#------------------------------------------------------------------------------
#$Date: 2016-02-13 14:50:18 +0200 (Sat, 13 Feb 2016) $
#$Revision: 176428 $
#$URL: svn://www.crystallography.net/cod/cif/4/34/29/4342917.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_4342917
loop_
_publ_author_name
'Benmansour, Samia'
'Vallés-García, Cristina'
'Gómez-Claramunt, Patricia'
'Mínguez Espallargas, Guillermo'
'Gómez-García, Carlos J'
_publ_section_title
;
 2D and 3D Anilato-Based Heterometallic M(I)M(III) Lattices: The Missing
 Link.
;
_journal_issue                   11
_journal_name_full               'Inorganic chemistry'
_journal_page_first              5410
_journal_page_last               5418
_journal_paper_doi               10.1021/acs.inorgchem.5b00451
_journal_volume                  54
_journal_year                    2015
_chemical_formula_sum            'C44 H60 Br6 Cr Na O12 P2'
_chemical_formula_weight         1397.31
_chemical_name_systematic
; 
 ? 
;
_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'
_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                 104.868(4)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   9.8809(4)
_cell_length_b                   23.8659(8)
_cell_length_c                   12.4131(4)
_cell_measurement_reflns_used    11387
_cell_measurement_temperature    120(2)
_cell_measurement_theta_max      24.9719
_cell_measurement_theta_min      3.0662
_cell_volume                     2829.21(18)
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_diffrn_ambient_temperature      120(2)
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type
'SuperNova, Single source at offset), Sapphire3'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_source         'SuperNova (Mo) X-ray Source'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0412
_diffrn_reflns_av_sigmaI/netI    0.0416
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            35207
_diffrn_reflns_theta_full        25.00
_diffrn_reflns_theta_max         25.03
_diffrn_reflns_theta_min         3.07
_exptl_absorpt_coefficient_mu    4.556
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.84452
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro, Agilent Technologies,
Version 1.171.35.19 (release 27-10-2011 CrysAlis171 .NET)
(compiled Oct 27 2011,15:02:11)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            red
_exptl_crystal_density_diffrn    1.640
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       rhombic
_exptl_crystal_F_000             1390
_exptl_crystal_size_max          0.16
_exptl_crystal_size_mid          0.12
_exptl_crystal_size_min          0.10
_refine_diff_density_max         1.104
_refine_diff_density_min         -1.140
_refine_diff_density_rms         0.072
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.456(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     604
_refine_ls_number_reflns         9979
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.044
_refine_ls_R_factor_all          0.0366
_refine_ls_R_factor_gt           0.0326
_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)+(0.0328P)²+1.8288P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0732
_refine_ls_wR_factor_ref         0.0758
_reflns_number_gt                9329
_reflns_number_total             9979
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            ic5b00451_si_002.cif
_cod_data_source_block           cv22oa
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/usr/data/users/saulius/crontab/automatic-downloads/rss-feeds/ACS/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 3271 2015-04-21 07:52:19Z andrius 

 Adding full bibliography for 4342914--4342917.cif.
;
_cod_original_cell_volume        2829.21(17)
_cod_original_sg_symbol_H-M      P21
_cod_database_code               4342917
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
Cr1 Cr -0.23034(7) 0.22184(3) 0.67540(5) 0.01928(15) Uani 1 1 d .
Na1 Na 0.26382(18) 0.04527(7) 1.17792(13) 0.0226(4) Uani 1 1 d .
C1 C 0.0701(5) 0.11079(18) 0.8361(4) 0.0222(10) Uani 1 1 d .
Br1 Br 0.13551(6) 0.06873(2) 0.73056(4) 0.03698(13) Uani 1 1 d .
C2 C -0.0258(4) 0.15236(17) 0.7998(4) 0.0183(9) Uani 1 1 d .
O2 O -0.0774(3) 0.16628(13) 0.6977(2) 0.0223(7) Uani 1 1 d .
C3 C -0.0810(4) 0.18568(17) 0.8833(4) 0.0184(9) Uani 1 1 d .
O3 O -0.1817(3) 0.21947(12) 0.8395(2) 0.0210(6) Uani 1 1 d .
C4 C -0.0240(4) 0.17829(18) 0.9953(4) 0.0207(9) Uani 1 1 d .
Br4 Br -0.08636(5) 0.22320(2) 1.09780(4) 0.03657(13) Uani 1 1 d .
C5 C 0.0728(5) 0.13475(19) 1.0371(4) 0.0222(10) Uani 1 1 d D
O5 O 0.1182(4) 0.12261(14) 1.1355(3) 0.0304(8) Uani 1 1 d .
C6 C 0.1246(4) 0.09834(17) 0.9505(3) 0.0179(9) Uani 1 1 d D
O6 O 0.2097(3) 0.06134(13) 0.9879(2) 0.0271(7) Uani 1 1 d .
