#------------------------------------------------------------------------------
#$Date: 2024-09-06 02:22:09 +0300 (Fri, 06 Sep 2024) $
#$Revision: 294452 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/13/33/7133334.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_7133334
loop_
_publ_author_name
'Luff, Martin S.'
'Bertermann, Rüdiger'
'Finze, Maik'
'Radius, Udo'
_publ_section_title
;
 The tetracyanoborate anion as a building block for the heterocubane
 cluster cage [Cr₄{B(CN)₄}₄]⁴.
;
_journal_issue                   65
_journal_name_full               'Chemical communications (Cambridge, England)'
_journal_page_first              8621
_journal_page_last               8624
_journal_paper_doi               10.1039/d4cc03022b
_journal_volume                  60
_journal_year                    2024
_chemical_formula_moiety         'C20 H24 B Cr N4 Na O7, C4 H8 O'
_chemical_formula_sum            'C24 H32 B Cr N4 Na O8'
_chemical_formula_weight         590.33
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2024-06-19 deposited with the CCDC.	2024-07-12 downloaded from the CCDC.
;
_cell_angle_alpha                100.325(3)
_cell_angle_beta                 96.817(3)
_cell_angle_gamma                95.944(3)
_cell_formula_units_Z            2
_cell_length_a                   9.8572(4)
_cell_length_b                   12.1418(5)
_cell_length_c                   12.9109(5)
_cell_measurement_reflns_used    9558
_cell_measurement_temperature    568(2)
_cell_measurement_theta_max      76.1590
_cell_measurement_theta_min      3.5490
_cell_volume                     1497.09(11)
_computing_cell_refinement       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_collection       'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_data_reduction        'CrysAlisPro 1.171.40.45a (Rigaku OD, 2019)'
_computing_molecular_graphics    'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_publication_material  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      568(2)
_diffrn_detector_area_resol_mean 10.0000
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'XtaLAB Synergy, Dualflex, HyPix'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0467
_diffrn_reflns_av_unetI/netI     0.0329
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            30860
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        72.000
_diffrn_reflns_theta_max         74.500
_diffrn_reflns_theta_min         3.514
_diffrn_source                   'micro-focus sealed X-ray tube'
_exptl_absorpt_coefficient_mu    3.712
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_correction_T_min  0.473
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.40.49a (Rigaku Oxford Diffraction, 2019)
Numerical absorption correction based on gaussian integration over
			a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.310
_exptl_crystal_description       block
_exptl_crystal_F_000             616
_exptl_crystal_size_max          0.234
_exptl_crystal_size_mid          0.091
_exptl_crystal_size_min          0.063
_refine_diff_density_max         0.787
_refine_diff_density_min         -0.599
_refine_diff_density_rms         0.083
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.065
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     539
_refine_ls_number_reflns         6095
_refine_ls_number_restraints     1704
_refine_ls_restrained_S_all      1.083
_refine_ls_R_factor_all          0.0809
_refine_ls_R_factor_gt           0.0758
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1450P)²+1.2365P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2178
_refine_ls_wR_factor_ref         0.2232
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5522
_reflns_number_total             6095
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d4cc03022b2.cif
_cod_data_source_block           Compound_Na2[5d]
_cod_depositor_comments
'Adding full bibliography for 7133333--7133336.cif.'
_cod_original_cell_volume        1497.08(11)
_cod_database_code               7133334
_shelx_shelxl_version_number     2018/3
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -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_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cr1 Cr 0.21895(5) 0.53369(5) 0.66978(4) 0.0386(2) Uani 1 1 d . . . . .
C1 C 0.5105(3) 0.4392(3) 0.6697(2) 0.0380(7) Uani 1 1 d . . . . .
O1 O 0.1717(3) 0.4897(3) 0.8837(2) 0.0673(9) Uani 1 1 d . . . . .
N1 N 0.4053(3) 0.4702(2) 0.6719(2) 0.0393(6) Uani 1 1 d . . . . .
B1 B 0.6562(4) 0.3946(3) 0.6610(3) 0.0382(7) Uani 1 1 d . . . . .
C2 C 0.7096(3) 0.4239(3) 0.5567(3) 0.0382(7) Uani 1 1 d . . . . .
O2 O -0.0429(3) 0.6398(3) 0.6532(2) 0.0585(7) Uani 1 1 d . . . . .
N2 N 0.7401(3) 0.4391(2) 0.4771(2) 0.0394(6) Uani 1 1 d . . . . .
C3 C 0.7631(3) 0.4478(3) 0.7644(3) 0.0399(7) Uani 1 1 d . . . . .
O3 O 0.3413(3) 0.7649(3) 0.7967(3) 0.0718(9) Uani 1 1 d . . . . .
N3 N 0.8379(3) 0.4844(3) 0.8393(2) 0.0535(8) Uani 1 1 d . . . . .
N4 N 0.6133(4) 0.1654(3) 0.6317(3) 0.0655(10) Uani 1 1 d . . . . .
O4 O 0.0382(3) 0.3069(3) 0.5897(3) 0.0694(8) Uani 1 1 d . . . . .
C4 C 0.6331(4) 0.2603(3) 0.6465(3) 0.0469(8) Uani 1 1 d . . . . .
C8 C 0.1111(4) 0.3890(4) 0.6136(3) 0.0505(9) Uani 1 1 d . . . . .
C7 C 0.3029(4) 0.6785(4) 0.7440(3) 0.0511(9) Uani 1 1 d . . . . .
C6 C 0.0566(4) 0.5978(3) 0.6577(3) 0.0463(8) Uani 1 1 d . . . . .
