#------------------------------------------------------------------------------
#$Date: 2016-03-22 23:49:25 +0200 (Tue, 22 Mar 2016) $
#$Revision: 179079 $
#$URL: svn://www.crystallography.net/cod/cif/4/30/41/4304151.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_4304151
loop_
_publ_author_name
'Yun-Sheng Ma'
'Yi-Zhi Li'
'You Song'
'Li-Min Zheng'
_publ_section_title
;
Tetranuclear Clusters Containing a CrIII-Doped MnIII4O2 Core: Syntheses,
Structures, and Magnetic Properties
;
_journal_name_full               'Inorganic Chemistry'
_journal_page_first              4536
_journal_page_last               4544
_journal_paper_doi               10.1021/ic701626k
_journal_volume                  47
_journal_year                    2008
_chemical_formula_moiety
'2(C42 H36 Cr Mn3 N6 O16 P2), 4(C H4 O), 4(H2 O), H2 O'
_chemical_formula_sum            'C88 H98 Cr2 Mn6 N12 O41 P4'
_chemical_formula_weight         2537.30
_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                 115.94(3)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   20.972(4)
_cell_length_b                   13.156(3)
_cell_length_c                   21.413(4)
_cell_measurement_temperature    293(2)
_cell_volume                     5313(2)
_computing_cell_refinement       SMART
_computing_data_collection       'SMART (Bruker, 2000)'
_computing_data_reduction        'SAINT (Bruker, 2000)'
_computing_molecular_graphics    SHELXTL
_computing_publication_material  SHELXTL
_computing_structure_refinement  SHELXTL
_computing_structure_solution    'SHELXTL (Bruker, 2000)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_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  0.0346
_diffrn_reflns_av_sigmaI/netI    0.0523
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            27724
_diffrn_reflns_theta_full        26.00
_diffrn_reflns_theta_max         26.00
_diffrn_reflns_theta_min         1.87
_exptl_absorpt_coefficient_mu    1.038
_exptl_absorpt_correction_T_max  0.775
_exptl_absorpt_correction_T_min  0.752
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS(Bruker, 2000)'
_exptl_crystal_density_diffrn    1.586
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2592
_exptl_crystal_size_max          0.28
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.24
_refine_diff_density_max         0.273
_refine_diff_density_min         -0.652
_refine_diff_density_rms         0.068
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.051
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     699
_refine_ls_number_reflns         10432
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.051
_refine_ls_R_factor_all          0.0827
_refine_ls_R_factor_gt           0.0545
_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)+(0.0600P)²+1.9900P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1106
_refine_ls_wR_factor_ref         0.1184
_reflns_number_gt                7966
_reflns_number_total             10432
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic701626k-file004.cif
_cod_data_source_block           1
_cod_original_cell_volume        5312.7(18)
_cod_original_sg_symbol_H-M      'P 21/c'
_cod_database_code               4304151
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
C1 C -0.0049(2) 0.6702(3) 0.1369(2) 0.0474(11) Uani 1 1 d . . .
H1 H 0.0340 0.6337 0.1390 0.057 Uiso 1 1 calc R . .
C2 C -0.0688(2) 0.6183(3) 0.1169(2) 0.0465(10) Uani 1 1 d . . .
H2 H -0.0731 0.5501 0.1043 0.056 Uiso 1 1 calc R . .
C3 C -0.1253(2) 0.6723(3) 0.1164(2) 0.0489(11) Uani 1 1 d . . .
H3 H -0.1683 0.6394 0.1050 0.059 Uiso 1 1 calc R . .
C4 C -0.1191(2) 0.7734(3) 0.13259(19) 0.0407(9) Uani 1 1 d . . .
C5 C -0.05284(19) 0.8202(3) 0.14963(17) 0.0362(9) Uani 1 1 d . . .
C6 C -0.04381(19) 0.9251(3) 0.16624(17) 0.0302(7) Uani 1 1 d . . .
C7 C -0.1769(2) 0.8349(4) 0.1278(2) 0.0563(12) Uani 1 1 d . . .
H7 H -0.2215 0.8059 0.1138 0.068 Uiso 1 1 calc R . .
C8 C -0.1677(2) 0.9343(4) 0.1433(2) 0.0512(11) Uani 1 1 d . . .
H8 H -0.2065 0.9718 0.1403 0.061 Uiso 1 1 calc R . .
C9 C -0.1015(2) 0.9853(3) 0.1641(2) 0.0424(9) Uani 1 1 d . . .