C11 C -0.3911(4) 0.37216(18) 0.7349(4) 0.0237(10) Uani 1 1 d .
Br11 Br -0.58602(5) 0.36553(2) 0.72012(5) 0.03889(14) Uani 1 1 d .
C12 C -0.3202(4) 0.32739(18) 0.7078(4) 0.0194(9) Uani 1 1 d .
O12 O -0.3733(3) 0.27906(12) 0.6712(3) 0.0232(7) Uani 1 1 d .
C13 C -0.1630(4) 0.33188(18) 0.7190(4) 0.0200(10) Uani 1 1 d .
O13 O -0.1079(3) 0.28758(12) 0.6875(2) 0.0220(7) Uani 1 1 d .
C14 C -0.0939(4) 0.37956(18) 0.7609(4) 0.0213(10) Uani 1 1 d .
Br14 Br 0.10304(5) 0.38380(2) 0.78093(5) 0.03535(13) Uani 1 1 d .
C15 C -0.1629(5) 0.42690(18) 0.7910(4) 0.0235(10) Uani 1 1 d .
O15 O -0.1063(3) 0.47161(13) 0.8255(3) 0.0293(8) Uani 1 1 d .
C16 C -0.3236(5) 0.42170(18) 0.7805(4) 0.0233(10) Uani 1 1 d .
O16 O -0.3805(3) 0.46113(13) 0.8142(3) 0.0282(8) Uani 1 1 d .
C21 C -0.5007(5) 0.09915(19) 0.5204(4) 0.0228(10) Uani 1 1 d .
Br21 Br -0.56318(6) 0.05669(2) 0.62699(4) 0.04330(15) Uani 1 1 d .
C22 C -0.4120(4) 0.14304(17) 0.5544(4) 0.0182(9) Uani 1 1 d .
O22 O -0.3660(3) 0.15967(13) 0.6561(2) 0.0227(7) Uani 1 1 d .
C23 C -0.3609(4) 0.17719(18) 0.4696(4) 0.0203(9) Uani 1 1 d .
O23 O -0.2731(3) 0.21613(12) 0.5121(2) 0.0221(7) Uani 1 1 d .
C24 C -0.4078(5) 0.16468(19) 0.3582(4) 0.0237(10) Uani 1 1 d .
Br24 Br -0.34428(6) 0.20596(2) 0.25148(4) 0.04153(14) Uani 1 1 d .
C25 C -0.5038(5) 0.12045(18) 0.3187(4) 0.0215(10) Uani 1 1 d .
O25 O -0.5486(3) 0.10724(14) 0.2214(3) 0.0313(8) Uani 1 1 d .
C26 C -0.5565(5) 0.08539(18) 0.4064(4) 0.0214(10) Uani 1 1 d .
O26 O -0.6449(3) 0.04945(13) 0.3704(2) 0.0292(8) Uani 1 1 d .
P1 P 0.15986(13) 0.23272(6) 0.47941(10) 0.0284(3) Uani 1 1 d .
C101 C 0.1927(5) 0.2269(2) 0.6261(4) 0.0382(12) Uani 1 1 d .
H10A H 0.1994 0.2644 0.6591 0.057 Uiso 1 1 calc R
H10B H 0.2809 0.2068 0.6556 0.057 Uiso 1 1 calc R
H10C H 0.1159 0.2063 0.6447 0.057 Uiso 1 1 calc R
C111 C 0.1380(6) 0.1633(2) 0.4197(4) 0.0355(12) Uani 1 1 d .
H11A H 0.1334 0.1660 0.3392 0.053 Uiso 1 1 calc R
H11B H 0.2210 0.1404 0.4553 0.053 Uiso 1 1 calc R
C112 C 0.0055(6) 0.1334(2) 0.4337(4) 0.0357(13) Uani 1 1 d .
H11C H 0.0020 0.1361 0.5125 0.054 Uiso 1 1 calc R
H11D H -0.0783 0.1526 0.3875 0.054 Uiso 1 1 calc R
C113 C 0.0017(6) 0.0713(2) 0.3997(5) 0.0451(14) Uani 1 1 d .
H11E H 0.0004 0.0686 0.3199 0.068 Uiso 1 1 calc R
H11F H 0.0874 0.0524 0.4435 0.068 Uiso 1 1 calc R
C114 C -0.1245(7) 0.0423(2) 0.4189(5) 0.0542(17) Uani 1 1 d .
H11G H -0.1193 0.0421 0.4988 0.081 Uiso 1 1 calc R
H11H H -0.1273 0.0036 0.3919 0.081 Uiso 1 1 calc R
H11I H -0.2093 0.0621 0.3787 0.081 Uiso 1 1 calc R
C121 C 0.0037(5) 0.2721(2) 0.4235(4) 0.0304(11) Uani 1 1 d .
