_publication_material
;
CRYSTALS (Watkin et al 2003)
;
_computing_structure_refinement
;
CRYSTALS (Watkin et al 2003)
;
_computing_structure_solution
;
SHELXS 86 (Sheldrick, 1986)
;
_diffrn_ambient_pressure         1
_diffrn_ambient_temperature      295
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type
;
Enraf-Nonius Mach3
;
_diffrn_measurement_method       ω/2θ
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.05
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       0
_diffrn_reflns_limit_k_max       32
_diffrn_reflns_limit_k_min       0
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            7116
_diffrn_reflns_theta_full        24.974
_diffrn_reflns_theta_max         24.974
_diffrn_reflns_theta_min         1.474
_diffrn_standards_decay_%        11.05
_diffrn_standards_interval_count 0
_diffrn_standards_interval_time  3600
_diffrn_standards_number         2
_exptl_absorpt_coefficient_mu    0.394
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.92
_exptl_absorpt_correction_type   refdelf
_exptl_absorpt_process_details
;
DIFABS (Walker & Stuart, 1983)
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.30
_exptl_crystal_description       parallelepiped
_exptl_crystal_F_000             1508
_exptl_crystal_size_max          0.30
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_refine_diff_density_max         0.35
_refine_diff_density_min         -0.38
_refine_ls_extinction_coef       200(50)
_refine_ls_extinction_method
'Larson 1970 Crystallographic Computing eq 22'
_refine_ls_goodness_of_fit_ref   1.1061
_refine_ls_hydrogen_treatment    refU
_refine_ls_matrix_type           full
_refine_ls_number_parameters     462
_refine_ls_number_reflns         3210
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1208
_refine_ls_R_factor_gt           0.0466
_refine_ls_shift/su_max          0.001030
_refine_ls_structure_factor_coef F
_refine_ls_weighting_details
;
Method, part 1, Chebychev polynomial, (Watkin, 1994, Prince, 1982)
[weight] = 1.0/[A₀*T₀(x)+A₁*T₁(x) ... +Aₙ₋₁]*Tₙ₋₁(x)]
where Ai are the Chebychev coefficients listed below and x= Fcalc/Fmax
Method = Robust Weighting (Prince, 1982)
W = [weight] * [1-(deltaF/6*sigmaF)²]²
Ai are:
5.48 -0.791 4.17
;
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_all         0.0594
_refine_ls_wR_factor_gt          0.0547
_refine_ls_wR_factor_ref         0.0547
_reflns_limit_h_max              11
_reflns_limit_h_min              -11
_reflns_limit_k_max              32
_reflns_limit_k_min              0
_reflns_limit_l_max              17
_reflns_limit_l_min              0
_reflns_number_gt                3210
_reflns_number_total             6521
_reflns_threshold_expression     I>3.00u(I)
_cod_data_source_file            b413473g.txt
_cod_data_source_block           compound_2
_cod_depositor_comments
;
 Marking attached hydrogen atoms.

 Antanas Vaitkus,
 2017-07-12

The following automatic conversions were performed:
'_atom_site_refinement_disorder_assembly' tag replaced with
'_atom_site_disorder_assembly'.

'_atom_site_refinement_disorder_group'
tag replaced with '_atom_site_disorder_group'.