C10 C -0.0855(2) 1.0851(3) 0.1829(2) 0.0494(11) Uani 1 1 d . . .
H10 H -0.1218 1.1266 0.1818 0.059 Uiso 1 1 calc R . .
C11 C -0.0221(2) 1.1267(3) 0.2023(2) 0.0457(10) Uani 1 1 d . . .
H11 H -0.0133 1.1944 0.2159 0.055 Uiso 1 1 calc R . .
C12 C 0.0311(2) 1.0627(3) 0.20131(17) 0.0367(9) Uani 1 1 d . . .
H12 H 0.0754 1.0907 0.2117 0.044 Uiso 1 1 calc R . .
C13 C 0.4555(2) 0.8183(3) 0.29570(18) 0.0365(8) Uani 1 1 d . . .
H13 H 0.4101 0.7923 0.2820 0.044 Uiso 1 1 calc R . .
C14 C 0.5092(2) 0.7509(3) 0.3035(2) 0.0400(9) Uani 1 1 d . . .
H14 H 0.4998 0.6821 0.2941 0.048 Uiso 1 1 calc R . .
C15 C 0.5775(2) 0.7890(3) 0.3259(2) 0.0511(11) Uani 1 1 d . . .
H15 H 0.6146 0.7451 0.3323 0.061 Uiso 1 1 calc R . .
C16 C 0.5904(2) 0.8892(3) 0.3383(2) 0.0449(10) Uani 1 1 d . . .
C17 C 0.6575(2) 0.9368(3) 0.3597(2) 0.0497(11) Uani 1 1 d . . .
H17 H 0.6963 0.8980 0.3638 0.060 Uiso 1 1 calc R . .
C18 C 0.6660(2) 1.0354(3) 0.3739(2) 0.0451(10) Uani 1 1 d . . .
H18 H 0.7112 1.0636 0.3908 0.054 Uiso 1 1 calc R . .
C19 C 0.6075(2) 1.0988(3) 0.3638(2) 0.0517(11) Uani 1 1 d . . .
C20 C 0.6160(2) 1.2008(3) 0.3805(2) 0.0530(11) Uani 1 1 d . . .
H20 H 0.6608 1.2303 0.3987 0.064 Uiso 1 1 calc R . .
C21 C 0.5588(2) 1.2572(4) 0.3702(3) 0.0602(13) Uani 1 1 d . . .
H21 H 0.5640 1.3268 0.3788 0.072 Uiso 1 1 calc R . .
C22 C 0.4936(2) 1.2144(3) 0.3475(2) 0.0479(10) Uani 1 1 d . . .
H22 H 0.4552 1.2538 0.3436 0.058 Uiso 1 1 calc R . .
C23 C 0.5417(2) 1.0590(3) 0.34063(18) 0.0369(8) Uani 1 1 d . . .
C24 C 0.5321(2) 0.9510(3) 0.3271(2) 0.0444(10) Uani 1 1 d . . .
C25 C 0.25806(19) 1.0883(3) 0.09911(17) 0.0315(7) Uani 1 1 d . . .
C26 C 0.2455(2) 1.1750(3) 0.06247(19) 0.0457(10) Uani 1 1 d . . .
H26 H 0.2773 1.1974 0.0459 0.055 Uiso 1 1 calc R . .
C27 C 0.1851(2) 1.2308(3) 0.0495(2) 0.0527(11) Uani 1 1 d . . .
H27 H 0.1760 1.2920 0.0254 0.063 Uiso 1 1 calc R . .
C28 C 0.1372(2) 1.1912(3) 0.0742(2) 0.0564(13) Uani 1 1 d . . .
H28 H 0.0956 1.2255 0.0663 0.068 Uiso 1 1 calc R . .
C29 C 0.1533(2) 1.1040(3) 0.1089(2) 0.0430(9) Uani 1 1 d . . .
H29 H 0.1208 1.0776 0.1233 0.052 Uiso 1 1 calc R . .
C30 C 0.0649(2) 0.8728(3) -0.0231(2) 0.0496(10) Uani 1 1 d . . .
H30A H 0.0173 0.8482 -0.0385 0.074 Uiso 1 1 calc R . .
H30B H 0.0888 0.8332 -0.0441 0.074 Uiso 1 1 calc R . .
H30C H 0.0637 0.9427 -0.0363 0.074 Uiso 1 1 calc R . .
C31 C 0.1042(3) 0.8637(3) 0.0553(2) 0.0544(11) Uani 1 1 d . . .