C5 C 0.1914(3) 0.5061(4) 0.8010(3) 0.0510(9) Uani 1 1 d . . . . .
Na1 Na 0.500000 0.000000 0.500000 0.0643(6) Uani 1 2 d S . P . .
Na2 Na 0.000000 0.500000 1.000000 0.0530(5) Uani 1 2 d S . P . .
O1_1 O -0.028(3) 0.2963(18) 0.974(2) 0.0806(16) Uani 0.271(7) 1 d D U P A 1
C1_1 C -0.130(3) 0.2141(18) 0.9014(14) 0.0856(17) Uani 0.271(7) 1 d D U P A 1
H1A_1 H -0.087568 0.172570 0.844920 0.103 Uiso 0.271(7) 1 calc R U P A 1
H1B_1 H -0.202483 0.250864 0.869959 0.103 Uiso 0.271(7) 1 calc R U P A 1
C2_1 C -0.183(2) 0.1395(18) 0.9676(15) 0.0905(18) Uani 0.271(7) 1 d D U P A 1
H2A_1 H -0.274562 0.154933 0.981532 0.109 Uiso 0.271(7) 1 calc R U P A 1
H2B_1 H -0.188892 0.061345 0.932063 0.109 Uiso 0.271(7) 1 calc R U P A 1
C3_1 C -0.090(2) 0.160(2) 1.0657(15) 0.0875(18) Uani 0.271(7) 1 d D U P A 1
H3A_1 H -0.067193 0.089605 1.084774 0.105 Uiso 0.271(7) 1 calc R U P A 1
H3B_1 H -0.129154 0.202391 1.123394 0.105 Uiso 0.271(7) 1 calc R U P A 1
C4_1 C 0.030(2) 0.225(2) 1.0415(18) 0.0859(16) Uani 0.271(7) 1 d D U P A 1
H4A_1 H 0.087622 0.175772 1.004778 0.103 Uiso 0.271(7) 1 calc R U P A 1
H4B_1 H 0.083333 0.269619 1.105855 0.103 Uiso 0.271(7) 1 calc R U P A 1
O1_11 O -0.0344(12) 0.3101(6) 0.9789(7) 0.0769(13) Uani 0.729(7) 1 d D U P A 2
C1_11 C -0.0536(11) 0.2292(6) 0.8809(6) 0.0845(15) Uani 0.729(7) 1 d D U P A 2
H1A_11 H 0.023755 0.239469 0.842125 0.101 Uiso 0.729(7) 1 calc R U P A 2
H1B_11 H -0.137223 0.237130 0.836429 0.101 Uiso 0.729(7) 1 calc R U P A 2
C2_11 C -0.0634(11) 0.1202(7) 0.9105(6) 0.0942(15) Uani 0.729(7) 1 d D U P A 2
H2A_11 H -0.146742 0.073914 0.872534 0.113 Uiso 0.729(7) 1 calc R U P A 2
H2B_11 H 0.014789 0.082625 0.891354 0.113 Uiso 0.729(7) 1 calc R U P A 2
C3_11 C -0.0656(11) 0.1330(7) 1.0212(6) 0.0921(15) Uani 0.729(7) 1 d D U P A 2
H3A_11 H 0.000021 0.089515 1.051981 0.110 Uiso 0.729(7) 1 calc R U P A 2
H3B_11 H -0.156661 0.106839 1.035419 0.110 Uiso 0.729(7) 1 calc R U P A 2
C4_11 C -0.0292(10) 0.2527(6) 1.0666(6) 0.0779(13) Uani 0.729(7) 1 d D U P A 2
H4A_11 H -0.093894 0.278448 1.113788 0.093 Uiso 0.729(7) 1 calc R U P A 2
H4B_11 H 0.062607 0.266576 1.106707 0.093 Uiso 0.729(7) 1 calc R U P A 2
O1_2 O 0.6929(14) 0.0067(7) 0.4106(11) 0.0940(14) Uani 0.755(10) 1 d D U P B 1
C1_2 C 0.7926(10) 0.1028(7) 0.4243(9) 0.0934(15) Uani 0.755(10) 1 d D U P B 1
H1A_2 H 0.842523 0.119399 0.495802 0.112 Uiso 0.755(10) 1 calc R U P B 1
H1B_2 H 0.749202 0.168177 0.411503 0.112 Uiso 0.755(10) 1 calc R U P B 1
C2_2 C 0.8856(11) 0.0732(7) 0.3459(9) 0.0989(16) Uani 0.755(10) 1 d D U P B 1
H2A_2 H 0.851055 0.089753 0.277568 0.119 Uiso 0.755(10) 1 calc R U P B 1
H2B_2 H 0.977229 0.113743 0.369681 0.119 Uiso 0.755(10) 1 calc R U P B 1
C3_2 C 0.8863(11) -0.0464(8) 0.3395(9) 0.1016(16) Uani 0.755(10) 1 d D U P B 1
H3A_2 H 0.976167 -0.061887 0.368546 0.122 Uiso 0.755(10) 1 calc R U P B 1
H3B_2 H 0.865429 -0.085774 0.266050 0.122 Uiso 0.755(10) 1 calc R U P B 1
C4_2 C 0.7790(10) -0.0844(7) 0.4025(9) 0.0998(16) Uani 0.755(10) 1 d D U P B 1
H4A_2 H 0.726266 -0.155534 0.365956 0.120 Uiso 0.755(10) 1 calc R U P B 1
H4B_2 H 0.820142 -0.092898 0.472271 0.120 Uiso 0.755(10) 1 calc R U P B 1
O1_12 O 0.696(5) -0.001(2) 0.418(3) 0.0955(17) Uani 0.245(10) 1 d D U P B 2
