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#$Date: 2020-10-04 05:40:10 +0300 (Sun, 04 Oct 2020) $
#$Revision: 256979 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/76/4517681.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_4517681
loop_
_publ_author_name
'Taggart, Garrett A.'
'Antonio, Alexandra M.'
'Lorzing, Gregory R.'
'Yap, Glenn P. A.'
'Bloch, Eric D.'
_publ_section_title
;
 Tuning the Porosity, Solubility, and Gas-Storage Properties of
 Cuboctahedral Coordination Cages via Amide or Ester Functionalization.
;
_journal_issue                   22
_journal_name_full               'ACS applied materials & interfaces'
_journal_page_first              24913
_journal_page_last               24919
_journal_paper_doi               10.1021/acsami.0c06434
_journal_volume                  12
_journal_year                    2020
_chemical_formula_moiety         'C248 H112 Cr24 N24 O104'
_chemical_formula_sum            'C248 H112 Cr24 N24 O104'
_chemical_formula_weight         6339.61
_space_group_crystal_system      tetragonal
_space_group_IT_number           128
_space_group_name_Hall           '-P 4 2n'
_space_group_name_H-M_alt        'P 4/m n c'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2018/3
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   28.3898(14)
_cell_length_b                   28.3898(14)
_cell_length_c                   40.953(2)
_cell_measurement_reflns_used    9914
_cell_measurement_temperature    200(2)
_cell_measurement_theta_max      36.30
_cell_measurement_theta_min      2.20
_cell_volume                     33007(3)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_diffrn_ambient_temperature      200(2)
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.961
_diffrn_measured_fraction_theta_max 0.961
_diffrn_measurement_device_type  'Bruker AXS APEX diffractometer'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.2208
_diffrn_reflns_av_unetI/netI     0.0783
_diffrn_reflns_Laue_measured_fraction_full 0.961
_diffrn_reflns_Laue_measured_fraction_max 0.961
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            44604
_diffrn_reflns_point_group_measured_fraction_full 0.961
_diffrn_reflns_point_group_measured_fraction_max 0.961
_diffrn_reflns_theta_full        36.427
_diffrn_reflns_theta_max         36.427
_diffrn_reflns_theta_min         1.893
_exptl_absorpt_coefficient_mu    3.450
_exptl_absorpt_correction_T_max  0.7472
_exptl_absorpt_correction_T_min  0.3723
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
; 
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D., 
 J. Appl. Cryst. 48 (2015) 3-10 
;
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    0.638
_exptl_crystal_description       block
_exptl_crystal_F_000             6352
_exptl_crystal_size_max          0.515
_exptl_crystal_size_mid          0.304
_exptl_crystal_size_min          0.248
_refine_diff_density_max         0.988
_refine_diff_density_min         -0.613
_refine_diff_density_rms         0.123
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   2.110
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     406
_refine_ls_number_reflns         3893
_refine_ls_number_restraints     740
_refine_ls_restrained_S_all      1.997
_refine_ls_R_factor_all          0.2593
_refine_ls_R_factor_gt           0.1929
_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)+(0.2000P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.4657
_refine_ls_wR_factor_ref         0.5391
_reflns_Friedel_coverage         0.000
_reflns_number_gt                2398
_reflns_number_total             3893
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            am0c06434_si_002.cif
_cod_data_source_block           eric247_sq
_cod_depositor_comments
;Adding full bibliography for 4517681--4517688.cif.

 Adding full bibliography for 4517681--4517688.cif.
;
_cod_original_cell_volume        33008(4)
_cod_database_code               4517681
_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. 
;
_shelx_estimated_absorpt_t_min   0.270
_shelx_estimated_absorpt_t_max   0.482
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'x-1/2, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z-1/2'
'-y-1/2, -x-1/2, z-1/2'
'y-1/2, x-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_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 0.69642(18) 0.54248(18) 0.64849(12) 0.097(2) Uani 1 1 d . . . . .
Cr2 Cr 0.75793(17) 0.55381(18) 0.68744(12) 0.096(2) Uani 1 1 d . . . . .
Cr3 Cr 0.7375(2) 0.3448(3) 0.500000 0.097(3) Uani 1 2 d S T P . .
Cr4 Cr 0.8084(3) 0.3006(3) 0.500000 0.104(3) Uani 1 2 d S T P . .