H12A H -0.0185 0.2698 0.3412 0.046 Uiso 1 1 calc R
H12B H -0.0740 0.2539 0.4472 0.046 Uiso 1 1 calc R
C122 C 0.0072(5) 0.3335(2) 0.4561(4) 0.0316(12) Uani 1 1 d .
H12C H 0.0384 0.3368 0.5383 0.047 Uiso 1 1 calc R
H12D H 0.0762 0.3534 0.4245 0.047 Uiso 1 1 calc R
C123 C -0.1346(6) 0.3613(2) 0.4151(5) 0.0470(14) Uani 1 1 d .
H12E H -0.2029 0.3415 0.4475 0.071 Uiso 1 1 calc R
H12F H -0.1662 0.3573 0.3331 0.071 Uiso 1 1 calc R
C124 C -0.1334(7) 0.4228(2) 0.4451(6) 0.0539(17) Uani 1 1 d .
H12G H -0.0956 0.4273 0.5257 0.081 Uiso 1 1 calc R
H12H H -0.2292 0.4375 0.4231 0.081 Uiso 1 1 calc R
H12I H -0.0748 0.4434 0.4059 0.081 Uiso 1 1 calc R
C131 C 0.3097(6) 0.2677(3) 0.4518(5) 0.0459(15) Uani 1 1 d .
H13A H 0.3251 0.3032 0.4943 0.069 Uiso 1 1 calc R
H13B H 0.3933 0.2439 0.4804 0.069 Uiso 1 1 calc R
C132 C 0.2984(7) 0.2807(3) 0.3309(5) 0.0623(19) Uani 1 1 d .
H13C H 0.2090 0.3004 0.2982 0.093 Uiso 1 1 calc R
H13D H 0.2986 0.2453 0.2892 0.093 Uiso 1 1 calc R
C133 C 0.4236(9) 0.3182(4) 0.3203(8) 0.085(3) Uani 1 1 d .
H13E H 0.5119 0.2978 0.3528 0.128 Uiso 1 1 calc R
H13F H 0.4172 0.3240 0.2402 0.128 Uiso 1 1 calc R
C134 C 0.4318(9) 0.3765(3) 0.3778(8) 0.092(3) Uani 1 1 d .
H13G H 0.3409 0.3954 0.3534 0.137 Uiso 1 1 calc R
H13H H 0.5038 0.3994 0.3574 0.137 Uiso 1 1 calc R
H13I H 0.4557 0.3716 0.4589 0.137 Uiso 1 1 calc R
P2 P 0.65602(14) 0.03715(6) 0.98450(12) 0.0323(3) Uani 1 1 d .
C201 C 0.6866(7) 0.0380(3) 1.1326(5) 0.0486(15) Uani 1 1 d .
H20A H 0.7816 0.0516 1.1663 0.073 Uiso 1 1 calc R
H20B H 0.6762 0.0000 1.1593 0.073 Uiso 1 1 calc R
H20C H 0.6186 0.0628 1.1535 0.073 Uiso 1 1 calc R
C211 C 0.4983(6) -0.0026(2) 0.9250(5) 0.0346(12) Uani 1 1 d .
H21A H 0.4194 0.0152 0.9479 0.052 Uiso 1 1 calc R
H21B H 0.4776 -0.0002 0.8428 0.052 Uiso 1 1 calc R
C212 C 0.5051(6) -0.0647(2) 0.9585(5) 0.0350(12) Uani 1 1 d .
H21C H 0.5797 -0.0836 0.9321 0.052 Uiso 1 1 calc R
H21D H 0.5283 -0.0678 1.0408 0.052 Uiso 1 1 calc R
C213 C 0.3656(7) -0.0931(2) 0.9083(6) 0.0506(16) Uani 1 1 d .
H21E H 0.3430 -0.0896 0.8261 0.076 Uiso 1 1 calc R
H21F H 0.2913 -0.0736 0.9342 0.076 Uiso 1 1 calc R
C214 C 0.3656(8) -0.1549(3) 0.9392(6) 0.0641(19) Uani 1 1 d .
H21G H 0.4411 -0.1743 0.9161 0.096 Uiso 1 1 calc R
H21H H 0.2755 -0.1717 0.9013 0.096 Uiso 1 1 calc R
H21I H 0.3805 -0.1585 1.0200 0.096 Uiso 1 1 calc R
C221 C 0.8069(6) 0.0036(3) 0.9567(6) 0.0594(19) Uani 1 1 d .
