#------------------------------------------------------------------------------
#$Date: 2019-11-24 21:01:40 +0200 (Sun, 24 Nov 2019) $
#$Revision: 239407 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/66/4516618.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_4516618
loop_
_publ_author_name
'Elsaidi, Sameh K.'
'Mohamed, Mona H.'
'Loring, John S.'
'McGrail, Bernard Pete'
'Thallapally, Praveen K.'
_publ_section_title
;
 Coordination Covalent Frameworks: A New Route for Synthesis and Expansion
 of Functional Porous Materials.
;
_journal_issue                   42
_journal_name_full               'ACS applied materials & interfaces'
_journal_page_first              28424
_journal_page_last               28427
_journal_paper_doi               10.1021/acsami.6b11116
_journal_volume                  8
_journal_year                    2016
_chemical_formula_sum            'C53.25 H44 Cl9 Cr3 N10.5 O44.92'
_chemical_formula_weight         2024.71
_space_group_IT_number           160
_space_group_name_Hall           'R 3 -2"'
_space_group_name_H-M_alt        'R 3 m :H'
_symmetry_cell_setting           trigonal
_symmetry_space_group_name_H-M   'R 3 m :H'
_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                 90.00
_cell_angle_gamma                120.00
_cell_formula_units_Z            3
_cell_length_a                   15.2032(6)
_cell_length_b                   15.2032(6)
_cell_length_c                   46.090(2)
_cell_measurement_temperature    100(2)
_cell_volume                     9225.9(7)
_computing_cell_refinement       'APEX2 (Bruker, 2010); SAINT (Bruker, 2009)'
_computing_data_collection       'APEX2 (Bruker, 2010)'
_computing_data_reduction        'SAINT (Bruker, 2009);XPREP(Sheldrick,2008)'
_computing_publication_material  'OLEX2 (Dolomanov,2009)'
_computing_structure_refinement  'SHELXTL (Sheldrick, 2008), OLEX2 (2009)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      100(2)
_diffrn_measured_fraction_theta_full 0.974
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Bruker D8 Venture PHOTON 100 CMOS'
_diffrn_measurement_method       'omega scans'
_diffrn_radiation_monochromator  mirrors
_diffrn_radiation_source         'INCOATEC Imus micro-focus source'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0000
_diffrn_reflns_av_sigmaI/netI    0.1091
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       51
_diffrn_reflns_limit_l_min       -53
_diffrn_reflns_number            14040
_diffrn_reflns_theta_full        65.88
_diffrn_reflns_theta_max         65.88
_diffrn_reflns_theta_min         3.87
_exptl_absorpt_coefficient_mu    4.564
_exptl_absorpt_correction_T_max  0.3833
_exptl_absorpt_correction_T_min  0.3320
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS; (Sheldrick, 2003)'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.093
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             3064
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.26
_refine_diff_density_max         0.992
_refine_diff_density_min         -0.718
_refine_diff_density_rms         0.141
_refine_ls_abs_structure_details 'Flack H D (1983), Acta Cryst. A39, 876-881'
_refine_ls_abs_structure_Flack   0.073(12)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     258
_refine_ls_number_reflns         14040
_refine_ls_number_restraints     21
_refine_ls_restrained_S_all      1.065
_refine_ls_R_factor_all          0.1374
_refine_ls_R_factor_gt           0.1109
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.1704P)²+44.8317P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2833
_refine_ls_wR_factor_ref         0.3143
_reflns_number_gt                10805
_reflns_number_total             14040
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            am6b11116_si_002.cif
_cod_data_source_block           shelxl
_cod_original_cell_volume        9225.8(7)
_cod_original_sg_symbol_H-M      R3m
_cod_original_formula_sum        'C53.25 H44 Cl9 Cr3 N10.50 O44.92'
_cod_database_code               4516618
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'-y, -x, z'
'-x+y, y, z'
'x, x-y, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'-y+2/3, -x+1/3, z+1/3'
'-x+y+2/3, y+1/3, z+1/3'
'x+2/3, x-y+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-y+1/3, -x+2/3, z+2/3'
'-x+y+1/3, y+2/3, z+2/3'
'x+1/3, x-y+2/3, z+2/3'
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 0.92791(4) 0.07209(4) 0.33046(3) 0.0460(3) Uani 1 2 d S
O5 O 1.0000 0.0000 0.33007(16) 0.0441(17) Uani 1 6 d S
O1 O 0.8335(3) -0.0110(3) 0.29967(9) 0.0754(12) Uani 1 1 d .