Automatic conversion script
Id: cif_correct_tags 1383 2010-08-28 14:59:44Z saulius 

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_cell_volume        3716(2)
_cod_original_sg_symbol_H-M      'P 1 21/c 1 '
_cod_original_formula_sum        ' C41 H34 Cr1 N6 O2 P1 '
_cod_database_code               7052437
loop_
_symmetry_equiv_pos_as_xyz
x,y,z
-x,-y,-z
-x,y+1/2,-z+1/2
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_occupancy
_atom_site_adp_type
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
_atom_site_attached_hydrogens
Cr1 Cr 0.26769(7) 0.52717(2) 0.24958(4) 0.0360 1.0000 Uani . . . . . 0
N1 N -0.0446(5) 0.53056(18) 0.1337(3) 0.0691 1.0000 Uani . . . . . 0
N2 N 0.1753(5) 0.58285(17) 0.4264(3) 0.0646 1.0000 Uani . . . . . 0
N3 N 0.3472(6) 0.62721(19) 0.1588(4) 0.0831 1.0000 Uani . . . . . 0
N4 N 0.1646(5) 0.43158(16) 0.3472(3) 0.0652 1.0000 Uani . . . . . 0
N11 N 0.4797(4) 0.51593(12) 0.3098(2) 0.0398 1.0000 Uani . . . . . 0
N12 N 0.3486(3) 0.48834(12) 0.1442(2) 0.0355 1.0000 Uani . . . . . 0
C1 C 0.0656(5) 0.53049(17) 0.1769(3) 0.0428 1.0000 Uani . . . . . 0
C2 C 0.2075(5) 0.56380(17) 0.3622(3) 0.0463 1.0000 Uani . . . . . 0
C3 C 0.3197(5) 0.59190(17) 0.1920(3) 0.0483 1.0000 Uani . . . . . 0
C4 C 0.2056(5) 0.46411(17) 0.3110(3) 0.0456 1.0000 Uani . . . . . 0
C11 C 0.5452(5) 0.5313(2) 0.3913(3) 0.0550 1.0000 Uani . . . . . 0
C12 C 0.6885(6) 0.5202(2) 0.4231(3) 0.0652 1.0000 Uani . . . . . 0
C13 C 0.7653(5) 0.4920(2) 0.3700(4) 0.0604 1.0000 Uani . . . . . 0
C14 C 0.7000(4) 0.47453(18) 0.2847(3) 0.0487 1.0000 Uani . . . . . 0
C15 C 0.7690(5) 0.4436(2) 0.2248(4) 0.0590 1.0000 Uani . . . . . 0
C16 C 0.7030(5) 0.42938(19) 0.1425(3) 0.0546 1.0000 Uani . . . . . 0
C17 C 0.5587(4) 0.44366(15) 0.1103(3) 0.0412 1.0000 Uani . . . . . 0
C18 C 0.4850(5) 0.43234(17) 0.0224(3) 0.0477 1.0000 Uani . . . . . 0
C19 C 0.3493(5) 0.44913(17) -0.0028(3) 0.0470 1.0000 Uani . . . . . 0
C20 C 0.2833(4) 0.47678(17) 0.0603(3) 0.0418 1.0000 Uani . . . . . 0
C21 C 0.4865(4) 0.47250(15) 0.1684(3) 0.0343 1.0000 Uani . . . . . 0
C22 C 0.5571(4) 0.48760(15) 0.2562(3) 0.0387 1.0000 Uani . . . . . 0
P1 P 0.35552(12) 0.27758(4) 0.18491(8) 0.0397 1.0000 Uani . . . . . 0
C31 C 0.2278(5) 0.31530(16) 0.1164(3) 0.0436 1.0000 Uani . . . . . 0
C32 C 0.1747(5) 0.35627(17) 0.1559(3) 0.0503 1.0000 Uani . . . . . 0
C33 C 0.0724(6) 0.3845(2) 0.1045(4) 0.0626 1.0000 Uani . . . . . 0
C34 C 0.0217(6) 0.3722(2) 0.0145(4) 0.0681 1.0000 Uani . . . . . 0
C35 C 0.0727(6) 0.3318(2) -0.0252(4) 0.0710 1.0000 Uani . . . . . 0
C36 C 0.1773(6) 0.3035(2) 0.0245(3) 0.0625 1.0000 Uani . . . . . 0
C41 C 0.2750(5) 0.22116(16) 0.2091(3) 0.0448 1.0000 Uani . . . . . 0