C32 C 0.2183(2) 0.6952(3) 0.20853(19) 0.0406(9) Uani 1 1 d . . .
C33 C 0.2456(2) 0.5909(3) 0.2376(2) 0.0508(11) Uani 1 1 d . . .
H33A H 0.2964 0.5922 0.2610 0.076 Uiso 1 1 calc R . .
H33B H 0.2305 0.5424 0.2003 0.076 Uiso 1 1 calc R . .
H33C H 0.2271 0.5718 0.2697 0.076 Uiso 1 1 calc R . .
C34 C 0.2321(2) 0.7993(3) 0.3892(2) 0.0441(10) Uani 1 1 d . . .
C35 C 0.2462(2) 0.7195(3) 0.4359(2) 0.0500(10) Uani 1 1 d . . .
H35 H 0.2134 0.6994 0.4518 0.060 Uiso 1 1 calc R . .
C36 C 0.3110(2) 0.6713(3) 0.4579(2) 0.0527(11) Uani 1 1 d . . .
H36 H 0.3239 0.6189 0.4902 0.063 Uiso 1 1 calc R . .
C37 C 0.3560(2) 0.7030(3) 0.4304(2) 0.0548(11) Uani 1 1 d . . .
H37 H 0.3992 0.6702 0.4430 0.066 Uiso 1 1 calc R . .
C38 C 0.3375(2) 0.7814(3) 0.3854(2) 0.0483(10) Uani 1 1 d . . .
H38 H 0.3700 0.8034 0.3695 0.058 Uiso 1 1 calc R . .
C39 C 0.3737(2) 1.0400(3) 0.4244(2) 0.0414(9) Uani 1 1 d . . .
C40 C 0.4103(3) 1.0587(4) 0.4995(2) 0.0584(12) Uani 1 1 d . . .
H40A H 0.3774 1.0861 0.5151 0.088 Uiso 1 1 calc R . .
H40B H 0.4482 1.1064 0.5092 0.088 Uiso 1 1 calc R . .
H40C H 0.4294 0.9960 0.5232 0.088 Uiso 1 1 calc R . .
C41 C 0.2694(2) 1.1946(3) 0.2679(2) 0.0467(10) Uani 1 1 d . . .
C42 C 0.2458(2) 1.3000(3) 0.2478(3) 0.0568(12) Uani 1 1 d . . .
H42A H 0.2744 1.3451 0.2847 0.085 Uiso 1 1 calc R . .
H42B H 0.1970 1.3065 0.2392 0.085 Uiso 1 1 calc R . .
H42C H 0.2506 1.3171 0.2065 0.085 Uiso 1 1 calc R . .
C43 C 0.5494(2) 1.0045(3) 0.1511(2) 0.0444(9) Uani 1 1 d . . .
H43B H 0.5247 1.0188 0.1787 0.053 Uiso 1 1 calc R . .
H43C H 0.5816 1.0590 0.1558 0.053 Uiso 1 1 calc R . .
H43A H 0.5754 0.9422 0.1666 0.053 Uiso 1 1 calc R . .
C44 C 0.5828(2) 0.8406(4) 0.0229(3) 0.0624(13) Uani 1 1 d . . .
H44A H 0.5647 0.8096 -0.0222 0.094 Uiso 1 1 d R . .
H44B H 0.5767 0.7950 0.0548 0.094 Uiso 1 1 d R . .
H44C H 0.5575 0.9026 0.0200 0.094 Uiso 1 1 d R . .
Cr1 Cr 0.09840(3) 0.84376(4) 0.18921(3) 0.02583(12) Uani 0.25 1 d P . .
Cr2 Cr 0.38786(3) 1.03884(4) 0.29247(3) 0.02798(13) Uani 0.25 1 d P . .
Cr3 Cr 0.24388(3) 0.97837(4) 0.30451(3) 0.02866(13) Uani 0.25 1 d P . .
Cr4 Cr 0.24167(3) 0.90404(4) 0.17492(3) 0.02751(13) Uani 0.25 1 d P . .
Mn1 Mn 0.09840(3) 0.84376(4) 0.18921(3) 0.02583(12) Uani 0.75 1 d P . .
Mn2 Mn 0.38786(3) 1.03884(4) 0.29247(3) 0.02798(13) Uani 0.75 1 d P . .
Mn3 Mn 0.24388(3) 0.97837(4) 0.30451(3) 0.02866(13) Uani 0.75 1 d P . .