C1_12 C 0.755(3) 0.090(2) 0.376(3) 0.0964(18) Uani 0.245(10) 1 d D U P B 2
H1A_12 H 0.810588 0.145438 0.433427 0.116 Uiso 0.245(10) 1 calc R U P B 2
H1B_12 H 0.682612 0.126876 0.344300 0.116 Uiso 0.245(10) 1 calc R U P B 2
C2_12 C 0.840(3) 0.0492(19) 0.297(3) 0.0982(18) Uani 0.245(10) 1 d D U P B 2
H2A_12 H 0.802167 0.060003 0.227547 0.118 Uiso 0.245(10) 1 calc R U P B 2
H2B_12 H 0.933152 0.089010 0.315098 0.118 Uiso 0.245(10) 1 calc R U P B 2
C3_12 C 0.841(3) -0.0695(19) 0.298(3) 0.1010(18) Uani 0.245(10) 1 d D U P B 2
H3A_12 H 0.912295 -0.083141 0.351622 0.121 Uiso 0.245(10) 1 calc R U P B 2
H3B_12 H 0.849660 -0.113107 0.229246 0.121 Uiso 0.245(10) 1 calc R U P B 2
C4_12 C 0.704(3) -0.089(2) 0.327(3) 0.1002(18) Uani 0.245(10) 1 d D U P B 2
H4A_12 H 0.688831 -0.163000 0.345469 0.120 Uiso 0.245(10) 1 calc R U P B 2
H4B_12 H 0.634976 -0.085335 0.268167 0.120 Uiso 0.245(10) 1 calc R U P B 2
O1_3 O 0.3684(17) 0.1098(11) 0.4043(11) 0.0730(16) Uani 0.300(9) 1 d D U P B 1
C1_3 C 0.332(2) 0.2220(12) 0.4281(12) 0.0701(15) Uani 0.300(9) 1 d D U P B 1
H1A_3 H 0.390043 0.265371 0.490971 0.084 Uiso 0.300(9) 1 calc R U P B 1
H1B_3 H 0.236525 0.219495 0.441056 0.084 Uiso 0.300(9) 1 calc R U P B 1
C2_3 C 0.350(2) 0.2734(12) 0.3361(14) 0.0689(15) Uani 0.300(9) 1 d D U P B 1
H2A_3 H 0.284506 0.326058 0.326728 0.083 Uiso 0.300(9) 1 calc R U P B 1
H2B_3 H 0.442975 0.312336 0.342697 0.083 Uiso 0.300(9) 1 calc R U P B 1
C3_3 C 0.326(2) 0.1763(14) 0.2492(12) 0.0719(15) Uani 0.300(9) 1 d D U P B 1
H3A_3 H 0.365449 0.193922 0.187848 0.086 Uiso 0.300(9) 1 calc R U P B 1
H3B_3 H 0.228148 0.151978 0.228656 0.086 Uiso 0.300(9) 1 calc R U P B 1
C4_3 C 0.395(2) 0.0891(14) 0.2919(13) 0.0730(16) Uani 0.300(9) 1 d D U P B 1
H4A_3 H 0.492408 0.098295 0.287256 0.088 Uiso 0.300(9) 1 calc R U P B 1
H4B_3 H 0.354202 0.014018 0.254818 0.088 Uiso 0.300(9) 1 calc R U P B 1
O1_13 O 0.4103(7) 0.1277(4) 0.3916(5) 0.0693(12) Uani 0.700(9) 1 d D U P B 2
C1_13 C 0.3972(9) 0.2458(6) 0.3998(6) 0.0699(13) Uani 0.700(9) 1 d D U P B 2
H1A_13 H 0.486794 0.290372 0.422042 0.084 Uiso 0.700(9) 1 calc R U P B 2
H1B_13 H 0.337614 0.268795 0.452154 0.084 Uiso 0.700(9) 1 calc R U P B 2
C2_13 C 0.3380(8) 0.2643(6) 0.2946(6) 0.0621(12) Uani 0.700(9) 1 d D U P B 2
H2A_13 H 0.274497 0.320247 0.301787 0.075 Uiso 0.700(9) 1 calc R U P B 2
H2B_13 H 0.409800 0.288909 0.255437 0.075 Uiso 0.700(9) 1 calc R U P B 2
C3_13 C 0.2666(10) 0.1543(6) 0.2421(7) 0.0748(14) Uani 0.700(9) 1 d D U P B 2
H3A_13 H 0.265019 0.143760 0.165665 0.090 Uiso 0.700(9) 1 calc R U P B 2
H3B_13 H 0.172743 0.145138 0.257759 0.090 Uiso 0.700(9) 1 calc R U P B 2
C4_13 C 0.3472(10) 0.0755(7) 0.2862(7) 0.0780(14) Uani 0.700(9) 1 d D U P B 2
H4A_13 H 0.287900 0.007165 0.288092 0.094 Uiso 0.700(9) 1 calc R U P B 2
H4B_13 H 0.417358 0.055469 0.242166 0.094 Uiso 0.700(9) 1 calc R U P B 2
O1_4 O 0.6470(12) -0.2870(9) 0.0143(9) 0.130(2) Uani 0.569(6) 1 d D U P C 1
C1_4 C 0.5582(18) -0.2846(12) 0.0972(13) 0.1276(19) Uani 0.569(6) 1 d D U P C 1
H1A_4 H 0.609334 -0.296053 0.162623 0.153 Uiso 0.569(6) 1 calc R U P C 1
H1B_4 H 0.480869 -0.343870 0.075545 0.153 Uiso 0.569(6) 1 calc R U P C 1