C42 C 0.1541(6) 0.2043(2) 0.1538(4) 0.0622 1.0000 Uani . . . . . 0
C43 C 0.1020(7) 0.1584(2) 0.1703(5) 0.0802 1.0000 Uani . . . . . 0
C44 C 0.1694(8) 0.1300(2) 0.2385(6) 0.0905 1.0000 Uani . . . . . 0
C45 C 0.2879(8) 0.1469(2) 0.2935(5) 0.0904 1.0000 Uani . . . . . 0
C46 C 0.3418(6) 0.1924(2) 0.2801(4) 0.0680 1.0000 Uani . . . . . 0
C51 C 0.5066(5) 0.26587(15) 0.1237(3) 0.0428 1.0000 Uani . . . . . 0
C52 C 0.5416(6) 0.2972(2) 0.0561(4) 0.0643 1.0000 Uani . . . . . 0
C53 C 0.6636(7) 0.2883(3) 0.0134(4) 0.0815 1.0000 Uani . . . . . 0
C54 C 0.7491(7) 0.2496(3) 0.0392(4) 0.0795 1.0000 Uani . . . . . 0
C55 C 0.7157(6) 0.2184(2) 0.1059(4) 0.0728 1.0000 Uani . . . . . 0
C56 C 0.5937(5) 0.22669(19) 0.1484(3) 0.0579 1.0000 Uani . . . . . 0
C61 C 0.4182(5) 0.30741(16) 0.2921(3) 0.0442 1.0000 Uani . . . . . 0
C62 C 0.5457(5) 0.33321(19) 0.3022(4) 0.0572 1.0000 Uani . . . . . 0
C63 C 0.5897(6) 0.3574(2) 0.3834(5) 0.0763 1.0000 Uani . . . . . 0
C64 C 0.5064(8) 0.3556(2) 0.4550(4) 0.0789 1.0000 Uani . . . . . 0
C65 C 0.3779(7) 0.3310(2) 0.4448(4) 0.0707 1.0000 Uani . . . . . 0
C66 C 0.3333(5) 0.30666(19) 0.3639(3) 0.0550 1.0000 Uani . . . . . 0
C10 C 0.0898(9) 0.7702(3) 0.1927(6) 0.1170 1.0000 Uani . . . . . 3
O10 O 0.0017(5) 0.78030(16) 0.1077(4) 0.0945 1.0000 Uani . . . . . 1
O11 O 0.0322(5) 0.87403(16) 0.0705(3) 0.0917 1.0000 Uani . . . . . 2
H111 H 0.4904 0.5513 0.4318 0.074(3) 1.0000 Uiso . . . . . 0
H121 H 0.7349 0.5327 0.4838 0.074(3) 1.0000 Uiso . . . . . 0
H131 H 0.8681 0.4847 0.3919 0.074(3) 1.0000 Uiso . . . . . 0
H151 H 0.8693 0.4324 0.2454 0.074(3) 1.0000 Uiso . . . . . 0
H161 H 0.7555 0.4083 0.1023 0.074(3) 1.0000 Uiso . . . . . 0
H181 H 0.5320 0.4120 -0.0220 0.074(3) 1.0000 Uiso . . . . . 0
H191 H 0.2977 0.4418 -0.0659 0.074(3) 1.0000 Uiso . . . . . 0
H201 H 0.1827 0.4883 0.0415 0.074(3) 1.0000 Uiso . . . . . 0
H321 H 0.2102 0.3651 0.2216 0.074(3) 1.0000 Uiso . . . . . 0
H331 H 0.0354 0.4142 0.1325 0.074(3) 1.0000 Uiso . . . . . 0
H341 H -0.0531 0.3927 -0.0222 0.074(3) 1.0000 Uiso . . . . . 0
H351 H 0.0346 0.3229 -0.0904 0.074(3) 1.0000 Uiso . . . . . 0
H361 H 0.2156 0.2751 -0.0051 0.074(3) 1.0000 Uiso . . . . . 0
H421 H 0.1055 0.2245 0.1025 0.074(3) 1.0000 Uiso . . . . . 0
H431 H 0.0134 0.1464 0.1312 0.074(3) 1.0000 Uiso . . . . . 0
H441 H 0.1327 0.0967 0.2488 0.074(3) 1.0000 Uiso . . . . . 0
H451 H 0.3361 0.1259 0.3441 0.074(3) 1.0000 Uiso . . . . . 0
H461 H 0.4286 0.2043 0.3207 0.074(3) 1.0000 Uiso . . . . . 0
H521 H 0.4791 0.3259 0.0376 0.074(3) 1.0000 Uiso . . . . . 0
H531 H 0.6886 0.3106 -0.0371 0.074(3) 1.0000 Uiso . . . . . 0
H541 H 0.8374 0.2444 0.0095 0.074(3) 1.0000 Uiso . . . . . 0
H551 H 0.7788 0.1898 0.1239 0.074(3) 1.0000 Uiso . . . . . 0