H22A H 0.8886 0.0283 0.9859 0.089 Uiso 1 1 calc R
H22B H 0.8240 -0.0315 1.0007 0.089 Uiso 1 1 calc R
C222 C 0.8040(8) -0.0101(3) 0.8439(6) 0.0651(19) Uani 1 1 d .
H22C H 0.8038 0.0249 0.8011 0.098 Uiso 1 1 calc R
H22D H 0.7164 -0.0306 0.8097 0.098 Uiso 1 1 calc R
C223 C 0.9324(8) -0.0470(3) 0.8354(7) 0.070(2) Uani 1 1 d .
H22E H 0.9314 -0.0497 0.7556 0.105 Uiso 1 1 calc R
H22F H 1.0186 -0.0264 0.8732 0.105 Uiso 1 1 calc R
C224 C 0.9442(10) -0.1050(4) 0.8818(7) 0.094(3) Uani 1 1 d .
H22G H 0.9637 -0.1033 0.9632 0.141 Uiso 1 1 calc R
H22H H 1.0205 -0.1248 0.8608 0.141 Uiso 1 1 calc R
H22I H 0.8560 -0.1251 0.8519 0.141 Uiso 1 1 calc R
C231 C 0.6321(5) 0.1077(2) 0.9318(4) 0.0313(12) Uani 1 1 d .
H23A H 0.7141 0.1303 0.9706 0.047 Uiso 1 1 calc R
H23B H 0.6299 0.1070 0.8516 0.047 Uiso 1 1 calc R
C232 C 0.5006(5) 0.1363(2) 0.9451(4) 0.0309(12) Uani 1 1 d .
H23C H 0.4179 0.1167 0.8984 0.046 Uiso 1 1 calc R
H23D H 0.4967 0.1331 1.0238 0.046 Uiso 1 1 calc R
C233 C 0.4931(6) 0.1975(2) 0.9128(4) 0.0389(13) Uani 1 1 d .
H23E H 0.4926 0.2008 0.8332 0.058 Uiso 1 1 calc R
H23F H 0.5776 0.2170 0.9573 0.058 Uiso 1 1 calc R
C234 C 0.3627(6) 0.2262(2) 0.9317(5) 0.0475(15) Uani 1 1 d .
H23G H 0.2787 0.2068 0.8886 0.071 Uiso 1 1 calc R
H23H H 0.3604 0.2653 0.9073 0.071 Uiso 1 1 calc R
H23I H 0.3653 0.2249 1.0111 0.071 Uiso 1 1 calc R
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'
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'
Cr Cr 0.3209 0.6236 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Br Br -0.2901 2.4595 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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
O12 Cr1 O13 82.57(12) . .
O12 Cr1 O23 93.33(13) . .
O13 Cr1 O23 95.71(12) . .
O12 Cr1 O3 91.77(12) . .
O13 Cr1 O3 87.81(12) . .
O23 Cr1 O3 174.15(13) . .
O12 Cr1 O22 93.35(12) . .
O13 Cr1 O22 175.28(13) . .
O23 Cr1 O22 82.13(12) . .
O3 Cr1 O22 94.70(12) . .
O12 Cr1 O2 173.49(13) . .
O13 Cr1 O2 95.24(12) . .
O23 Cr1 O2 92.99(12) . .
O3 Cr1 O2 82.01(12) . .
O22 Cr1 O2 89.08(13) . .
O16 Na1 O6 99.78(13) 2_547 .
O16 Na1 O5 168.11(14) 2_547 .
O6 Na1 O5 70.63(12) . .
O16 Na1 O25 100.62(13) 2_547 1_656
O6 Na1 O25 95.35(13) . 1_656
O5 Na1 O25 87.56(14) . 1_656
O16 Na1 O26 86.33(13) 2_547 1_656
O6 Na1 O26 165.08(13) . 1_656
O5 Na1 O26 104.69(13) . 1_656
O25 Na1 O26 70.05(12) 1_656 1_656
O16 Na1 O15 70.70(12) 2_547 2_547
O6 Na1 O15 97.31(13) . 2_547
O5 Na1 O15 102.89(13) . 2_547
O25 Na1 O15 165.71(14) 1_656 2_547
O26 Na1 O15 97.56(13) 1_656 2_547
O16 Na1 C16 21.58(11) 2_547 2_547
O6 Na1 C16 108.63(13) . 2_547
O5 Na1 C16 153.91(14) . 2_547
O25 Na1 C16 118.14(14) 1_656 2_547
O26 Na1 C16 81.92(13) 1_656 2_547
O15 Na1 C16 51.02(12) 2_547 2_547
O16 Na1 C15 50.54(12) 2_547 2_547
O6 Na1 C15 106.54(13) . 2_547
O5 Na1 C15 124.21(14) . 2_547
O25 Na1 C15 145.73(14) 1_656 2_547
O26 Na1 C15 87.88(13) 1_656 2_547
O15 Na1 C15 21.62(11) 2_547 2_547
C16 Na1 C15 29.81(12) 2_547 2_547
O16 Na1 C6 119.89(13) 2_547 .