O1_1 O 0.7228(7) 0.5974(7) 0.6228(5) 0.120(6) Uani 1 1 d D U . . .
O2_1 O 0.7788(7) 0.6108(7) 0.6625(5) 0.117(6) Uani 1 1 d D U . . .
O3_1 O 0.6962(7) 0.7111(7) 0.5353(5) 0.126(6) Uani 1 1 d D U . . .
O4_1 O 0.7415(7) 0.7793(8) 0.5357(5) 0.131(6) Uani 1 1 d D U . . .
O5_1 O 0.8312(11) 0.7580(11) 0.6945(7) 0.261(10) Uani 1 1 d D U . . .
N1_1 N 0.8513(11) 0.7737(10) 0.6342(8) 0.189(6) Uani 1 1 d . U . . .
C1_1 C 0.7439(6) 0.6812(8) 0.5913(6) 0.136(6) Uani 1 1 d G U . . .
H1_1 H 0.720241 0.661710 0.581978 0.163 Uiso 1 1 calc R U . . .
C2_1 C 0.7670(8) 0.6672(6) 0.6196(6) 0.136(5) Uani 1 1 d DG U . . .
C3_1 C 0.8016(8) 0.6957(9) 0.6332(4) 0.147(6) Uani 1 1 d G U . . .
H3_1 H 0.817380 0.686099 0.652504 0.177 Uiso 1 1 calc R U . . .
C4_1 C 0.8130(7) 0.7384(8) 0.6185(6) 0.162(6) Uani 1 1 d G U . . .
C5_1 C 0.7898(8) 0.7525(6) 0.5903(6) 0.150(6) Uani 1 1 d G U . . .
H5_1 H 0.797611 0.781665 0.580271 0.180 Uiso 1 1 calc R U . . .
C6_1 C 0.7553(7) 0.7239(9) 0.5767(4) 0.137(5) Uani 1 1 d DG U . . .
C7_1 C 0.7560(9) 0.6209(8) 0.6363(6) 0.123(5) Uani 1 1 d D U . . .
C8_1 C 0.7279(9) 0.7388(9) 0.5464(6) 0.129(5) Uani 1 1 d D U . . .
C9_1 C 0.8544(9) 0.7764(9) 0.6727(8) 0.215(7) Uani 1 1 d D U . . .
C10_1 C 0.8936(7) 0.8075(8) 0.6813(5) 0.228(7) Uani 1 1 d DG U . . .
C11_1 C 0.9333(9) 0.7894(8) 0.6968(6) 0.234(8) Uani 1 1 d DG U . . .
H11_1 H 0.934974 0.756819 0.701810 0.281 Uiso 1 1 calc R U . . .
C12_1 C 0.9705(8) 0.8191(11) 0.7049(6) 0.241(9) Uani 1 1 d G U . . .
H12_1 H 0.997572 0.806709 0.715435 0.289 Uiso 1 1 calc R U . . .
C13_1 C 0.9680(9) 0.8668(11) 0.6975(6) 0.245(9) Uani 1 1 d G U . . .
H13_1 H 0.993413 0.887061 0.703037 0.295 Uiso 1 1 calc R U . . .
C14_1 C 0.9283(11) 0.8849(8) 0.6820(6) 0.243(9) Uani 1 1 d G U . . .
H14_1 H 0.926656 0.917524 0.677014 0.292 Uiso 1 1 calc R U . . .
C15_1 C 0.8912(9) 0.8553(8) 0.6740(6) 0.238(8) Uani 1 1 d DG U . . .
H15_1 H 0.864057 0.867636 0.663390 0.285 Uiso 1 1 calc R U . . .
O1_2 O 0.6748(6) 0.4885(6) 0.6753(4) 0.103(5) Uani 1 1 d D U . . .
O2_2 O 0.7352(6) 0.4988(6) 0.7112(4) 0.098(5) Uani 1 1 d D U . . .
O3_2 O 0.5828(7) 0.3472(6) 0.6763(4) 0.107(5) Uani 1 1 d D U . . .
O4_2 O 0.5961(6) 0.2877(6) 0.7140(4) 0.107(5) Uani 1 1 d D U . . .
N1_2 N 0.7361(9) 0.3457(9) 0.7812(7) 0.155(8) Uani 1 1 d . U . . .