H561 H 0.5691 0.2040 0.1979 0.074(3) 1.0000 Uiso . . . . . 0
H621 H 0.6063 0.3341 0.2502 0.074(3) 1.0000 Uiso . . . . . 0
H631 H 0.6816 0.3763 0.3908 0.074(3) 1.0000 Uiso . . . . . 0
H641 H 0.5392 0.3726 0.5149 0.074(3) 1.0000 Uiso . . . . . 0
H651 H 0.3173 0.3308 0.4966 0.074(3) 1.0000 Uiso . . . . . 0
H661 H 0.2407 0.2885 0.3566 0.074(3) 1.0000 Uiso . . . . . 0
loop_
_atom_type_symbol
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_Cromer_Mann_a1
_atom_type_scat_Cromer_Mann_b1
_atom_type_scat_Cromer_Mann_a2
_atom_type_scat_Cromer_Mann_b2
_atom_type_scat_Cromer_Mann_a3
_atom_type_scat_Cromer_Mann_b3
_atom_type_scat_Cromer_Mann_a4
_atom_type_scat_Cromer_Mann_b4
_atom_type_scat_Cromer_Mann_c
_atom_type_scat_source
'C   ' 0.0033 0.0016 2.3100 20.8439 1.0200 10.2075 1.5886 0.5687 0.8650 51.6512
0.2156 International_Tables_Vol_IV_Table_2.2B
'H   ' 0.0000 0.0000 0.4930 10.5109 0.3229 26.1257 0.1402 3.1424 0.0408 57.7998
0.0030 International_Tables_Vol_IV_Table_2.2B
'Cr  ' 0.3209 0.6236 10.6406 6.1038 7.3537 0.3920 3.3240 20.2626 1.4922 98.7399
1.1832 International_Tables_Vol_IV_Table_2.2B
'N   ' 0.0061 0.0033 12.2126 0.0057 3.1322 9.8933 2.0125 28.9975 1.1663 0.5826
-11.5290 International_Tables_Vol_IV_Table_2.2B
'O   ' 0.0106 0.0060 3.0485 13.2771 2.2868 5.7011 1.5463 0.3239 0.8670 32.9089
0.2508 International_Tables_Vol_IV_Table_2.2B
'P   ' 0.1023 0.0942 6.4345 1.9067 4.1791 27.1570 1.7800 0.5260 1.4908 68.1645
1.1149 International_Tables_Vol_IV_Table_2.2B
loop_
_geom_angle_atom_site_label_1
_geom_angle_site_symmetry_1
_geom_angle_atom_site_label_2
_geom_angle_site_symmetry_2
_geom_angle_atom_site_label_3
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C4 . Cr1 . C3 . 176.56(18) yes
C4 . Cr1 . C2 . 87.28(18) yes
C3 . Cr1 . C2 . 89.83(18) yes
C4 . Cr1 . C1 . 88.02(18) yes
C3 . Cr1 . C1 . 90.30(19) yes
C2 . Cr1 . C1 . 93.14(17) yes
C4 . Cr1 . N12 . 91.74(15) yes
C3 . Cr1 . N12 . 91.33(15) yes
C2 . Cr1 . N12 . 174.03(15) yes
C1 . Cr1 . N12 . 92.71(15) yes
C4 . Cr1 . N11 . 90.05(15) yes
C3 . Cr1 . N11 . 92.05(16) yes
C2 . Cr1 . N11 . 94.95(15) yes
C1 . Cr1 . N11 . 171.58(16) yes
N12 . Cr1 . N11 . 79.15(13) yes
C22 . N11 . C11 . 117.9(4) yes
C22 . N11 . Cr1 . 113.1(3) yes
C11 . N11 . Cr1 . 129.0(3) yes
C21 . N12 . C20 . 117.7(3) yes
C21 . N12 . Cr1 . 113.5(3) yes
C20 . N12 . Cr1 . 128.7(3) yes
N1 . C1 . Cr1 . 176.6(4) yes
N2 . C2 . Cr1 . 177.8(4) yes
N3 . C3 . Cr1 . 178.7(5) yes
N4 . C4 . Cr1 . 175.1(4) yes
H111 . C11 . C12 . 118.420 no
H111 . C11 . N11 . 119.133 no
C12 . C11 . N11 . 122.4(5) yes
H121 . C12 . C13 . 119.774 no
H121 . C12 . C11 . 120.542 no
C13 . C12 . C11 . 119.7(4) yes
H131 . C13 . C14 . 120.522 no