C2_4 C 0.5096(18) -0.1740(12) 0.1134(14) 0.131(2) Uani 0.569(6) 1 d D U P C 1
H2A_4 H 0.410332 -0.181618 0.094893 0.157 Uiso 0.569(6) 1 calc R U P C 1
H2B_4 H 0.533878 -0.135791 0.187001 0.157 Uiso 0.569(6) 1 calc R U P C 1
C3_4 C 0.5758(16) -0.1127(12) 0.0456(13) 0.128(2) Uani 0.569(6) 1 d D U P C 1
H3A_4 H 0.516665 -0.116608 -0.020924 0.154 Uiso 0.569(6) 1 calc R U P C 1
H3B_4 H 0.602422 -0.034185 0.079532 0.154 Uiso 0.569(6) 1 calc R U P C 1
C4_4 C 0.6917(14) -0.1679(11) 0.0292(13) 0.120(2) Uani 0.569(6) 1 d D U P C 1
H4A_4 H 0.762836 -0.144248 0.090235 0.144 Uiso 0.569(6) 1 calc R U P C 1
H4B_4 H 0.728639 -0.150269 -0.033133 0.144 Uiso 0.569(6) 1 calc R U P C 1
O1_14 O 0.4628(15) -0.3150(11) 0.1418(10) 0.125(2) Uani 0.431(6) 1 d D U P C 2
C1_14 C 0.485(2) -0.4028(14) 0.0579(14) 0.125(2) Uani 0.431(6) 1 d D U P C 2
H1A_14 H 0.396427 -0.441282 0.020692 0.150 Uiso 0.431(6) 1 calc R U P C 2
H1B_14 H 0.534071 -0.457588 0.087618 0.150 Uiso 0.431(6) 1 calc R U P C 2
C2_14 C 0.562(2) -0.3575(15) -0.0160(15) 0.127(2) Uani 0.431(6) 1 d D U P C 2
H2A_14 H 0.511607 -0.375432 -0.087285 0.152 Uiso 0.431(6) 1 calc R U P C 2
H2B_14 H 0.650218 -0.386634 -0.017130 0.152 Uiso 0.431(6) 1 calc R U P C 2
C3_14 C 0.582(2) -0.2327(14) 0.0261(17) 0.129(2) Uani 0.431(6) 1 d D U P C 2
H3A_14 H 0.662022 -0.208315 0.080120 0.155 Uiso 0.431(6) 1 calc R U P C 2
H3B_14 H 0.585117 -0.188687 -0.029453 0.155 Uiso 0.431(6) 1 calc R U P C 2
C4_14 C 0.452(2) -0.2343(18) 0.0702(17) 0.130(2) Uani 0.431(6) 1 d D U P C 2
H4A_14 H 0.374088 -0.259170 0.014458 0.156 Uiso 0.431(6) 1 calc R U P C 2
H4B_14 H 0.441647 -0.160066 0.108927 0.156 Uiso 0.431(6) 1 calc R U P C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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'
B B 0.0090 0.0039 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cr Cr -0.1635 2.4439 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 '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
C5 Cr1 C6 90.90(15) . . ?
C5 Cr1 C7 85.45(18) . . ?
C6 Cr1 C7 86.20(17) . . ?
C5 Cr1 C8 86.05(18) . . ?
C6 Cr1 C8 87.83(17) . . ?
C7 Cr1 C8 169.53(16) . . ?
C5 Cr1 N2 176.83(13) . 2_666 ?
C6 Cr1 N2 92.27(13) . 2_666 ?
C7 Cr1 N2 94.73(14) . 2_666 ?
C8 Cr1 N2 94.10(14) . 2_666 ?
C5 Cr1 N1 94.32(13) . . ?
C6 Cr1 N1 174.49(13) . . ?
C7 Cr1 N1 92.43(14) . . ?
C8 Cr1 N1 94.30(14) . . ?
N2 Cr1 N1 82.52(10) 2_666 . ?
N1 C1 B1 177.5(3) . . ?
C5 O1 Na2 141.3(3) . . ?
C1 N1 Cr1 176.2(3) . . ?
C2 B1 C3 111.7(3) . . ?
C2 B1 C1 108.5(3) . . ?
C3 B1 C1 111.0(3) . . ?
C2 B1 C4 107.3(3) . . ?
C3 B1 C4 110.2(3) . . ?
C1 B1 C4 107.9(3) . . ?
N2 C2 B1 174.8(3) . . ?
C2 N2 Cr1 176.1(2) . 2_666 ?
N3 C3 B1 178.6(4) . . ?
C3 N3 Na2 161.9(3) . 1_655 ?
C4 N4 Na1 142.7(3) . . ?
N4 C4 B1 176.7(4) . . ?
O4 C8 Cr1 171.9(4) . . ?
O3 C7 Cr1 171.5(3) . . ?
O2 C6 Cr1 177.9(3) . . ?
O1 C5 Cr1 178.6(3) . . ?
O1_2 Na1 O1_2 180.0(4) 2_656 . ?
O1_2 Na1 O1_3 81.8(5) 2_656 . ?
O1_2 Na1 O1_3 98.2(5) . . ?
O1_2 Na1 O1_3 98.2(5) 2_656 2_656 ?
O1_2 Na1 O1_3 81.8(5) . 2_656 ?
O1_3 Na1 O1_3 180.0(5) . 2_656 ?
O1_12 Na1 O1_13 89.4(11) . 2_656 ?
O1_12 Na1 O1_13 90.6(11) 2_656 2_656 ?
O1_2 Na1 O1_13 87.0(4) 2_656 2_656 ?
O1_2 Na1 O1_13 93.0(4) . 2_656 ?