O6 Na1 C6 20.67(10) . .
O5 Na1 C6 50.07(11) . .
O25 Na1 C6 95.34(12) 1_656 .
O26 Na1 C6 152.56(13) 1_656 .
O15 Na1 C6 98.84(12) 2_547 .
C16 Na1 C6 125.40(13) 2_547 .
C15 Na1 C6 114.40(12) 2_547 .
O16 Na1 C5 148.77(13) 2_547 .
O6 Na1 C5 50.09(11) . .
O5 Na1 C5 20.61(11) . .
O25 Na1 C5 91.52(13) 1_656 .
O26 Na1 C5 124.90(13) 1_656 .
O15 Na1 C5 101.69(13) 2_547 .
C16 Na1 C5 146.82(13) 2_547 .
C15 Na1 C5 122.74(13) 2_547 .
C6 Na1 C5 29.48(10) . .
O16 Na1 C25 101.05(13) 2_547 1_656
O6 Na1 C25 115.19(13) . 1_656
O5 Na1 C25 89.65(13) . 1_656
O25 Na1 C25 20.52(11) 1_656 1_656
O26 Na1 C25 49.99(12) 1_656 1_656
O15 Na1 C25 147.48(13) 2_547 1_656
C16 Na1 C25 112.74(13) 2_547 1_656
C15 Na1 C25 133.43(13) 2_547 1_656
C6 Na1 C25 111.92(12) . 1_656
C5 Na1 C25 100.21(12) . 1_656
O16 Na1 C26 93.89(13) 2_547 1_656
O6 Na1 C26 144.45(13) . 1_656
O5 Na1 C26 97.99(13) . 1_656
O25 Na1 C26 49.67(12) 1_656 1_656
O26 Na1 C26 20.65(11) 1_656 1_656
O15 Na1 C26 118.20(13) 2_547 1_656
C16 Na1 C26 96.00(13) 2_547 1_656
C15 Na1 C26 107.48(13) 2_547 1_656
C6 Na1 C26 137.00(12) . 1_656
C5 Na1 C26 115.52(12) . 1_656
C25 Na1 C26 29.40(11) 1_656 1_656
C2 C1 C6 122.5(4) . .
C2 C1 Br1 119.3(3) . .
C6 C1 Br1 118.3(3) . .
O2 C2 C1 125.5(4) . .
O2 C2 C3 114.7(4) . .
C1 C2 C3 119.8(4) . .
C2 O2 Cr1 114.1(3) . .
O3 C3 C4 125.5(4) . .
O3 C3 C2 114.5(4) . .
C4 C3 C2 120.0(4) . .
C3 O3 Cr1 114.3(3) . .
C3 C4 C5 121.9(4) . .
C3 C4 Br4 119.4(3) . .
C5 C4 Br4 118.4(3) . .
O5 C5 C4 125.4(4) . .
O5 C5 C6 116.9(4) . .
C4 C5 C6 117.6(4) . .
O5 C5 Na1 41.8(2) . .
C4 C5 Na1 166.9(3) . .
C6 C5 Na1 75.2(2) . .
C5 O5 Na1 117.6(3) . .
O6 C6 C1 125.4(4) . .
O6 C6 C5 116.9(4) . .
C1 C6 C5 117.7(4) . .
O6 C6 Na1 41.8(2) . .
C1 C6 Na1 166.5(3) . .
C5 C6 Na1 75.3(2) . .
C6 O6 Na1 117.5(3) . .
C12 C11 C16 122.5(4) . .
C12 C11 Br11 118.9(3) . .
C16 C11 Br11 118.4(3) . .
O12 C12 C11 126.4(4) . .
O12 C12 C13 113.8(4) . .
C11 C12 C13 119.8(4) . .
C12 O12 Cr1 112.7(3) . .
O13 C13 C14 126.2(4) . .
O13 C13 C12 114.3(4) . .
C14 C13 C12 119.5(4) . .
C13 O13 Cr1 112.1(3) . .
C13 C14 C15 122.6(4) . .
C13 C14 Br14 119.4(3) . .
C15 C14 Br14 117.9(3) . .
O15 C15 C14 125.2(4) . .
O15 C15 C16 117.3(4) . .
C14 C15 C16 117.4(4) . .
O15 C15 Na1 44.5(2) . 2_557
C14 C15 Na1 164.8(3) . 2_557
C16 C15 Na1 74.1(2) . 2_557
C15 O15 Na1 113.8(3) . 2_557
O16 C16 C11 125.0(4) . .
O16 C16 C15 117.1(4) . .
C11 C16 C15 117.9(4) . .