H131 . C13 . C12 . 119.744 no
C14 . C13 . C12 . 119.7(4) yes
C22 . C14 . C15 . 117.9(4) yes
C22 . C14 . C13 . 117.8(4) yes
C15 . C14 . C13 . 124.4(4) yes
H151 . C15 . C16 . 119.020 no
H151 . C15 . C14 . 119.189 no
C16 . C15 . C14 . 121.8(4) yes
H161 . C16 . C17 . 119.277 no
H161 . C16 . C15 . 119.349 no
C17 . C16 . C15 . 121.4(4) yes
C21 . C17 . C18 . 117.1(4) yes
C21 . C17 . C16 . 118.3(4) yes
C18 . C17 . C16 . 124.6(4) yes
H181 . C18 . C19 . 119.771 no
H181 . C18 . C17 . 120.258 no
C19 . C18 . C17 . 120.0(4) yes
H191 . C19 . C20 . 120.564 no
H191 . C19 . C18 . 120.038 no
C20 . C19 . C18 . 119.4(4) yes
H201 . C20 . N12 . 118.601 no
H201 . C20 . C19 . 118.638 no
N12 . C20 . C19 . 122.8(4) yes
C22 . C21 . N12 . 116.8(4) yes
C22 . C21 . C17 . 120.2(4) yes
N12 . C21 . C17 . 123.0(4) yes
N11 . C22 . C14 . 122.4(4) yes
N11 . C22 . C21 . 117.1(4) yes
C14 . C22 . C21 . 120.4(4) yes
C61 . P1 . C51 . 108.7(2) yes
C61 . P1 . C41 . 109.4(2) yes
C51 . P1 . C41 . 108.6(2) yes
C61 . P1 . C31 . 109.5(2) yes
C51 . P1 . C31 . 110.2(2) yes
C41 . P1 . C31 . 110.4(2) yes
C36 . C31 . C32 . 119.3(4) yes
C36 . C31 . P1 . 120.9(4) yes
C32 . C31 . P1 . 119.8(3) yes
H321 . C32 . C33 . 119.909 no
H321 . C32 . C31 . 120.041 no
C33 . C32 . C31 . 120.0(5) yes
H331 . C33 . C34 . 119.702 no
H331 . C33 . C32 . 120.035 no
C34 . C33 . C32 . 120.3(5) yes
H341 . C34 . C35 . 119.955 no
H341 . C34 . C33 . 119.746 no
C35 . C34 . C33 . 120.3(5) yes
H351 . C35 . C36 . 119.715 no
H351 . C35 . C34 . 119.886 no
C36 . C35 . C34 . 120.4(5) yes
H361 . C36 . C35 . 119.953 no
H361 . C36 . C31 . 120.370 no
C35 . C36 . C31 . 119.7(5) yes
C46 . C41 . C42 . 119.6(5) yes
C46 . C41 . P1 . 119.1(4) yes
C42 . C41 . P1 . 121.2(4) yes
H421 . C42 . C43 . 120.356 no
H421 . C42 . C41 . 120.318 no
C43 . C42 . C41 . 119.3(5) yes
H431 . C43 . C44 . 119.761 no
H431 . C43 . C42 . 119.372 no
C44 . C43 . C42 . 120.9(6) yes
H441 . C44 . C45 . 119.773 no
H441 . C44 . C43 . 120.406 no
C45 . C44 . C43 . 119.8(5) yes
H451 . C45 . C46 . 119.741 no
H451 . C45 . C44 . 119.270 no
C46 . C45 . C44 . 121.0(6) yes
H461 . C46 . C45 . 120.335 no
H461 . C46 . C41 . 120.236 no
C45 . C46 . C41 . 119.4(5) yes
C56 . C51 . C52 . 119.4(4) yes
C56 . C51 . P1 . 119.5(3) yes
C52 . C51 . P1 . 120.9(4) yes
H521 . C52 . C53 . 120.432 no
H521 . C52 . C51 . 120.190 no
C53 . C52 . C51 . 119.4(5) yes
H531 . C53 . C54 . 119.758 no
H531 . C53 . C52 . 119.813 no
C54 . C53 . C52 . 120.4(5) yes
H541 . C54 . C55 . 119.904 no
H541 . C54 . C53 . 119.370 no
C55 . C54 . C53 . 120.7(5) yes
H551 . C55 . C56 . 120.532 no
H551 . C55 . C54 . 120.120 no
C56 . C55 . C54 . 119.3(5) yes
H561 . C56 . C51 . 119.684 no
H561 . C56 . C55 . 119.649 no