C1_2 C 0.6519(6) 0.4022(7) 0.7013(4) 0.112(5) Uani 1 1 d G U . . .
H1_2 H 0.634008 0.414240 0.683622 0.134 Uiso 1 1 calc R U . . .
C2_2 C 0.6885(7) 0.4286(5) 0.7145(5) 0.111(5) Uani 1 1 d DG U . . .
C3_2 C 0.7147(5) 0.4110(7) 0.7404(5) 0.118(6) Uani 1 1 d G U . . .
H3_2 H 0.739711 0.429082 0.749341 0.142 Uiso 1 1 calc R U . . .
C4_2 C 0.7043(7) 0.3669(8) 0.7532(4) 0.121(6) Uani 1 1 d G U . . .
C5_2 C 0.6677(7) 0.3404(5) 0.7401(5) 0.120(6) Uani 1 1 d G U . . .
H5_2 H 0.660605 0.310242 0.748867 0.144 Uiso 1 1 calc R U . . .
C6_2 C 0.6415(5) 0.3581(7) 0.7142(5) 0.112(5) Uani 1 1 d DG U . . .
C7_2 C 0.6997(8) 0.4763(7) 0.7001(6) 0.103(5) Uani 1 1 d D U . . .
C8_2 C 0.6046(8) 0.3267(7) 0.7000(6) 0.108(5) Uani 1 1 d D U . . .
O1_3 O 0.7429(6) 0.5012(7) 0.6224(4) 0.099(5) Uani 1 1 d D U . . .
O2_3 O 0.7997(6) 0.5136(7) 0.6592(4) 0.106(5) Uani 1 1 d D U . . .
O3_3 O 0.7668(6) 0.3863(6) 0.5342(4) 0.094(5) Uani 1 1 d D U . . .
O4_3 O 0.8359(6) 0.3450(7) 0.5337(5) 0.107(5) Uani 1 1 d D U . . .
N1_3 N 0.9426(7) 0.4228(9) 0.6157(6) 0.122(7) Uani 1 1 d . U . . .
C1_3 C 0.7973(5) 0.4364(7) 0.5886(5) 0.097(5) Uani 1 1 d G U . . .
H1_3 H 0.765385 0.440161 0.582167 0.116 Uiso 1 1 calc R U . . .
C2_3 C 0.8151(7) 0.4623(5) 0.6146(4) 0.098(5) Uani 1 1 d DG U . . .
C3_3 C 0.8618(7) 0.4568(6) 0.6240(4) 0.102(5) Uani 1 1 d G U . . .
H3_3 H 0.874012 0.474532 0.641801 0.123 Uiso 1 1 calc R U . . .
C4_3 C 0.8907(5) 0.4254(7) 0.6074(5) 0.107(5) Uani 1 1 d G U . . .
C5_3 C 0.8729(7) 0.3994(5) 0.5814(4) 0.100(5) Uani 1 1 d G U . . .
H5_3 H 0.892691 0.377948 0.570081 0.121 Uiso 1 1 calc R U . . .
C6_3 C 0.8262(7) 0.4049(6) 0.5720(3) 0.094(5) Uani 1 1 d DG U . . .
C7_3 C 0.7845(7) 0.4957(9) 0.6327(6) 0.100(5) Uani 1 1 d D U . . .
C8_3 C 0.8071(8) 0.3752(8) 0.5447(5) 0.094(5) Uani 1 1 d D U . . .
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'
Cr Cr -0.1635 2.4439 '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'
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
O1_2 Cr1 O3_2 86.4(8) . 3_655 ?
O1_2 Cr1 O1_1 176.0(8) . . ?
O3_2 Cr1 O1_1 94.8(8) 3_655 . ?
O1_2 Cr1 O1_3 92.6(8) . . ?
O3_2 Cr1 O1_3 177.0(7) 3_655 . ?
O1_1 Cr1 O1_3 86.0(8) . . ?
O1_2 Cr1 Cr2 87.7(5) . . ?
O3_2 Cr1 Cr2 89.7(5) 3_655 . ?
O1_1 Cr1 Cr2 88.5(6) . . ?
O1_3 Cr1 Cr2 87.4(5) . . ?
O2_2 Cr2 O2_1 177.9(8) . . ?