O1_3 Na1 O1_13 168.0(4) . 2_656 ?
O1_3 Na1 O1_13 12.0(4) 2_656 2_656 ?
O1_12 Na1 O1_13 90.6(11) . . ?
O1_12 Na1 O1_13 89.4(11) 2_656 . ?
O1_13 Na1 O1_13 180.0 2_656 . ?
O1_2 Na1 N4 89.2(3) 2_656 2_656 ?
O1_2 Na1 N4 90.8(3) . 2_656 ?
O1_3 Na1 N4 87.1(4) . 2_656 ?
O1_3 Na1 N4 92.9(4) 2_656 2_656 ?
O1_12 Na1 N4 89.4(9) . . ?
O1_12 Na1 N4 90.6(9) 2_656 . ?
O1_2 Na1 N4 90.8(3) 2_656 . ?
O1_2 Na1 N4 89.2(3) . . ?
O1_3 Na1 N4 92.9(4) . . ?
O1_3 Na1 N4 87.1(4) 2_656 . ?
O1_13 Na1 N4 91.40(16) 2_656 . ?
O1_13 Na1 N4 88.60(16) . . ?
N4 Na1 N4 180.0 2_656 . ?
O1_11 Na2 O1_11 180.00(7) 2_567 . ?
O1_11 Na2 O1 88.8(3) 2_567 . ?
O1_11 Na2 O1 91.2(3) . . ?
O1 Na2 O1 180.00(15) . 2_567 ?
O1 Na2 O1_1 91.3(9) . 2_567 ?
O1 Na2 O1_1 88.7(8) 2_567 2_567 ?
O1 Na2 O1_1 88.7(8) . . ?
O1 Na2 O1_1 91.3(9) 2_567 . ?
O1_1 Na2 O1_1 180.0 2_567 . ?
O1 Na2 N3 94.75(10) . 2_667 ?
O1 Na2 N3 85.25(10) 2_567 2_667 ?
O1_1 Na2 N3 88.7(5) 2_567 2_667 ?
O1_1 Na2 N3 91.3(5) . 2_667 ?
O1 Na2 N3 85.25(10) . 1_455 ?
O1 Na2 N3 94.75(10) 2_567 1_455 ?
O1_1 Na2 N3 91.3(5) 2_567 1_455 ?
O1_1 Na2 N3 88.7(5) . 1_455 ?
N3 Na2 N3 180.0 2_667 1_455 ?
C4_1 O1_1 C1_1 100.2(15) . . ?
C4_1 O1_1 Na2 129.0(15) . . ?
C1_1 O1_1 Na2 129.3(17) . . ?
O1_1 C1_1 C2_1 104.6(13) . . ?
O1_1 C1_1 H1A_1 110.8 . . ?
C2_1 C1_1 H1A_1 110.8 . . ?
O1_1 C1_1 H1B_1 110.8 . . ?
C2_1 C1_1 H1B_1 110.8 . . ?
H1A_1 C1_1 H1B_1 108.9 . . ?
C3_1 C2_1 C1_1 107.5(12) . . ?
C3_1 C2_1 H2A_1 110.2 . . ?
C1_1 C2_1 H2A_1 110.2 . . ?
C3_1 C2_1 H2B_1 110.2 . . ?
C1_1 C2_1 H2B_1 110.2 . . ?
H2A_1 C2_1 H2B_1 108.5 . . ?
C2_1 C3_1 C4_1 103.0(12) . . ?
C2_1 C3_1 H3A_1 111.2 . . ?
C4_1 C3_1 H3A_1 111.2 . . ?
C2_1 C3_1 H3B_1 111.2 . . ?
C4_1 C3_1 H3B_1 111.2 . . ?
H3A_1 C3_1 H3B_1 109.1 . . ?
C3_1 C4_1 O1_1 104.0(15) . . ?
C3_1 C4_1 H4A_1 110.9 . . ?
O1_1 C4_1 H4A_1 110.9 . . ?
C3_1 C4_1 H4B_1 110.9 . . ?
O1_1 C4_1 H4B_1 110.9 . . ?
H4A_1 C4_1 H4B_1 109.0 . . ?
C4_11 O1_11 C1_11 109.7(7) . . ?
C4_11 O1_11 Na2 122.8(6) . . ?
C1_11 O1_11 Na2 127.3(6) . . ?
O1_11 C1_11 C2_11 105.7(6) . . ?
O1_11 C1_11 H1A_11 110.6 . . ?
C2_11 C1_11 H1A_11 110.6 . . ?
O1_11 C1_11 H1B_11 110.6 . . ?
C2_11 C1_11 H1B_11 110.6 . . ?
H1A_11 C1_11 H1B_11 108.7 . . ?
C3_11 C2_11 C1_11 109.7(7) . . ?
C3_11 C2_11 H2A_11 109.7 . . ?
C1_11 C2_11 H2A_11 109.7 . . ?
C3_11 C2_11 H2B_11 109.7 . . ?
C1_11 C2_11 H2B_11 109.7 . . ?
H2A_11 C2_11 H2B_11 108.2 . . ?
C2_11 C3_11 C4_11 107.1(7) . . ?
C2_11 C3_11 H3A_11 110.3 . . ?
C4_11 C3_11 H3A_11 110.3 . . ?
C2_11 C3_11 H3B_11 110.3 . . ?
C4_11 C3_11 H3B_11 110.3 . . ?
H3A_11 C3_11 H3B_11 108.5 . . ?
O1_11 C4_11 C3_11 106.3(6) . . ?
O1_11 C4_11 H4A_11 110.5 . . ?
C3_11 C4_11 H4A_11 110.5 . . ?