Mn4 Mn 0.24167(3) 0.90404(4) 0.17492(3) 0.02751(13) Uani 0.75 1 d P . .
N1 N 0.00394(15) 0.7661(2) 0.15283(15) 0.0378(7) Uani 1 1 d . . .
N2 N 0.02128(16) 0.9633(2) 0.18606(14) 0.0344(7) Uani 1 1 d . . .
N3 N 0.46435(15) 0.9148(2) 0.30615(16) 0.0313(6) Uani 1 1 d . . .
N4 N 0.48404(15) 1.1143(2) 0.33058(15) 0.0331(7) Uani 1 1 d . . .
N5 N 0.21329(17) 1.0512(2) 0.12461(16) 0.0381(7) Uani 1 1 d . . .
N6 N 0.27563(16) 0.8286(3) 0.36259(15) 0.0393(7) Uani 1 1 d . . .
O1 O 0.31154(12) 0.90506(18) 0.13898(14) 0.0352(6) Uani 1 1 d . . .
O2 O 0.38624(13) 1.05760(19) 0.20011(13) 0.0380(6) Uani 1 1 d . . .
O3 O 0.37017(16) 1.0138(2) 0.08106(15) 0.0512(7) Uani 1 1 d . . .
O4 O 0.10621(12) 0.81460(18) 0.28092(13) 0.0345(6) Uani 1 1 d . . .
O5 O 0.11263(14) 0.8678(2) 0.39711(14) 0.0451(7) Uani 1 1 d . . .
O6 O 0.17224(13) 0.97242(18) 0.33727(12) 0.0321(5) Uani 1 1 d . . .
O7 O 0.33399(16) 1.1734(2) 0.28635(16) 0.0489(7) Uani 1 1 d . . .
O8 O 0.22565(14) 1.13070(18) 0.27215(14) 0.0391(6) Uani 1 1 d . . .
O9 O 0.41379(12) 1.02407(19) 0.39426(12) 0.0343(6) Uani 1 1 d . . .
O10 O 0.30911(13) 1.0358(2) 0.39556(13) 0.0415(6) Uani 1 1 d . . .
O11 O 0.16996(13) 0.8526(2) 0.08082(13) 0.0402(6) Uani 1 1 d . . .
O12 O 0.06738(13) 0.8741(2) 0.08884(12) 0.0363(6) Uani 1 1 d . . .
O13 O 0.26165(14) 0.75635(19) 0.20674(14) 0.0393(6) Uani 1 1 d . . .
O14 O 0.15331(12) 0.71000(18) 0.18891(13) 0.0332(5) Uani 1 1 d . . .
O15 O 0.30889(11) 0.95732(16) 0.26610(12) 0.0272(5) Uani 1 1 d . . .
O16 O 0.17937(11) 0.92270(16) 0.21642(11) 0.0238(5) Uani 1 1 d . . .
O20 O 0.64235(14) 0.8681(2) 0.03803(15) 0.0476(7) Uani 1 1 d . . .
H20A H 0.6515 0.8754 0.0033 0.071 Uiso 1 1 d R . .
O21 O 0.50563(15) 0.9960(2) 0.08876(15) 0.0541(8) Uani 1 1 d . . .
H21B H 0.4675 0.9687 0.0853 0.081 Uiso 1 1 d R . .
O22 O 0.83636(15) 0.1181(2) 0.46087(16) 0.0571(8) Uani 1 1 d . . .
H22A H 0.8480 0.1259 0.5039 0.086 Uiso 1 1 d R . .
H22B H 0.8407 0.1743 0.4435 0.086 Uiso 1 1 d R . .
O23 O 0.92676(16) 0.9688(2) 0.44304(17) 0.0639(9) Uani 1 1 d . . .
H23C H 0.8943 1.0130 0.4337 0.077 Uiso 1 1 d R . .
H23D H 0.9260 0.9474 0.4053 0.077 Uiso 1 1 d R . .
O24 O 0.0379(3) 0.1415(4) 0.6515(3) 0.0542(15) Uani 0.50 1 d P . .
H24B H 0.0759 0.1714 0.6787 0.081 Uiso 0.50 1 d PR . .
H24C H 0.0253 0.1002 0.6745 0.081 Uiso 0.50 1 d PR . .
P1 P 0.14802(5) 0.86877(7) 0.35023(5) 0.0296(2) Uani 1 1 d . . .
P2 P 0.33946(5) 1.00993(7) 0.13089(5) 0.0333(2) Uani 1 1 d . . .