C1 C 0.8101(6) -0.0950(3) 0.28909(16) 0.0560(19) Uani 1 2 d SU
C2 C 0.7519(6) -0.1241(3) 0.2624(2) 0.068(2) Uani 1 2 d SU
C3 C 0.7265(7) -0.2139(6) 0.24839(17) 0.098(2) Uani 1 1 d .
H3 H 0.7466 -0.2579 0.2569 0.118 Uiso 1 1 calc R
C4 C 0.6731(6) -0.2431(6) 0.22251(18) 0.100(3) Uani 1 1 d .
H4 H 0.6540 -0.3067 0.2137 0.120 Uiso 1 1 calc R
C5 C 0.6495(9) -0.1753(4) 0.2104(2) 0.096(3) Uani 1 2 d S
N1 N 0.5926(8) -0.2037(4) 0.18221(19) 0.098(3) Uani 1 2 d S
H1A H 0.5294 -0.2581 0.1850 0.147 Uiso 0.50 1 calc PR
H1B H 0.6266 -0.2200 0.1690 0.147 Uiso 0.50 1 calc PR
H1C H 0.5871 -0.1504 0.1755 0.147 Uiso 0.50 1 calc PR
O3 O 0.8321(3) -0.0116(3) 0.36085(8) 0.0570(9) Uani 1 1 d .
C6 C 0.8063(5) -0.0968(3) 0.37045(15) 0.0480(17) Uani 1 2 d S
C7 C 0.7350(5) -0.1325(3) 0.39647(16) 0.0535(18) Uani 1 2 d S
C8 C 0.7064(6) -0.2224(6) 0.40850(19) 0.094(2) Uani 1 1 d .
H8 H 0.7285 -0.2658 0.4006 0.112 Uiso 1 1 calc R
C9 C 0.6445(7) -0.2517(6) 0.4324(2) 0.107(3) Uani 1 1 d .
H9 H 0.6261 -0.3153 0.4411 0.128 Uiso 1 1 calc R
C10 C 0.6087(7) -0.1956(3) 0.44405(18) 0.065(2) Uani 1 2 d S
N2 N 0.5391(6) -0.2305(3) 0.46765(18) 0.087(2) Uani 1 2 d S
H2A H 0.4823 -0.2893 0.4626 0.130 Uiso 0.50 1 calc PR
H2B H 0.5219 -0.1827 0.4721 0.130 Uiso 0.50 1 calc PR
H2C H 0.5684 -0.2417 0.4833 0.130 Uiso 0.50 1 calc PR
Cl1 Cl 0.93815(10) 0.06185(10) 0.45220(7) 0.1383(15) Uani 1 2 d S
C16 C 1.0000 0.0000 0.4628(5) 0.089(5) Uani 1 6 d S
H16 H 1.0000 0.0000 0.4845 0.107 Uiso 1 6 calc SR
Cl4 Cl 0.4556(5) -0.2722(3) 0.2582(2) 0.276(4) Uani 1 2 d S
C12 C 0.3333 -0.3333 0.2431(6) 0.135(9) Uani 1 6 d S
H12 H 0.3333 -0.3333 0.2214 0.162 Uiso 1 6 calc SR
Cl2 Cl 1.0000 0.0000 0.2371(2) 0.139(3) Uani 0.75 6 d SPD
Cl3 Cl 0.9396(3) 0.0604(3) 0.1892(3) 0.254(5) Uani 0.67 2 d SPDU
C13 C 1.0000 0.0000 0.1996(5) 0.301(9) Uiso 0.75 6 d SPDU
C19 C 1.0000 0.0000 0.1851(19) 0.301(9) Uiso 0.25 6 d SPD
Cl15 Cl 1.0000 0.0000 0.1470(19) 0.301(9) Uiso 0.25 6 d SPD
O4 O 0.84996(18) 0.15004(18) 0.33029(13) 0.0667(14) Uani 1 2 d SDU
C11 C 0.8176(10) 0.1824(10) 0.3535(6) 0.121(8) Uani 0.50 2 d SPU
C15 C 0.7412(14) 0.095(2) 0.3288(10) 0.071(10) Uiso 0.15 1 d PD