O2_2 Cr2 O2_3 91.6(8) . . ?
O2_1 Cr2 O2_3 89.5(8) . . ?
O2_2 Cr2 O4_2 89.7(8) . 3_655 ?
O2_1 Cr2 O4_2 89.1(8) . 3_655 ?
O2_3 Cr2 O4_2 176.4(7) . 3_655 ?
O2_2 Cr2 Cr1 89.1(5) . . ?
O2_1 Cr2 Cr1 89.1(6) . . ?
O2_3 Cr2 Cr1 88.3(5) . . ?
O4_2 Cr2 Cr1 88.3(5) 3_655 . ?
O3_1 Cr3 O3_1 92.4(11) 11_566 4_565 ?
O3_1 Cr3 O3_3 89.6(7) 11_566 10_556 ?
O3_1 Cr3 O3_3 177.4(8) 4_565 10_556 ?
O3_1 Cr3 O3_3 177.4(8) 11_566 . ?
O3_1 Cr3 O3_3 89.6(7) 4_565 . ?
O3_3 Cr3 O3_3 88.3(10) 10_556 . ?
O3_1 Cr3 Cr4 90.6(7) 11_566 . ?
O3_1 Cr3 Cr4 90.6(7) 4_565 . ?
O3_3 Cr3 Cr4 87.7(6) 10_556 . ?
O3_3 Cr3 Cr4 87.7(6) . . ?
O4_3 Cr4 O4_3 85.9(11) 10_556 . ?
O4_3 Cr4 O4_1 91.8(8) 10_556 11_566 ?
O4_3 Cr4 O4_1 177.0(9) . 11_566 ?
O4_3 Cr4 O4_1 177.0(9) 10_556 4_565 ?
O4_3 Cr4 O4_1 91.8(8) . 4_565 ?
O4_1 Cr4 O4_1 90.3(11) 11_566 4_565 ?
O4_3 Cr4 Cr3 89.9(6) 10_556 . ?
O4_3 Cr4 Cr3 89.9(6) . . ?
O4_1 Cr4 Cr3 88.1(7) 11_566 . ?
O4_1 Cr4 Cr3 88.1(7) 4_565 . ?
C7_1 O1_1 Cr1 116.6(15) . . ?
C7_1 O2_1 Cr2 117.3(15) . . ?
C8_1 O3_1 Cr3 115.7(16) . 3_655 ?
C8_1 O4_1 Cr4 115.1(16) . 3_655 ?
C9_1 N1_1 C4_1 118(2) . . ?
C2_1 C1_1 C6_1 120.0 . . ?
C2_1 C1_1 H1_1 120.0 . . ?
C6_1 C1_1 H1_1 120.0 . . ?
C3_1 C2_1 C1_1 120.0 . . ?
C3_1 C2_1 C7_1 118(2) . . ?
C1_1 C2_1 C7_1 122(2) . . ?
C2_1 C3_1 C4_1 120.0 . . ?
C2_1 C3_1 H3_1 120.0 . . ?
C4_1 C3_1 H3_1 120.0 . . ?
C5_1 C4_1 C3_1 120.0 . . ?
C5_1 C4_1 N1_1 118(2) . . ?
C3_1 C4_1 N1_1 122(2) . . ?
C4_1 C5_1 C6_1 120.0 . . ?
C4_1 C5_1 H5_1 120.0 . . ?
C6_1 C5_1 H5_1 120.0 . . ?
C5_1 C6_1 C1_1 120.0 . . ?
C5_1 C6_1 C8_1 122(2) . . ?
C1_1 C6_1 C8_1 118(2) . . ?
O2_1 C7_1 O1_1 128(2) . . ?
O2_1 C7_1 C2_1 118(2) . . ?
O1_1 C7_1 C2_1 114(2) . . ?
O3_1 C8_1 O4_1 130(2) . . ?
O3_1 C8_1 C6_1 118(2) . . ?
O4_1 C8_1 C6_1 112(2) . . ?
O5_1 C9_1 C10_1 119(3) . . ?
O5_1 C9_1 N1_1 132(3) . . ?
C10_1 C9_1 N1_1 108.2(18) . . ?
C11_1 C10_1 C15_1 120.0 . . ?
C11_1 C10_1 C9_1 120.2(8) . . ?