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'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mn Mn 0.3368 0.7283 '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'
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
N1 C1 C2 124.3(4) . . ?
N1 C1 H1 117.8 . . ?
C2 C1 H1 117.8 . . ?
C3 C2 C1 117.3(4) . . ?
C3 C2 H2 121.3 . . ?
C1 C2 H2 121.3 . . ?
C4 C3 C2 120.8(4) . . ?
C4 C3 H3 119.6 . . ?
C2 C3 H3 119.6 . . ?
C3 C4 C5 117.6(4) . . ?
C3 C4 C7 123.5(4) . . ?
C5 C4 C7 118.7(4) . . ?
N1 C5 C4 121.6(4) . . ?
N1 C5 C6 118.6(3) . . ?
C4 C5 C6 119.8(4) . . ?
N2 C6 C5 116.8(3) . . ?
N2 C6 C9 122.3(3) . . ?
C5 C6 C9 120.9(3) . . ?
C8 C7 C4 120.8(4) . . ?
C8 C7 H7 119.6 . . ?
C4 C7 H7 119.6 . . ?
C7 C8 C9 123.3(4) . . ?
C7 C8 H8 118.3 . . ?
C9 C8 H8 118.3 . . ?
C10 C9 C8 128.4(4) . . ?
C10 C9 C6 115.2(4) . . ?
C8 C9 C6 116.4(4) . . ?
C11 C10 C9 124.8(4) . . ?
C11 C10 H10 117.6 . . ?
C9 C10 H10 117.6 . . ?
C10 C11 C12 116.2(4) . . ?
C10 C11 H11 121.9 . . ?
C12 C11 H11 121.9 . . ?
N2 C12 C11 123.3(4) . . ?
N2 C12 H12 118.4 . . ?
C11 C12 H12 118.4 . . ?
N3 C13 C14 124.2(4) . . ?
N3 C13 H13 117.9 . . ?
C14 C13 H13 117.9 . . ?
C13 C14 C15 118.2(4) . . ?
C13 C14 H14 120.9 . . ?
C15 C14 H14 120.9 . . ?
C16 C15 C14 120.5(4) . . ?
C16 C15 H15 119.7 . . ?
C14 C15 H15 119.7 . . ?
C15 C16 C24 116.7(4) . . ?
C15 C16 C17 125.4(4) . . ?
C24 C16 C17 117.9(4) . . ?
C18 C17 C16 121.3(4) . . ?
C18 C17 H17 119.4 . . ?
C16 C17 H17 119.4 . . ?
C17 C18 C19 121.2(4) . . ?
C17 C18 H18 119.4 . . ?
C19 C18 H18 119.4 . . ?
C23 C19 C20 117.8(4) . . ?
C23 C19 C18 120.3(4) . . ?
C20 C19 C18 121.8(4) . . ?
C21 C20 C19 119.4(4) . . ?
C21 C20 H20 120.3 . . ?
C19 C20 H20 120.3 . . ?
C20 C21 C22 121.1(5) . . ?
C20 C21 H21 119.5 . . ?
C22 C21 H21 119.5 . . ?
N4 C22 C21 120.4(4) . . ?
N4 C22 H22 119.8 . . ?
C21 C22 H22 119.8 . . ?
N4 C23 C19 123.5(4) . . ?
N4 C23 C24 117.6(3) . . ?
C19 C23 C24 119.0(4) . . ?
N3 C24 C16 123.7(4) . . ?
N3 C24 C23 116.1(4) . . ?
C16 C24 C23 120.1(4) . . ?
C26 C25 N5 122.9(4) . . ?
C26 C25 P2 127.0(3) . . ?
N5 C25 P2 109.8(3) . . ?
C25 C26 C27 119.8(4) . . ?
C25 C26 H26 120.1 . . ?
C27 C26 H26 120.1 . . ?
C26 C27 C28 117.6(4) . . ?
C26 C27 H27 121.2 . . ?
C28 C27 H27 121.2 . . ?
C29 C28 C27 118.4(4) . . ?
C29 C28 H28 120.8 . . ?
C27 C28 H28 120.8 . . ?
C28 C29 N5 124.7(4) . . ?
C28 C29 H29 117.7 . . ?
N5 C29 H29 117.7 . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C31 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O11 C31 O12 126.4(4) . . ?
O11 C31 C30 117.0(4) . . ?
O12 C31 C30 116.5(4) . . ?
O13 C32 O14 126.8(4) . . ?