C29 C 0.8192(16) 0.1808(16) 0.3059(8) 0.087(13) Uiso 0.20 2 d SPD
O10 O 0.7354(10) 0.1301(11) 0.4711(3) 0.127(4) Uani 0.50 1 d PD
N18 N 0.7872(14) 0.2128(14) 0.4611(9) 0.21(2) Uiso 0.25 2 d SPD
O31 O 0.757(2) 0.243(2) 0.4411(12) 0.21(2) Uiso 0.25 2 d SPD
C28 C 0.5314(17) 0.063(3) 0.4136(10) 0.093(12) Uiso 0.25 2 d SPD
O1G O 0.5223(17) 0.045(3) 0.3835(10) 0.159(15) Uiso 0.25 2 d SPD
C1K C 0.529(2) 0.059(4) 0.2428(12) 0.108(18) Uiso 0.25 2 d SPD
O1M O 0.5682(15) 0.136(3) 0.2225(9) 0.133(12) Uiso 0.25 2 d SPD
N3 N 0.3333 -0.3333 0.4261(8) 0.090(9) Uani 0.50 6 d SP
O7 O 0.3787(8) -0.2426(16) 0.4255(5) 0.134(6) Uiso 0.50 2 d SP
N4 N 0.4580(4) -0.0840(8) 0.1765(2) 0.091(2) Uiso 1 2 d S
O8 O 0.5494(5) -0.0370(5) 0.17148(12) 0.1132(17) Uani 1 1 d .
O9 O 0.4148(3) -0.1704(6) 0.18499(15) 0.092(2) Uani 1 2 d S
N5 N 0.6667 0.3333 0.1911(14) 0.088(18) Uiso 0.25 6 d SPD
O12 O 0.6179(6) 0.2358(13) 0.1923(6) 0.086(7) Uiso 0.25 2 d SPD
O6 O 0.4514(3) -0.0972(7) 0.4765(2) 0.129(3) Uiso 1 2 d S
C14 C 0.8084(7) 0.1916(7) 0.1722(5) 0.171(6) Uiso 1 2 d S
C17 C 0.6967(12) 0.3033(12) 0.1880(6) 0.062(8) Uiso 0.25 2 d SPD
O15 O 0.6667 0.3333 0.1654(4) 0.102(4) Uiso 0.75 6 d SPD
O13 O 0.5331(9) 0.0662(18) 0.4372(6) 0.156(7) Uiso 0.50 2 d SP
O19 O 0.6087(18) -0.031(2) 0.3246(6) 0.126(7) Uiso 0.25 1 d P
O1E O 0.595(2) -0.101(2) 0.3283(7) 0.125(8) Uiso 0.25 1 d P
O1F O 0.5083(9) 0.0166(18) 0.2496(5) 0.134(7) Uiso 0.50 2 d SP
O1H O 0.7844(17) 0.2156(17) 0.2611(13) 0.151(14) Uiso 0.25 2 d SP
O1I O 0.7941(19) 0.2059(19) 0.2364(13) 0.159(15) Uiso 0.25 2 d SP
O27 O 0.491(5) -0.255(3) 0.3756(18) 0.23(3) Uiso 0.25 2 d SP
O11 O 0.6667 0.3333 0.385(3) 0.18(4) Uiso 0.25 6 d SP
O16 O 0.6667 0.3333 0.4032(19) 0.077(18) Uiso 0.17 6 d SP
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'
Cl Cl 0.3639 0.7018 '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
O5 Cr1 O3 95.04(19) . 4_665
O5 Cr1 O3 95.04(19) . .
O3 Cr1 O3 88.1(2) 4_665 .
O5 Cr1 O1 94.0(2) . 4_665
O3 Cr1 O1 91.82(17) 4_665 4_665
O3 Cr1 O1 170.96(16) . 4_665
O5 Cr1 O1 94.0(2) . .
O3 Cr1 O1 170.96(16) 4_665 .
O3 Cr1 O1 91.83(17) . .
O1 Cr1 O1 86.8(3) 4_665 .
O5 Cr1 O4 179.2(3) . .
O3 Cr1 O4 85.51(16) 4_665 .
O3 Cr1 O4 85.51(16) . .