O16 C16 Na1 43.8(2) . 2_557
C11 C16 Na1 160.3(3) . 2_557
C15 C16 Na1 76.1(2) . 2_557
C16 O16 Na1 114.6(3) . 2_557
C22 C21 C26 122.8(4) . .
C22 C21 Br21 119.7(3) . .
C26 C21 Br21 117.4(3) . .
O22 C22 C21 125.3(4) . .
O22 C22 C23 114.7(4) . .
C21 C22 C23 120.0(4) . .
C22 O22 Cr1 114.1(3) . .
O23 C23 C24 126.0(4) . .
O23 C23 C22 114.3(4) . .
C24 C23 C22 119.7(4) . .
C23 O23 Cr1 114.6(3) . .
C23 C24 C25 122.2(4) . .
C23 C24 Br24 120.4(3) . .
C25 C24 Br24 117.4(3) . .
O25 C25 C24 125.2(4) . .
O25 C25 C26 116.8(4) . .
C24 C25 C26 118.0(4) . .
O25 C25 Na1 42.0(2) . 1_454
C24 C25 Na1 164.6(3) . 1_454
C26 C25 Na1 75.6(2) . 1_454
C25 O25 Na1 117.5(3) . 1_454
O26 C26 C21 125.8(4) . .
O26 C26 C25 117.0(4) . .
C21 C26 C25 117.2(4) . .
O26 C26 Na1 42.1(2) . 1_454
C21 C26 Na1 166.5(3) . 1_454
C25 C26 Na1 75.0(2) . 1_454
C26 O26 Na1 117.2(3) . 1_454
C101 P1 C121 110.6(2) . .
C101 P1 C111 108.7(3) . .
C121 P1 C111 108.8(2) . .
C101 P1 C131 106.8(3) . .
C121 P1 C131 110.6(3) . .
C111 P1 C131 111.3(3) . .
P1 C101 H10A 109.5 . .
P1 C101 H10B 109.5 . .
H10A C101 H10B 109.5 . .
P1 C101 H10C 109.5 . .
H10A C101 H10C 109.5 . .
H10B C101 H10C 109.5 . .
C112 C111 P1 113.3(3) . .
C112 C111 H11A 108.9 . .
P1 C111 H11A 108.9 . .
C112 C111 H11B 108.9 . .
P1 C111 H11B 108.9 . .
H11A C111 H11B 107.7 . .
C113 C112 C111 112.2(4) . .
C113 C112 H11C 109.2 . .
C111 C112 H11C 109.2 . .
C113 C112 H11D 109.2 . .
C111 C112 H11D 109.2 . .
H11C C112 H11D 107.9 . .
C114 C113 C112 111.4(5) . .
C114 C113 H11E 109.3 . .
C112 C113 H11E 109.3 . .
C114 C113 H11F 109.3 . .
C112 C113 H11F 109.3 . .
H11E C113 H11F 108.0 . .
C113 C114 H11G 109.5 . .
C113 C114 H11H 109.5 . .
H11G C114 H11H 109.5 . .
C113 C114 H11I 109.5 . .
H11G C114 H11I 109.5 . .
H11H C114 H11I 109.5 . .
C122 C121 P1 116.5(3) . .
C122 C121 H12A 108.2 . .
P1 C121 H12A 108.2 . .
C122 C121 H12B 108.2 . .
P1 C121 H12B 108.2 . .
H12A C121 H12B 107.3 . .
C123 C122 C121 112.1(4) . .
C123 C122 H12C 109.2 . .
C121 C122 H12C 109.2 . .
C123 C122 H12D 109.2 . .
C121 C122 H12D 109.2 . .
H12C C122 H12D 107.9 . .
C122 C123 C124 113.2(5) . .
C122 C123 H12E 108.9 . .
C124 C123 H12E 108.9 . .
C122 C123 H12F 108.9 . .
C124 C123 H12F 108.9 . .
H12E C123 H12F 107.8 . .
C123 C124 H12G 109.5 . .
C123 C124 H12H 109.5 . .
H12G C124 H12H 109.5 . .
C123 C124 H12I 109.5 . .
H12G C124 H12I 109.5 . .
H12H C124 H12I 109.5 . .
C132 C131 P1 115.4(4) . .
C132 C131 H13A 108.4 . .
P1 C131 H13A 108.4 . .
C132 C131 H13B 108.4 . .
P1 C131 H13B 108.4 . .
H13A C131 H13B 107.5 . .
C131 C132 C133 110.1(6) . .
C131 C132 H13C 109.6 . .
C133 C132 H13C 109.6 . .
C131 C132 H13D 109.6 . .
C133 C132 H13D 109.6 . .
H13C C132 H13D 108.2 . .
C134 C133 C132 115.0(6) . .