O13 C32 C33 117.1(4) . . ?
O14 C32 C33 116.1(4) . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N6 C34 C35 123.9(4) . . ?
N6 C34 P1 111.4(3) . . ?
C35 C34 P1 124.4(3) . . ?
C36 C35 C34 117.4(4) . . ?
C36 C35 H35 121.3 . . ?
C34 C35 H35 121.3 . . ?
C37 C36 C35 118.2(4) . . ?
C37 C36 H36 120.9 . . ?
C35 C36 H36 120.9 . . ?
C38 C37 C36 120.1(4) . . ?
C38 C37 H37 120.0 . . ?
C36 C37 H37 120.0 . . ?
N6 C38 C37 123.4(4) . . ?
N6 C38 H38 118.3 . . ?
C37 C38 H38 118.3 . . ?
O10 C39 O9 124.5(4) . . ?
O10 C39 C40 119.6(4) . . ?
O9 C39 C40 115.8(4) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
O7 C41 O8 122.5(4) . . ?
O7 C41 C42 118.4(4) . . ?
O8 C41 C42 118.8(4) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O21 C43 H43B 109.5 . . ?
O21 C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
O21 C43 H43A 109.5 . . ?
H43B C43 H43A 109.5 . . ?
H43C C43 H43A 109.5 . . ?
O20 C44 H44A 107.8 . . ?
O20 C44 H44B 116.3 . . ?
H44A C44 H44B 109.5 . . ?
O20 C44 H44C 104.0 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
O16 Cr1 O4 97.63(10) . . ?
O16 Cr1 O12 92.79(10) . . ?
O4 Cr1 O12 167.30(10) . . ?
O16 Cr1 N1 174.97(11) . . ?
O4 Cr1 N1 85.74(12) . . ?
O12 Cr1 N1 83.42(12) . . ?
O16 Cr1 O14 92.42(9) . . ?
O4 Cr1 O14 91.94(10) . . ?
O12 Cr1 O14 94.89(10) . . ?
N1 Cr1 O14 91.20(11) . . ?
O16 Cr1 N2 99.58(11) . . ?
O4 Cr1 N2 84.79(11) . . ?
O12 Cr1 N2 86.33(10) . . ?
N1 Cr1 N2 76.94(12) . . ?
O14 Cr1 N2 167.88(11) . . ?
O15 Cr2 O2 98.41(11) . . ?
O15 Cr2 O9 93.24(11) . . ?
O2 Cr2 O9 166.73(10) . . ?
O15 Cr2 N4 172.28(12) . . ?
O2 Cr2 N4 85.51(11) . . ?
O9 Cr2 N4 82.20(11) . . ?
O15 Cr2 O7 94.93(11) . . ?
O2 Cr2 O7 93.42(12) . . ?
O9 Cr2 O7 91.87(11) . . ?
N4 Cr2 O7 91.45(12) . . ?
O15 Cr2 N3 96.53(10) . . ?
O2 Cr2 N3 85.34(11) . . ?
O9 Cr2 N3 87.06(11) . . ?
N4 Cr2 N3 77.09(11) . . ?
O7 Cr2 N3 168.53(11) . . ?
O15 Cr3 O6 168.54(10) . . ?
O15 Cr3 O16 81.35(9) . . ?
O6 Cr3 O16 90.90(10) . . ?
O15 Cr3 O10 99.49(10) . . ?
O6 Cr3 O10 88.26(11) . . ?
O16 Cr3 O10 179.16(10) . . ?
O15 Cr3 O8 93.32(10) . . ?
O6 Cr3 O8 95.80(10) . . ?
O16 Cr3 O8 95.25(10) . . ?
O10 Cr3 O8 84.74(12) . . ?
O15 Cr3 N6 90.95(10) . . ?
O6 Cr3 N6 81.55(10) . . ?
O16 Cr3 N6 96.83(11) . . ?
O10 Cr3 N6 83.15(12) . . ?
O8 Cr3 N6 167.67(11) . . ?
O15 Cr3 Cr4 41.84(7) . . ?
O6 Cr3 Cr4 130.09(8) . . ?
O16 Cr3 Cr4 39.53(6) . . ?
O10 Cr3 Cr4 141.31(8) . . ?
O8 Cr3 Cr4 94.64(7) . . ?
N6 Cr3 Cr4 96.25(8) . . ?
O16 Cr4 O1 171.08(10) . . ?
O16 Cr4 O15 80.21(9) . . ?