O1 Cr1 O4 85.48(17) 4_665 .
O1 Cr1 O4 85.48(17) . .
Cr1 O5 Cr1 119.993(10) . 3_765
Cr1 O5 Cr1 119.993(10) . 2_645
Cr1 O5 Cr1 119.988(10) 3_765 2_645
C1 O1 Cr1 133.4(4) . .
O1 C1 O1 124.6(7) . 6_545
O1 C1 C2 117.7(3) . .
O1 C1 C2 117.7(3) 6_545 .
C3 C2 C3 116.5(8) 6_545 .
C3 C2 C1 121.7(4) 6_545 .
C3 C2 C1 121.7(4) . .
C2 C3 C4 123.3(7) . .
C2 C3 H3 118.3 . .
C4 C3 H3 118.3 . .
C5 C4 C3 116.2(7) . .
C5 C4 H4 121.9 . .
C3 C4 H4 121.9 . .
C4 C5 C4 124.3(9) . 6_545
C4 C5 N1 117.9(4) . .
C4 C5 N1 117.9(4) 6_545 .
C5 N1 H1A 109.5 . .
C5 N1 H1B 109.5 . .
H1A N1 H1B 109.5 . .
C5 N1 H1C 109.5 . .
H1A N1 H1C 109.5 . .
H1B N1 H1C 109.5 . .
C6 O3 Cr1 132.9(4) . .
O3 C6 O3 126.2(7) . 6_545
O3 C6 C7 116.9(3) . .
O3 C6 C7 116.9(3) 6_545 .
C8 C7 C8 119.5(8) . 6_545
C8 C7 C6 120.2(4) . .
C8 C7 C6 120.2(4) 6_545 .
C7 C8 C9 119.2(7) . .
C7 C8 H8 120.4 . .
C9 C8 H8 120.4 . .
C10 C9 C8 123.3(7) . .
C10 C9 H9 118.4 . .
C8 C9 H9 118.4 . .
C9 C10 C9 115.3(9) . 6_545
C9 C10 N2 122.4(4) . .
C9 C10 N2 122.4(4) 6_545 .
C10 N2 H2A 109.5 . .
C10 N2 H2B 109.5 . .
H2A N2 H2B 109.5 . .
C10 N2 H2C 109.5 . .
H2A N2 H2C 109.5 . .
H2B N2 H2C 109.5 . .
Cl1 C16 Cl1 112.1(6) 2_645 3_765
Cl1 C16 Cl1 112.1(6) 2_645 .
Cl1 C16 Cl1 112.1(6) 3_765 .
Cl1 C16 H16 106.7 2_645 .
Cl1 C16 H16 106.7 3_765 .
Cl1 C16 H16 106.7 . .
Cl4 C12 Cl4 105.2(10) 2_545 3_655
Cl4 C12 Cl4 105.2(10) 2_545 .
Cl4 C12 Cl4 105.2(10) 3_655 .
Cl4 C12 H12 113.5 2_545 .
Cl4 C12 H12 113.5 3_655 .
Cl4 C12 H12 113.5 . .
C19 Cl3 C13 23(3) . .
C19 C13 Cl3 73.3(9) . .
C19 C13 Cl3 73.3(9) . 2_645
Cl3 C13 Cl3 112.1(8) . 2_645
C19 C13 Cl3 73.3(9) . 3_765
Cl3 C13 Cl3 112.1(8) . 3_765
Cl3 C13 Cl3 112.1(8) 2_645 3_765
C19 C13 Cl2 180.000(10) . .
Cl3 C13 Cl2 106.7(9) . .
Cl3 C13 Cl2 106.7(9) 2_645 .
Cl3 C13 Cl2 106.7(9) 3_765 .
C13 C19 Cl3 83(3) . 3_765
C13 C19 Cl3 83(3) . 2_645
Cl3 C19 Cl3 118.6(13) 3_765 2_645
C13 C19 Cl3 83(3) . .
Cl3 C19 Cl3 118.6(13) 3_765 .
Cl3 C19 Cl3 118.6(13) 2_645 .
C13 C19 Cl15 180.000(13) . .
Cl3 C19 Cl15 97(3) 3_765 .
Cl3 C19 Cl15 97(3) 2_645 .
Cl3 C19 Cl15 97(3) . .