C51 . C56 . C55 . 120.7(5) yes
C66 . C61 . C62 . 120.0(4) yes
C66 . C61 . P1 . 119.2(3) yes
C62 . C61 . P1 . 120.7(4) yes
H621 . C62 . C63 . 119.819 no
H621 . C62 . C61 . 120.062 no
C63 . C62 . C61 . 120.1(5) yes
H631 . C63 . C64 . 120.146 no
H631 . C63 . C62 . 120.358 no
C64 . C63 . C62 . 119.5(5) yes
H641 . C64 . C65 . 119.548 no
H641 . C64 . C63 . 119.728 no
C65 . C64 . C63 . 120.7(5) yes
H651 . C65 . C66 . 119.943 no
H651 . C65 . C64 . 119.915 no
C66 . C65 . C64 . 120.1(5) yes
H661 . C66 . C65 . 120.215 no
H661 . C66 . C61 . 120.331 no
C65 . C66 . C61 . 119.5(5) yes
loop_
_geom_bond_atom_site_label_1
_geom_bond_site_symmetry_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
Cr1 . C4 . 2.074(5) yes
Cr1 . C3 . 2.058(5) yes
Cr1 . C2 . 2.059(5) yes
Cr1 . C1 . 2.045(4) yes
Cr1 . N12 . 2.087(3) yes
Cr1 . N11 . 2.086(3) yes
N1 . C1 . 1.134(6) yes
N2 . C2 . 1.142(5) yes
N3 . C3 . 1.133(6) yes
N4 . C4 . 1.132(6) yes
N11 . C22 . 1.374(5) yes
N11 . C11 . 1.326(5) yes
N12 . C21 . 1.366(5) yes
N12 . C20 . 1.325(5) yes
C11 . H111 . 0.996 no
C11 . C12 . 1.395(7) yes
C12 . H121 . 0.990 no
C12 . C13 . 1.364(7) yes
C13 . H131 . 0.995 no
C13 . C14 . 1.391(7) yes
C14 . C22 . 1.396(6) yes
C14 . C15 . 1.430(7) yes
C15 . H151 . 0.998 no
C15 . C16 . 1.328(7) yes
C16 . H161 . 0.998 no
C16 . C17 . 1.427(6) yes
C17 . C21 . 1.396(6) yes
C17 . C18 . 1.402(6) yes
C18 . H181 . 0.998 no
C18 . C19 . 1.358(6) yes
C19 . H191 . 0.997 no
C19 . C20 . 1.396(6) yes
C20 . H201 . 0.999 no
C21 . C22 . 1.416(6) yes
P1 . C61 . 1.787(4) yes
P1 . C51 . 1.795(4) yes
P1 . C41 . 1.786(4) yes
P1 . C31 . 1.787(4) yes
C31 . C36 . 1.391(6) yes
C31 . C32 . 1.389(6) yes
C32 . H321 . 0.997 no
C32 . C33 . 1.376(7) yes
C33 . H331 . 0.998 no
C33 . C34 . 1.369(8) yes
C34 . H341 . 0.999 no
C34 . C35 . 1.369(8) yes
C35 . H351 . 0.996 no
C35 . C36 . 1.380(7) yes
C36 . H361 . 0.986 no
C41 . C46 . 1.384(7) yes
C41 . C42 . 1.380(6) yes
C42 . H421 . 0.992 no
C42 . C43 . 1.390(8) yes
C43 . H431 . 0.998 no
C43 . C44 . 1.351(9) yes
C44 . H441 . 1.002 no
C44 . C45 . 1.361(10) yes
C45 . H451 . 0.994 no
C45 . C46 . 1.379(8) yes
C46 . H461 . 0.995 no
C51 . C56 . 1.375(6) yes
C51 . C52 . 1.378(6) yes
C52 . H521 . 1.001 no
C52 . C53 . 1.391(8) yes
C53 . H531 . 1.007 no
C53 . C54 . 1.359(9) yes
C54 . H541 . 0.991 no
C54 . C55 . 1.362(9) yes
C55 . H551 . 1.000 no
C55 . C56 . 1.386(7) yes
C56 . H561 . 1.000 no
C61 . C66 . 1.389(6) yes
C61 . C62 . 1.382(6) yes
C62 . H621 . 1.000 no
C62 . C63 . 1.368(8) yes
C63 . H631 . 1.001 no
C63 . C64 . 1.378(9) yes
C64 . H641 . 0.998 no
C64 . C65 . 1.373(9) yes
C65 . H651 . 0.998 no
C65 . C66 . 1.368(7) yes
C66 . H661 . 0.995 no
C10 . O10 . 1.417(9) yes