O1 Cr4 O15 93.08(10) . . ?
O16 Cr4 O11 98.37(10) . . ?
O1 Cr4 O11 88.20(11) . . ?
O15 Cr4 O11 178.08(10) . . ?
O16 Cr4 O13 92.86(10) . . ?
O1 Cr4 O13 93.38(11) . . ?
O15 Cr4 O13 93.12(10) . . ?
O11 Cr4 O13 88.23(11) . . ?
O16 Cr4 N5 91.25(11) . . ?
O1 Cr4 N5 83.51(11) . . ?
O15 Cr4 N5 95.55(11) . . ?
O11 Cr4 N5 83.17(12) . . ?
O13 Cr4 N5 170.93(11) . . ?
O16 Cr4 Cr3 40.31(7) . . ?
O1 Cr4 Cr3 132.57(8) . . ?
O15 Cr4 Cr3 39.92(7) . . ?
O11 Cr4 Cr3 138.61(8) . . ?
O13 Cr4 Cr3 94.93(8) . . ?
N5 Cr4 Cr3 93.44(8) . . ?
C1 N1 C5 118.2(3) . . ?
C1 N1 Cr1 125.9(3) . . ?
C5 N1 Cr1 115.8(2) . . ?
C6 N2 C12 118.1(3) . . ?
C6 N2 Cr1 111.7(2) . . ?
C12 N2 Cr1 130.2(3) . . ?
C13 N3 C24 116.6(3) . . ?
C13 N3 Cr2 131.4(2) . . ?
C24 N3 Cr2 111.9(2) . . ?
C23 N4 C22 117.7(3) . . ?
C23 N4 Cr2 117.1(2) . . ?
C22 N4 Cr2 125.1(3) . . ?
C29 N5 C25 116.5(3) . . ?
C29 N5 Cr4 127.6(3) . . ?
C25 N5 Cr4 115.5(2) . . ?
C38 N6 C34 116.9(3) . . ?
C38 N6 Cr3 127.9(3) . . ?
C34 N6 Cr3 113.3(2) . . ?
P2 O1 Cr4 116.36(13) . . ?
P2 O2 Cr2 130.47(16) . . ?
P1 O4 Cr1 130.53(14) . . ?
P1 O6 Cr3 118.72(14) . . ?
C41 O7 Cr2 133.4(3) . . ?
C41 O8 Cr3 128.3(2) . . ?
C39 O9 Cr2 127.1(2) . . ?
C39 O10 Cr3 130.7(3) . . ?
C31 O11 Cr4 126.2(3) . . ?
C31 O12 Cr1 126.5(3) . . ?
C32 O13 Cr4 126.0(3) . . ?
C32 O14 Cr1 130.2(2) . . ?
Cr2 O15 Cr3 120.18(11) . . ?
Cr2 O15 Cr4 131.94(13) . . ?
Cr3 O15 Cr4 98.24(10) . . ?
Cr1 O16 Cr4 120.39(11) . . ?
Cr1 O16 Cr3 132.61(12) . . ?
Cr4 O16 Cr3 100.16(10) . . ?
C44 O20 H20A 113.8 . . ?
C43 O21 H21B 110.7 . . ?
H22A O22 H22B 109.5 . . ?
H23C O23 H23D 108.9 . . ?
H24B O24 H24C 109.5 . . ?
O5 P1 O6 115.82(15) . . ?
O5 P1 O4 114.05(15) . . ?
O6 P1 O4 109.62(13) . . ?
O5 P1 C34 110.69(18) . . ?
O6 P1 C34 101.47(17) . . ?
O4 P1 C34 103.79(17) . . ?
O3 P2 O2 113.30(17) . . ?
O3 P2 O1 115.02(16) . . ?
O2 P2 O1 112.20(15) . . ?
O3 P2 C25 109.91(18) . . ?
O2 P2 C25 103.19(15) . . ?
O1 P2 C25 101.88(15) . . ?
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
C1 N1 1.299(5) . ?
C1 C2 1.393(6) . ?
C1 H1 0.9300 . ?
C2 C3 1.379(6) . ?
C2 H2 0.9300 . ?
C3 C4 1.366(6) . ?
C3 H3 0.9300 . ?
C4 C5 1.414(5) . ?
C4 C7 1.423(6) . ?
C5 N1 1.363(5) . ?
C5 C6 1.417(5) . ?
C6 N2 1.337(5) . ?
C6 C9 1.429(5) . ?
C7 C8 1.341(6) . ?