O1_11 C4_11 H4B_11 110.5 . . ?
C3_11 C4_11 H4B_11 110.5 . . ?
H4A_11 C4_11 H4B_11 108.7 . . ?
C1_2 O1_2 C4_2 101.6(10) . . ?
C1_2 O1_2 Na1 124.0(6) . . ?
C4_2 O1_2 Na1 121.1(6) . . ?
O1_2 C1_2 C2_2 105.4(7) . . ?
O1_2 C1_2 H1A_2 110.7 . . ?
C2_2 C1_2 H1A_2 110.7 . . ?
O1_2 C1_2 H1B_2 110.7 . . ?
C2_2 C1_2 H1B_2 110.7 . . ?
H1A_2 C1_2 H1B_2 108.8 . . ?
C3_2 C2_2 C1_2 103.5(7) . . ?
C3_2 C2_2 H2A_2 111.1 . . ?
C1_2 C2_2 H2A_2 111.1 . . ?
C3_2 C2_2 H2B_2 111.1 . . ?
C1_2 C2_2 H2B_2 111.1 . . ?
H2A_2 C2_2 H2B_2 109.0 . . ?
C2_2 C3_2 C4_2 107.0(7) . . ?
C2_2 C3_2 H3A_2 110.3 . . ?
C4_2 C3_2 H3A_2 110.3 . . ?
C2_2 C3_2 H3B_2 110.3 . . ?
C4_2 C3_2 H3B_2 110.3 . . ?
H3A_2 C3_2 H3B_2 108.6 . . ?
O1_2 C4_2 C3_2 103.1(7) . . ?
O1_2 C4_2 H4A_2 111.1 . . ?
C3_2 C4_2 H4A_2 111.1 . . ?
O1_2 C4_2 H4B_2 111.1 . . ?
C3_2 C4_2 H4B_2 111.1 . . ?
H4A_2 C4_2 H4B_2 109.1 . . ?
C1_12 O1_12 C4_12 96.7(19) . . ?
C1_12 O1_12 Na1 124(2) . . ?
C4_12 O1_12 Na1 120(2) . . ?
O1_12 C1_12 C2_12 109.7(15) . . ?
O1_12 C1_12 H1A_12 109.7 . . ?
C2_12 C1_12 H1A_12 109.7 . . ?
O1_12 C1_12 H1B_12 109.7 . . ?
C2_12 C1_12 H1B_12 109.7 . . ?
H1A_12 C1_12 H1B_12 108.2 . . ?
C3_12 C2_12 C1_12 105.9(13) . . ?
C3_12 C2_12 H2A_12 110.6 . . ?
C1_12 C2_12 H2A_12 110.6 . . ?
C3_12 C2_12 H2B_12 110.6 . . ?
C1_12 C2_12 H2B_12 110.6 . . ?
H2A_12 C2_12 H2B_12 108.7 . . ?
C2_12 C3_12 C4_12 96.4(14) . . ?
C2_12 C3_12 H3A_12 112.5 . . ?
C4_12 C3_12 H3A_12 112.5 . . ?
C2_12 C3_12 H3B_12 112.5 . . ?
C4_12 C3_12 H3B_12 112.5 . . ?
H3A_12 C3_12 H3B_12 110.0 . . ?
C3_12 C4_12 O1_12 106.6(17) . . ?
C3_12 C4_12 H4A_12 110.4 . . ?
O1_12 C4_12 H4A_12 110.4 . . ?
C3_12 C4_12 H4B_12 110.4 . . ?
O1_12 C4_12 H4B_12 110.4 . . ?
H4A_12 C4_12 H4B_12 108.6 . . ?
C1_3 O1_3 C4_3 107.3(11) . . ?
C1_3 O1_3 Na1 134.3(10) . . ?
C4_3 O1_3 Na1 109.3(10) . . ?
O1_3 C1_3 C2_3 107.0(12) . . ?
O1_3 C1_3 H1A_3 110.3 . . ?
C2_3 C1_3 H1A_3 110.3 . . ?
O1_3 C1_3 H1B_3 110.3 . . ?
C2_3 C1_3 H1B_3 110.3 . . ?
H1A_3 C1_3 H1B_3 108.6 . . ?
C3_3 C2_3 C1_3 102.4(11) . . ?
C3_3 C2_3 H2A_3 111.3 . . ?
C1_3 C2_3 H2A_3 111.3 . . ?
C3_3 C2_3 H2B_3 111.3 . . ?
C1_3 C2_3 H2B_3 111.3 . . ?
H2A_3 C2_3 H2B_3 109.2 . . ?
C2_3 C3_3 C4_3 104.5(11) . . ?
C2_3 C3_3 H3A_3 110.9 . . ?
C4_3 C3_3 H3A_3 110.9 . . ?
C2_3 C3_3 H3B_3 110.9 . . ?
C4_3 C3_3 H3B_3 110.9 . . ?
H3A_3 C3_3 H3B_3 108.9 . . ?
C3_3 C4_3 O1_3 102.3(12) . . ?
C3_3 C4_3 H4A_3 111.3 . . ?
O1_3 C4_3 H4A_3 111.3 . . ?
C3_3 C4_3 H4B_3 111.3 . . ?
O1_3 C4_3 H4B_3 111.3 . . ?
H4A_3 C4_3 H4B_3 109.2 . . ?
C4_13 O1_13 C1_13 105.2(5) . . ?
C4_13 O1_13 Na1 115.3(4) . . ?
C1_13 O1_13 Na1 139.5(4) . . ?
O1_13 C1_13 C2_13 108.5(6) . . ?
O1_13 C1_13 H1A_13 110.0 . . ?