C15_1 C10_1 C9_1 119.8(8) . . ?
C10_1 C11_1 C12_1 120.0 . . ?
C10_1 C11_1 H11_1 120.0 . . ?
C12_1 C11_1 H11_1 120.0 . . ?
C13_1 C12_1 C11_1 120.0 . . ?
C13_1 C12_1 H12_1 120.0 . . ?
C11_1 C12_1 H12_1 120.0 . . ?
C12_1 C13_1 C14_1 120.0 . . ?
C12_1 C13_1 H13_1 120.0 . . ?
C14_1 C13_1 H13_1 120.0 . . ?
C15_1 C14_1 C13_1 120.0 . . ?
C15_1 C14_1 H14_1 120.0 . . ?
C13_1 C14_1 H14_1 120.0 . . ?
C14_1 C15_1 C10_1 120.0 . . ?
C14_1 C15_1 H15_1 120.0 . . ?
C10_1 C15_1 H15_1 120.0 . . ?
C7_2 O1_2 Cr1 118.4(13) . . ?
C7_2 O2_2 Cr2 118.7(14) . . ?
C8_2 O3_2 Cr1 114.6(13) . 4_565 ?
C8_2 O4_2 Cr2 114.7(14) . 4_565 ?
C2_2 C1_2 C6_2 120.0 . . ?
C2_2 C1_2 H1_2 120.0 . . ?
C6_2 C1_2 H1_2 120.0 . . ?
C1_2 C2_2 C3_2 120.0 . . ?
C1_2 C2_2 C7_2 119.4(17) . . ?
C3_2 C2_2 C7_2 120.6(17) . . ?
C4_2 C3_2 C2_2 120.0 . . ?
C4_2 C3_2 H3_2 120.0 . . ?
C2_2 C3_2 H3_2 120.0 . . ?
C3_2 C4_2 C5_2 120.0 . . ?
C3_2 C4_2 N1_2 119.8(18) . . ?
C5_2 C4_2 N1_2 120.1(18) . . ?
C6_2 C5_2 C4_2 120.0 . . ?
C6_2 C5_2 H5_2 120.0 . . ?
C4_2 C5_2 H5_2 120.0 . . ?
C5_2 C6_2 C1_2 120.0 . . ?
C5_2 C6_2 C8_2 117.3(17) . . ?
C1_2 C6_2 C8_2 122.6(17) . . ?
O2_2 C7_2 O1_2 125.7(18) . . ?
O2_2 C7_2 C2_2 118.2(18) . . ?
O1_2 C7_2 C2_2 115.7(19) . . ?
O4_2 C8_2 O3_2 130.0(19) . . ?
O4_2 C8_2 C6_2 118.5(19) . . ?
O3_2 C8_2 C6_2 111.2(18) . . ?
C7_3 O1_3 Cr1 119.7(13) . . ?
C7_3 O2_3 Cr2 121.0(14) . . ?
C8_3 O3_3 Cr3 117.7(14) . . ?
C8_3 O4_3 Cr4 114.4(14) . . ?
C2_3 C1_3 C6_3 120.0 . . ?
C2_3 C1_3 H1_3 120.0 . . ?
C6_3 C1_3 H1_3 120.0 . . ?
C1_3 C2_3 C3_3 120.0 . . ?
C1_3 C2_3 C7_3 120.4(17) . . ?
C3_3 C2_3 C7_3 119.6(17) . . ?
C2_3 C3_3 C4_3 120.0 . . ?
C2_3 C3_3 H3_3 120.0 . . ?
C4_3 C3_3 H3_3 120.0 . . ?
C5_3 C4_3 C3_3 120.0 . . ?
C5_3 C4_3 N1_3 120.0(18) . . ?
C3_3 C4_3 N1_3 119.8(18) . . ?
C6_3 C5_3 C4_3 120.0 . . ?
C6_3 C5_3 H5_3 120.0 . . ?
C4_3 C5_3 H5_3 120.0 . . ?
C5_3 C6_3 C1_3 120.0 . . ?
C5_3 C6_3 C8_3 119.2(18) . . ?
C1_3 C6_3 C8_3 120.8(18) . . ?
O1_3 C7_3 O2_3 123.4(18) . . ?
O1_3 C7_3 C2_3 117.5(19) . . ?