C7 H7 0.9300 . ?
C8 C9 1.427(6) . ?
C8 H8 0.9300 . ?
C9 C10 1.371(6) . ?
C10 C11 1.325(6) . ?
C10 H10 0.9300 . ?
C11 C12 1.406(6) . ?
C11 H11 0.9300 . ?
C12 N2 1.342(5) . ?
C12 H12 0.9300 . ?
C13 N3 1.289(5) . ?
C13 C14 1.385(5) . ?
C13 H13 0.9300 . ?
C14 C15 1.390(6) . ?
C14 H14 0.9300 . ?
C15 C16 1.348(6) . ?
C15 H15 0.9300 . ?
C16 C24 1.399(6) . ?
C16 C17 1.422(6) . ?
C17 C18 1.327(6) . ?
C17 H17 0.9300 . ?
C18 C19 1.420(6) . ?
C18 H18 0.9300 . ?
C19 C23 1.351(6) . ?
C19 C20 1.381(6) . ?
C20 C21 1.343(7) . ?
C20 H20 0.9300 . ?
C21 C22 1.358(6) . ?
C21 H21 0.9300 . ?
C22 N4 1.357(5) . ?
C22 H22 0.9300 . ?
C23 N4 1.345(5) . ?
C23 C24 1.446(5) . ?
C24 N3 1.374(5) . ?
C25 C26 1.343(5) . ?
C25 N5 1.366(5) . ?
C25 P2 1.850(4) . ?
C26 C27 1.383(6) . ?
C26 H26 0.9300 . ?
C27 C28 1.423(6) . ?
C27 H27 0.9300 . ?
C28 C29 1.327(5) . ?
C28 H28 0.9300 . ?
C29 N5 1.344(5) . ?
C29 H29 0.9300 . ?
C30 C31 1.518(6) . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 O11 1.249(5) . ?
C31 O12 1.271(5) . ?
C32 O13 1.228(5) . ?
C32 O14 1.253(5) . ?
C32 C33 1.512(5) . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 N6 1.328(5) . ?
C34 C35 1.389(6) . ?
C34 P1 1.831(4) . ?
C35 C36 1.383(6) . ?
C35 H35 0.9300 . ?
C36 C37 1.375(7) . ?
C36 H36 0.9300 . ?
C37 C38 1.348(6) . ?
C37 H37 0.9300 . ?
C38 N6 1.325(5) . ?
C38 H38 0.9300 . ?
C39 O10 1.220(5) . ?
C39 O9 1.281(5) . ?
C39 C40 1.469(6) . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C41 O7 1.265(5) . ?
C41 O8 1.276(5) . ?
C41 C42 1.472(5) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 O21 1.250(5) . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C43 H43A 0.9600 . ?
C44 O20 1.201(5) . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9601 . ?
Cr1 O16 1.854(2) . ?
Cr1 O4 1.936(3) . ?
Cr1 O12 1.995(2) . ?
Cr1 N1 2.056(3) . ?
Cr1 O14 2.105(2) . ?
Cr1 N2 2.236(3) . ?
Cr2 O15 1.842(2) . ?
Cr2 O2 1.979(3) . ?
Cr2 O9 2.012(2) . ?
Cr2 N4 2.069(3) . ?
Cr2 O7 2.073(3) . ?
Cr2 N3 2.216(3) . ?
Cr3 O15 1.896(2) . ?
Cr3 O6 1.918(2) . ?
Cr3 O16 1.921(2) . ?
Cr3 O10 1.977(3) . ?
Cr3 O8 2.100(2) . ?
Cr3 N6 2.269(3) . ?
Cr3 Cr4 2.9235(9) . ?
Cr4 O16 1.890(2) . ?
Cr4 O1 1.930(2) . ?
Cr4 O15 1.971(2) . ?
Cr4 O11 2.032(3) . ?
Cr4 O13 2.041(3) . ?
Cr4 N5 2.168(3) . ?
O1 P2 1.538(3) . ?
O2 P2 1.510(3) . ?
O3 P2 1.469(3) . ?
O4 P1 1.530(3) . ?
O5 P1 1.487(3) . ?
O6 P1 1.522(2) . ?
O20 H20A 0.8501 . ?
O21 H21B 0.8500 . ?
O22 H22A 0.8500 . ?
O22 H22B 0.8501 . ?
O23 H23C 0.8499 . ?
O23 H23D 0.8500 . ?
O24 H24B 0.8500 . ?
O24 H24C 0.8501 . ?