C2_13 C1_13 H1A_13 110.0 . . ?
O1_13 C1_13 H1B_13 110.0 . . ?
C2_13 C1_13 H1B_13 110.0 . . ?
H1A_13 C1_13 H1B_13 108.4 . . ?
C3_13 C2_13 C1_13 103.7(6) . . ?
C3_13 C2_13 H2A_13 111.0 . . ?
C1_13 C2_13 H2A_13 111.0 . . ?
C3_13 C2_13 H2B_13 111.0 . . ?
C1_13 C2_13 H2B_13 111.0 . . ?
H2A_13 C2_13 H2B_13 109.0 . . ?
C2_13 C3_13 C4_13 103.8(6) . . ?
C2_13 C3_13 H3A_13 111.0 . . ?
C4_13 C3_13 H3A_13 111.0 . . ?
C2_13 C3_13 H3B_13 111.0 . . ?
C4_13 C3_13 H3B_13 111.0 . . ?
H3A_13 C3_13 H3B_13 109.0 . . ?
O1_13 C4_13 C3_13 108.8(6) . . ?
O1_13 C4_13 H4A_13 109.9 . . ?
C3_13 C4_13 H4A_13 109.9 . . ?
O1_13 C4_13 H4B_13 109.9 . . ?
C3_13 C4_13 H4B_13 109.9 . . ?
H4A_13 C4_13 H4B_13 108.3 . . ?
C4_4 O1_4 C1_4 98.8(10) . . ?
O1_4 C1_4 C2_4 107.1(10) . . ?
O1_4 C1_4 H1A_4 110.3 . . ?
C2_4 C1_4 H1A_4 110.3 . . ?
O1_4 C1_4 H1B_4 110.3 . . ?
C2_4 C1_4 H1B_4 110.3 . . ?
H1A_4 C1_4 H1B_4 108.5 . . ?
C3_4 C2_4 C1_4 105.9(10) . . ?
C3_4 C2_4 H2A_4 110.6 . . ?
C1_4 C2_4 H2A_4 110.6 . . ?
C3_4 C2_4 H2B_4 110.6 . . ?
C1_4 C2_4 H2B_4 110.6 . . ?
H2A_4 C2_4 H2B_4 108.7 . . ?
C4_4 C3_4 C2_4 103.0(10) . . ?
C4_4 C3_4 H3A_4 111.2 . . ?
C2_4 C3_4 H3A_4 111.2 . . ?
C4_4 C3_4 H3B_4 111.2 . . ?
C2_4 C3_4 H3B_4 111.2 . . ?
H3A_4 C3_4 H3B_4 109.1 . . ?
C3_4 C4_4 O1_4 106.8(11) . . ?
C3_4 C4_4 H4A_4 110.4 . . ?
O1_4 C4_4 H4A_4 110.4 . . ?
C3_4 C4_4 H4B_4 110.4 . . ?
O1_4 C4_4 H4B_4 110.4 . . ?
H4A_4 C4_4 H4B_4 108.6 . . ?
C1_14 O1_14 C4_14 92.1(13) . . ?
O1_14 C1_14 C2_14 110.8(12) . . ?
O1_14 C1_14 H1A_14 109.5 . . ?
C2_14 C1_14 H1A_14 109.5 . . ?
O1_14 C1_14 H1B_14 109.5 . . ?
C2_14 C1_14 H1B_14 109.5 . . ?
H1A_14 C1_14 H1B_14 108.1 . . ?
C1_14 C2_14 C3_14 103.7(11) . . ?
C1_14 C2_14 H2A_14 111.0 . . ?
C3_14 C2_14 H2A_14 111.0 . . ?
C1_14 C2_14 H2B_14 111.0 . . ?
C3_14 C2_14 H2B_14 111.0 . . ?
H2A_14 C2_14 H2B_14 109.0 . . ?
C4_14 C3_14 C2_14 93.9(12) . . ?
C4_14 C3_14 H3A_14 112.9 . . ?
C2_14 C3_14 H3A_14 112.9 . . ?
C4_14 C3_14 H3B_14 112.9 . . ?
C2_14 C3_14 H3B_14 112.9 . . ?
H3A_14 C3_14 H3B_14 110.4 . . ?
C3_14 C4_14 O1_14 103.8(13) . . ?
C3_14 C4_14 H4A_14 111.0 . . ?
O1_14 C4_14 H4A_14 111.0 . . ?
C3_14 C4_14 H4B_14 111.0 . . ?
O1_14 C4_14 H4B_14 111.0 . . ?
H4A_14 C4_14 H4B_14 109.0 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cr1 C5 1.830(4) . ?
Cr1 C6 1.853(4) . ?
Cr1 C7 1.898(4) . ?
Cr1 C8 1.927(4) . ?
Cr1 N2 2.062(3) 2_666 ?
Cr1 N1 2.064(3) . ?
C1 N1 1.141(4) . ?
C1 B1 1.595(5) . ?
O1 C5 1.156(5) . ?
O1 Na2 2.390(3) . ?
B1 C2 1.587(5) . ?
B1 C3 1.589(5) . ?
B1 C4 1.598(6) . ?
C2 N2 1.144(4) . ?
O2 C6 1.151(5) . ?
C3 N3 1.134(4) . ?
O3 C7 1.143(5) . ?
N3 Na2 2.429(3) 1_655 ?
N4 C4 1.125(5) . ?
N4 Na1 2.456(4) . ?
O4 C8 1.138(5) . ?
Na1 O1_12 2.31(3) . ?
Na1 O1_12 2.31(3) 2_656 ?
Na1 O1_2 2.341(9) 2_656 ?
Na1 O1_2 2.341(9) . ?