C134 C133 H13E 108.5 . .
C132 C133 H13E 108.5 . .
C134 C133 H13F 108.5 . .
C132 C133 H13F 108.5 . .
H13E C133 H13F 107.5 . .
C133 C134 H13G 109.5 . .
C133 C134 H13H 109.5 . .
H13G C134 H13H 109.5 . .
C133 C134 H13I 109.5 . .
H13G C134 H13I 109.5 . .
H13H C134 H13I 109.5 . .
C201 P2 C231 109.6(3) . .
C201 P2 C221 105.8(3) . .
C231 P2 C221 112.6(3) . .
C201 P2 C211 109.0(3) . .
C231 P2 C211 108.8(2) . .
C221 P2 C211 110.9(3) . .
P2 C201 H20A 109.5 . .
P2 C201 H20B 109.5 . .
H20A C201 H20B 109.5 . .
P2 C201 H20C 109.5 . .
H20A C201 H20C 109.5 . .
H20B C201 H20C 109.5 . .
C212 C211 P2 114.9(4) . .
C212 C211 H21A 108.5 . .
P2 C211 H21A 108.5 . .
C212 C211 H21B 108.5 . .
P2 C211 H21B 108.5 . .
H21A C211 H21B 107.5 . .
C213 C212 C211 110.3(5) . .
C213 C212 H21C 109.6 . .
C211 C212 H21C 109.6 . .
C213 C212 H21D 109.6 . .
C211 C212 H21D 109.6 . .
H21C C212 H21D 108.1 . .
C212 C213 C214 112.8(5) . .
C212 C213 H21E 109.0 . .
C214 C213 H21E 109.0 . .
C212 C213 H21F 109.0 . .
C214 C213 H21F 109.0 . .
H21E C213 H21F 107.8 . .
C213 C214 H21G 109.5 . .
C213 C214 H21H 109.5 . .
H21G C214 H21H 109.5 . .
C213 C214 H21I 109.5 . .
H21G C214 H21I 109.5 . .
H21H C214 H21I 109.5 . .
C222 C221 P2 118.6(5) . .
C222 C221 H22A 107.7 . .
P2 C221 H22A 107.7 . .
C222 C221 H22B 107.7 . .
P2 C221 H22B 107.7 . .
H22A C221 H22B 107.1 . .
C221 C222 C223 112.4(6) . .
C221 C222 H22C 109.1 . .
C223 C222 H22C 109.1 . .
C221 C222 H22D 109.1 . .
C223 C222 H22D 109.1 . .
H22C C222 H22D 107.9 . .
C224 C223 C222 118.5(7) . .
C224 C223 H22E 107.7 . .
C222 C223 H22E 107.7 . .
C224 C223 H22F 107.7 . .
C222 C223 H22F 107.7 . .
H22E C223 H22F 107.1 . .
C223 C224 H22G 109.5 . .
C223 C224 H22H 109.5 . .
H22G C224 H22H 109.5 . .
C223 C224 H22I 109.5 . .
H22G C224 H22I 109.5 . .
H22H C224 H22I 109.5 . .
C232 C231 P2 114.8(3) . .
C232 C231 H23A 108.6 . .
P2 C231 H23A 108.6 . .
C232 C231 H23B 108.6 . .
P2 C231 H23B 108.6 . .
H23A C231 H23B 107.6 . .
C233 C232 C231 113.1(4) . .
C233 C232 H23C 109.0 . .
C231 C232 H23C 109.0 . .
C233 C232 H23D 109.0 . .
C231 C232 H23D 109.0 . .
H23C C232 H23D 107.8 . .
C232 C233 C234 112.2(5) . .
C232 C233 H23E 109.2 . .
C234 C233 H23E 109.2 . .
C232 C233 H23F 109.2 . .
C234 C233 H23F 109.2 . .
H23E C233 H23F 107.9 . .
C233 C234 H23G 109.5 . .
C233 C234 H23H 109.5 . .
H23G C234 H23H 109.5 . .
C233 C234 H23I 109.5 . .
H23G C234 H23I 109.5 . .
H23H C234 H23I 109.5 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cr1 O12 1.956(3) .
Cr1 O13 1.963(3) .
Cr1 O23 1.966(3) .
Cr1 O3 1.970(3) .
Cr1 O22 1.972(3) .
Cr1 O2 1.976(3) .
Na1 O16 2.305(3) 2_547
Na1 O6 2.313(3) .
Na1 O5 2.316(4) .
Na1 O25 2.324(4) 1_656
Na1 O26 2.329(3) 1_656
Na1 O15 2.341(4) 2_547
Na1 C16 3.026(5) 2_547
Na1 C15 3.053(5) 2_547
Na1 C6 3.078(5) .
Na1 C5 3.080(5) .