C11 O4 C29 106(2) . .
C11 O4 C15 74.2(19) . .
C29 O4 C15 71(2) . .
C11 O4 C15 74.2(19) . 4_665
C29 O4 C15 71(2) . 4_665
C15 O4 C15 120(3) . 4_665
C11 O4 Cr1 128.4(12) . .
C29 O4 Cr1 126(2) . .
C15 O4 Cr1 119.8(15) . .
C15 O4 Cr1 119.8(15) 4_665 .
O4 C11 C15 54.7(13) . .
O4 C11 C15 54.7(13) . 4_665
C15 C11 C15 95(3) . 4_665
O4 C15 C29 53.2(12) . .
O4 C15 C11 51.1(12) . .
C29 C15 C11 82.6(17) . .
O4 C29 C15 56.0(13) . 4_665
O4 C29 C15 56.0(13) . .
C15 C29 C15 99(3) 4_665 .
O10 N18 O10 118(4) 4_665 .
O10 N18 O31 121(2) 4_665 .
O10 N18 O31 121(2) . .
O13 C28 O1G 172(5) . .
O1F C1K O1M 167(10) . .
O7 N3 O7 119.95(19) 2_545 3_655
O7 N3 O7 119.95(19) 2_545 .
O7 N3 O7 119.95(19) 3_655 .
O9 N4 O8 122.6(5) . .
O9 N4 O8 122.6(5) . 5_655
O8 N4 O8 114.9(11) . 5_655
C17 N5 C17 117(3) . 3_665
C17 N5 C17 117(3) . 2_655
C17 N5 C17 117(3) 3_665 2_655
C17 N5 O15 80(5) . .
C17 N5 O15 80(5) 3_665 .
C17 N5 O15 80(5) 2_655 .
C17 N5 O12 172(8) . 3_665
C17 N5 O12 61.1(4) 3_665 3_665
C17 N5 O12 61.1(4) 2_655 3_665
O15 N5 O12 92(3) . 3_665
C17 N5 O12 61.1(4) . .
C17 N5 O12 61.1(4) 3_665 .
C17 N5 O12 172(8) 2_655 .
O15 N5 O12 92(3) . .
O12 N5 O12 119.8(5) 3_665 .
C17 N5 O12 61.1(4) . 2_655
C17 N5 O12 172(8) 3_665 2_655
C17 N5 O12 61.1(4) 2_655 2_655
O15 N5 O12 92(3) . 2_655
O12 N5 O12 119.8(5) 3_665 2_655
O12 N5 O12 119.8(5) . 2_655
C17 O12 C17 74(3) . 3_665
C17 O12 N5 38.1(19) . .
C17 O12 N5 38.1(19) 3_665 .
C17 O12 O15 47.0(13) . .
C17 O12 O15 47.0(13) 3_665 .
N5 O12 O15 42(3) . .
N5 C17 O12 81(2) . 2_655
N5 C17 O12 81(2) . .
O12 C17 O12 155(4) 2_655 .
N5 C17 O15 63(5) . .
O12 C17 O15 93.5(17) 2_655 .
O12 C17 O15 93.5(17) . .
N5 C17 C17 31.6(15) . 2_655
O12 C17 C17 53.1(17) 2_655 2_655
O12 C17 C17 112.0(18) . 2_655
O15 C17 C17 58.5(13) . 2_655
N5 C17 C17 31.6(15) . 3_665
O12 C17 C17 112.0(18) 2_655 3_665
O12 C17 C17 53.1(17) . 3_665
O15 C17 C17 58.5(13) . 3_665
C17 C17 C17 59.997(13) 2_655 3_665
N5 O15 C17 37.2(17) . .
N5 O15 C17 37.2(17) . 2_655
C17 O15 C17 63(3) . 2_655
N5 O15 C17 37.2(17) . 3_665
C17 O15 C17 63(3) . 3_665
C17 O15 C17 63(3) 2_655 3_665
N5 O15 O12 45.9(9) . 3_665
C17 O15 O12 83(2) . 3_665
C17 O15 O12 39.5(7) 2_655 3_665
C17 O15 O12 39.5(7) 3_665 3_665
N5 O15 O12 46.0(9) . 2_655
C17 O15 O12 39.5(7) . 2_655
C17 O15 O12 39.5(7) 2_655 2_655
C17 O15 O12 83(2) 3_665 2_655
O12 O15 O12 77.0(14) 3_665 2_655
N5 O15 O12 45.9(9) . .