Na1 O1_3 2.357(13) . ?
Na1 O1_3 2.357(13) 2_656 ?
Na1 O1_13 2.431(6) 2_656 ?
Na1 O1_13 2.431(6) . ?
Na2 O1_11 2.258(7) 2_567 ?
Na2 O1_11 2.258(7) . ?
Na2 O1_1 2.42(2) 2_567 ?
Na2 O1_1 2.42(2) . ?
O1_1 C4_1 1.448(14) . ?
O1_1 C1_1 1.454(14) . ?
C1_1 C2_1 1.455(14) . ?
C1_1 H1A_1 0.9700 . ?
C1_1 H1B_1 0.9700 . ?
C2_1 C3_1 1.440(14) . ?
C2_1 H2A_1 0.9700 . ?
C2_1 H2B_1 0.9700 . ?
C3_1 C4_1 1.446(14) . ?
C3_1 H3A_1 0.9700 . ?
C3_1 H3B_1 0.9700 . ?
C4_1 H4A_1 0.9700 . ?
C4_1 H4B_1 0.9700 . ?
O1_11 C4_11 1.431(9) . ?
O1_11 C1_11 1.435(10) . ?
C1_11 C2_11 1.439(10) . ?
C1_11 H1A_11 0.9700 . ?
C1_11 H1B_11 0.9700 . ?
C2_11 C3_11 1.413(9) . ?
C2_11 H2A_11 0.9700 . ?
C2_11 H2B_11 0.9700 . ?
C3_11 C4_11 1.456(9) . ?
C3_11 H3A_11 0.9700 . ?
C3_11 H3B_11 0.9700 . ?
C4_11 H4A_11 0.9700 . ?
C4_11 H4B_11 0.9700 . ?
O1_2 C1_2 1.416(11) . ?
O1_2 C4_2 1.460(12) . ?
C1_2 C2_2 1.467(10) . ?
C1_2 H1A_2 0.9700 . ?
C1_2 H1B_2 0.9700 . ?
C2_2 C3_2 1.441(10) . ?
C2_2 H2A_2 0.9700 . ?
C2_2 H2B_2 0.9700 . ?
C3_2 C4_2 1.494(10) . ?
C3_2 H3A_2 0.9700 . ?
C3_2 H3B_2 0.9700 . ?
C4_2 H4A_2 0.9700 . ?
C4_2 H4B_2 0.9700 . ?
O1_12 C1_12 1.419(15) . ?
O1_12 C4_12 1.453(15) . ?
C1_12 C2_12 1.452(14) . ?
C1_12 H1A_12 0.9700 . ?
C1_12 H1B_12 0.9700 . ?
C2_12 C3_12 1.445(14) . ?
C2_12 H2A_12 0.9700 . ?
C2_12 H2B_12 0.9700 . ?
C3_12 C4_12 1.451(14) . ?
C3_12 H3A_12 0.9700 . ?
C3_12 H3B_12 0.9700 . ?
C4_12 H4A_12 0.9700 . ?
C4_12 H4B_12 0.9700 . ?
O1_3 C1_3 1.435(13) . ?
O1_3 C4_3 1.485(14) . ?
C1_3 C2_3 1.458(13) . ?
C1_3 H1A_3 0.9700 . ?
C1_3 H1B_3 0.9700 . ?
C2_3 C3_3 1.452(13) . ?
C2_3 H2A_3 0.9700 . ?
C2_3 H2B_3 0.9700 . ?
C3_3 C4_3 1.467(13) . ?
C3_3 H3A_3 0.9700 . ?
C3_3 H3B_3 0.9700 . ?
C4_3 H4A_3 0.9700 . ?
C4_3 H4B_3 0.9700 . ?
O1_13 C4_13 1.431(8) . ?
O1_13 C1_13 1.440(8) . ?
C1_13 C2_13 1.478(8) . ?
C1_13 H1A_13 0.9700 . ?
C1_13 H1B_13 0.9700 . ?
C2_13 C3_13 1.451(9) . ?
C2_13 H2A_13 0.9700 . ?
C2_13 H2B_13 0.9700 . ?
C3_13 C4_13 1.454(9) . ?
C3_13 H3A_13 0.9700 . ?
C3_13 H3B_13 0.9700 . ?
C4_13 H4A_13 0.9700 . ?
C4_13 H4B_13 0.9700 . ?
O1_4 C4_4 1.440(12) . ?
O1_4 C1_4 1.459(12) . ?
C1_4 C2_4 1.461(12) . ?
C1_4 H1A_4 0.9700 . ?
C1_4 H1B_4 0.9700 . ?
C2_4 C3_4 1.419(12) . ?
C2_4 H2A_4 0.9700 . ?
C2_4 H2B_4 0.9700 . ?
C3_4 C4_4 1.401(12) . ?
C3_4 H3A_4 0.9700 . ?
C3_4 H3B_4 0.9700 . ?
C4_4 H4A_4 0.9700 . ?
C4_4 H4B_4 0.9700 . ?
O1_14 C1_14 1.431(13) . ?
O1_14 C4_14 1.466(14) . ?
C1_14 C2_14 1.440(13) . ?
C1_14 H1A_14 0.9700 . ?
C1_14 H1B_14 0.9700 . ?
C2_14 C3_14 1.499(14) . ?
C2_14 H2A_14 0.9700 . ?
C2_14 H2B_14 0.9700 . ?
C3_14 C4_14 1.465(13) . ?
C3_14 H3A_14 0.9700 . ?
C3_14 H3B_14 0.9700 . ?
C4_14 H4A_14 0.9700 . ?
C4_14 H4B_14 0.9700 . ?