Na1 C25 3.080(5) 1_656
Na1 C26 3.087(5) 1_656
C1 C2 1.366(6) .
C1 C6 1.416(6) .
C1 Br1 1.891(4) .
C2 O2 1.283(5) .
C2 C3 1.514(6) .
C3 O3 1.288(5) .
C3 C4 1.371(6) .
C4 C5 1.417(6) .
C4 Br4 1.885(4) .
C5 O5 1.223(5) .
C5 C6 1.567(5) .
C6 O6 1.225(5) .
C11 C12 1.367(6) .
C11 C16 1.404(6) .
C11 Br11 1.894(4) .
C12 O12 1.300(5) .
C12 C13 1.527(6) .
C13 O13 1.295(5) .
C13 C14 1.360(6) .
C14 C15 1.418(6) .
C14 Br14 1.901(4) .
C15 O15 1.230(5) .
C15 C16 1.564(6) .
C15 Na1 3.053(5) 2_557
O15 Na1 2.341(4) 2_557
C16 O16 1.224(5) .
C16 Na1 3.026(5) 2_557
O16 Na1 2.305(3) 2_557
C21 C22 1.362(6) .
C21 C26 1.419(6) .
C21 Br21 1.891(4) .
C22 O22 1.289(5) .
C22 C23 1.517(6) .
C23 O23 1.288(5) .
C23 C24 1.373(6) .
C24 C25 1.419(6) .
C24 Br24 1.884(4) .
C25 O25 1.216(5) .
C25 C26 1.565(6) .
C25 Na1 3.080(5) 1_454
O25 Na1 2.324(4) 1_454
C26 O26 1.224(5) .
C26 Na1 3.087(5) 1_454
O26 Na1 2.329(3) 1_454
P1 C101 1.771(5) .
P1 C121 1.788(5) .
P1 C111 1.805(5) .
P1 C131 1.807(6) .
C101 H10A 0.9800 .
C101 H10B 0.9800 .
C101 H10C 0.9800 .
C111 C112 1.540(8) .
C111 H11A 0.9900 .
C111 H11B 0.9900 .
C112 C113 1.538(7) .
C112 H11C 0.9900 .
C112 H11D 0.9900 .
C113 C114 1.498(9) .
C113 H11E 0.9900 .
C113 H11F 0.9900 .
C114 H11G 0.9800 .
C114 H11H 0.9800 .
C114 H11I 0.9800 .
C121 C122 1.519(6) .
C121 H12A 0.9900 .
C121 H12B 0.9900 .
C122 C123 1.515(7) .
C122 H12C 0.9900 .
C122 H12D 0.9900 .
C123 C124 1.515(8) .
C123 H12E 0.9900 .
C123 H12F 0.9900 .
C124 H12G 0.9800 .
C124 H12H 0.9800 .
C124 H12I 0.9800 .
C131 C132 1.508(8) .
C131 H13A 0.9900 .
C131 H13B 0.9900 .
C132 C133 1.561(10) .
C132 H13C 0.9900 .
C132 H13D 0.9900 .
C133 C134 1.557(11) .
C133 H13E 0.9900 .
C133 H13F 0.9900 .
C134 H13G 0.9800 .
C134 H13H 0.9800 .
C134 H13I 0.9800 .
P2 C201 1.785(6) .
P2 C231 1.799(5) .
P2 C221 1.801(6) .
P2 C211 1.812(5) .
C201 H20A 0.9800 .
C201 H20B 0.9800 .
C201 H20C 0.9800 .
C211 C212 1.536(7) .
C211 H21A 0.9900 .
C211 H21B 0.9900 .
C212 C213 1.519(8) .
C212 H21C 0.9900 .
C212 H21D 0.9900 .
C213 C214 1.525(8) .
C213 H21E 0.9900 .
C213 H21F 0.9900 .
C214 H21G 0.9800 .
C214 H21H 0.9800 .
C214 H21I 0.9800 .
C221 C222 1.432(9) .
C221 H22A 0.9900 .
C221 H22B 0.9900 .
C222 C223 1.569(9) .
C222 H22C 0.9900 .
C222 H22D 0.9900 .
C223 C224 1.494(11) .
C223 H22E 0.9900 .
C223 H22F 0.9900 .
C224 H22G 0.9800 .
C224 H22H 0.9800 .
C224 H22I 0.9800 .
C231 C232 1.514(7) .
C231 H23A 0.9900 .
C231 H23B 0.9900 .
C232 C233 1.512(7) .
C232 H23C 0.9900 .
C232 H23D 0.9900 .
C233 C234 1.530(8) .
C233 H23E 0.9900 .
C233 H23F 0.9900 .
C234 H23G 0.9800 .
C234 H23H 0.9800 .
C234 H23I 0.9800 .