C17 O15 O12 39.5(7) . .
C17 O15 O12 83(2) 2_655 .
C17 O15 O12 39.5(7) 3_665 .
O12 O15 O12 77.0(14) 3_665 .
O12 O15 O12 77.0(14) 2_655 .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cr1 O5 1.8985(10) .
Cr1 O3 1.962(3) 4_665
Cr1 O3 1.962(3) .
Cr1 O1 1.964(4) 4_665
Cr1 O1 1.964(4) .
Cr1 O4 2.052(5) .
O5 Cr1 1.8985(10) 3_765
O5 Cr1 1.8985(10) 2_645
O1 C1 1.241(5) .
C1 O1 1.241(5) 6_545
C1 C2 1.450(12) .
C2 C3 1.379(9) 6_545
C2 C3 1.379(9) .
C3 C4 1.385(9) .
C3 H3 0.9500 .
C4 C5 1.371(8) .
C4 H4 0.9500 .
C5 C4 1.371(8) 6_545
C5 N1 1.498(12) .
N1 H1A 0.9100 .
N1 H1B 0.9100 .
N1 H1C 0.9100 .
O3 C6 1.233(5) .
C6 O3 1.233(5) 6_545
C6 C7 1.523(11) .
C7 C8 1.331(8) .
C7 C8 1.331(8) 6_545
C8 C9 1.372(10) .
C8 H8 0.9500 .
C9 C10 1.331(9) .
C9 H9 0.9500 .
C10 C9 1.331(9) 6_545
C10 N2 1.423(11) .
N2 H2A 0.9100 .
N2 H2B 0.9100 .
N2 H2C 0.9100 .
Cl1 C16 1.700(7) .
C16 Cl1 1.700(7) 2_645
C16 Cl1 1.700(7) 3_765
C16 H16 1.0000 .
Cl4 C12 1.755(13) .
C12 Cl4 1.755(13) 2_545
C12 Cl4 1.755(13) 3_655
C12 H12 1.0000 .
Cl2 C13 1.730(19) .
Cl3 C19 1.601(14) .
Cl3 C13 1.660(9) .
C13 C19 0.67(9) .
C13 Cl3 1.660(9) 2_645
C13 Cl3 1.660(9) 3_765
C19 Cl3 1.601(14) 3_765
C19 Cl3 1.601(14) 2_645
C19 Cl15 1.76(2) .
O4 C11 1.37(2) .
O4 C29 1.384(19) .
O4 C15 1.434(18) .
O4 C15 1.434(18) 4_665
C11 C15 1.69(4) .
C11 C15 1.69(4) 4_665
C15 C29 1.63(4) .
C29 C15 1.63(4) 4_665
O10 N18 1.194(18) .
N18 O10 1.194(18) 4_665
N18 O31 1.22(2) .
C28 O13 1.09(4) .
C28 O1G 1.407(19) .
C1K O1F 0.64(4) .
C1K O1M 1.39(2) .
N3 O7 1.19(2) 2_545
N3 O7 1.19(2) 3_655
N3 O7 1.19(2) .
N4 O9 1.204(11) .
N4 O8 1.225(7) .
N4 O8 1.225(7) 5_655
N5 C17 0.80(4) .
N5 C17 0.80(4) 3_665
N5 C17 0.80(4) 2_655
N5 O15 1.19(6) .
N5 O12 1.285(17) 3_665
N5 O12 1.285(17) .
N5 O12 1.285(17) 2_655
O12 C17 1.140(15) .
O12 C17 1.140(15) 3_665
O12 O15 1.79(3) .
O6 C14 1.48(2) 8_545
C14 O6 1.48(2) 15_654
C17 O12 1.140(15) 2_655
C17 O15 1.308(18) .
C17 C17 1.37(5) 2_655
C17 C17 1.37(5) 3_665
O15 C17 1.308(18) 2_655
O15 C17 1.308(18) 3_665
O15 O12 1.79(3) 3_665
O15 O12 1.79(3) 2_655
O19 O1E 0.98(3) .
O1H O1I 1.17(6) .
O11 O16 0.82(12) .