O2_3 C7_3 C2_3 118.7(19) . . ?
O3_3 C8_3 O4_3 129.4(19) . . ?
O3_3 C8_3 C6_3 116(2) . . ?
O4_3 C8_3 C6_3 114(2) . . ?
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 O1_2 1.984(18) . ?
Cr1 O3_2 2.034(17) 3_655 ?
Cr1 O1_1 2.02(2) . ?
Cr1 O1_3 2.063(17) . ?
Cr1 Cr2 2.387(6) . ?
Cr2 O2_2 1.952(17) . ?
Cr2 O2_1 2.00(2) . ?
Cr2 O2_3 2.013(18) . ?
Cr2 O4_2 2.074(17) 3_655 ?
Cr3 O3_1 2.00(2) 11_566 ?
Cr3 O3_1 2.00(2) 4_565 ?
Cr3 O3_3 2.011(18) 10_556 ?
Cr3 O3_3 2.011(18) . ?
Cr3 Cr4 2.371(10) . ?
Cr4 O4_3 2.03(2) 10_556 ?
Cr4 O4_3 2.03(2) . ?
Cr4 O4_1 2.06(2) 11_566 ?
Cr4 O4_1 2.06(2) 4_565 ?
O1_1 C7_1 1.283(14) . ?
O2_1 C7_1 1.282(14) . ?
O3_1 C8_1 1.279(14) . ?
O4_1 C8_1 1.289(14) . ?
O5_1 C9_1 1.228(12) . ?
N1_1 C9_1 1.58(4) . ?
N1_1 C4_1 1.61(3) . ?
C1_1 C2_1 1.3900 . ?
C1_1 C6_1 1.3900 . ?
C1_1 H1_1 0.9500 . ?
C2_1 C3_1 1.3900 . ?
C2_1 C7_1 1.514(14) . ?
C3_1 C4_1 1.3900 . ?
C3_1 H3_1 0.9500 . ?
C4_1 C5_1 1.3900 . ?
C5_1 C6_1 1.3900 . ?
C5_1 H5_1 0.9500 . ?
C6_1 C8_1 1.521(14) . ?
C9_1 C10_1 1.464(19) . ?
C10_1 C11_1 1.3900 . ?
C10_1 C15_1 1.3900 . ?
C11_1 C12_1 1.3900 . ?
C11_1 H11_1 0.9500 . ?
C12_1 C13_1 1.3900 . ?
C12_1 H12_1 0.9500 . ?
C13_1 C14_1 1.3900 . ?
C13_1 H13_1 0.9500 . ?
C14_1 C15_1 1.3900 . ?
C14_1 H14_1 0.9500 . ?
C15_1 H15_1 0.9500 . ?
O1_2 C7_2 1.282(13) . ?
O2_2 C7_2 1.279(13) . ?
O3_2 C8_2 1.289(13) . ?
O4_2 C8_2 1.268(13) . ?
N1_2 C4_2 1.58(3) . ?
C1_2 C2_2 1.3900 . ?
C1_2 C6_2 1.3900 . ?
C1_2 H1_2 0.9500 . ?
C2_2 C3_2 1.3900 . ?
C2_2 C7_2 1.510(13) . ?
C3_2 C4_2 1.3900 . ?
C3_2 H3_2 0.9500 . ?
C4_2 C5_2 1.3900 . ?
C5_2 C6_2 1.3900 . ?
C5_2 H5_2 0.9500 . ?
C6_2 C8_2 1.494(13) . ?
O1_3 C7_3 1.264(14) . ?
O2_3 C7_3 1.275(13) . ?
O3_3 C8_3 1.261(13) . ?
O4_3 C8_3 1.268(14) . ?
N1_3 C4_3 1.51(2) . ?
C1_3 C2_3 1.3900 . ?
C1_3 C6_3 1.3900 . ?
C1_3 H1_3 0.9500 . ?
C2_3 C3_3 1.3900 . ?
C2_3 C7_3 1.483(13) . ?
C3_3 C4_3 1.3900 . ?
C3_3 H3_3 0.9500 . ?
C4_3 C5_3 1.3900 . ?
C5_3 C6_3 1.3900 . ?
C5_3 H5_3 0.9500 . ?
C6_3 C8_3 1.503(13) . ?
