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#$Date: 2021-11-23 11:58:34 +0200 (Tue, 23 Nov 2021) $
#$Revision: 270827 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/56/53/1565356.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_1565356
loop_
_publ_author_name
'Sidharth, Thulaseedharan Nair Sailaja'
'Nasani, Rajendar'
'Gupta, Arindam'
'Sooraj, Bhuvanachandran Nair Sreekala'
'Roy, Subhadip'
'Mondal, Arpan'
'Konar, Sanjit'
_publ_section_title
;
 Reversal of magnetic exchange coupling between copper(II) and Blatter
 radical depending on the coordination environment
;
_journal_name_full               'Inorganica Chimica Acta'
_journal_page_first              119395
_journal_paper_doi               10.1016/j.ica.2019.119395
_journal_volume                  503
_journal_year                    2020
_chemical_formula_moiety         'C38 H24 Cu F6 N8, 2(Cl O4), C H4 O'
_chemical_formula_sum            'C39 H28 Cl2 Cu F6 N8 O9'
_chemical_formula_weight         1001.13
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2ybc'
_space_group_name_H-M_alt        'P 1 21/c 1'
_atom_sites_solution_hydrogens   geom
_cell_angle_alpha                90
_cell_angle_beta                 92.042(3)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   8.4593(6)
_cell_length_b                   28.734(2)
_cell_length_c                   16.6377(12)
_cell_measurement_reflns_used    9692
_cell_measurement_temperature    140(2)
_cell_measurement_theta_max      26.47
_cell_measurement_theta_min      2.41
_cell_volume                     4041.5(5)
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_temperature      140.0
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.1043
_diffrn_reflns_av_unetI/netI     0.0504
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            72404
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.409
_exptl_absorpt_coefficient_mu    0.768
_exptl_absorpt_correction_T_max  0.7455
_exptl_absorpt_correction_T_min  0.6530
_exptl_absorpt_correction_type   multi-scan
_exptl_crystal_colour            purple
_exptl_crystal_density_diffrn    1.645
_exptl_crystal_description       0.4mm*0.05mm*0.005mm
_exptl_crystal_F_000             2028
_exptl_crystal_size_max          0.89
_exptl_crystal_size_mid          0.71
_exptl_crystal_size_min          0.59
_refine_diff_density_max         0.955
_refine_diff_density_min         -0.817
_refine_diff_density_rms         0.096
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.056
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     705
_refine_ls_number_reflns         7109
_refine_ls_number_restraints     290
_refine_ls_restrained_S_all      1.116
_refine_ls_R_factor_all          0.0936
_refine_ls_R_factor_gt           0.0637
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0602P)²+16.2022P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1437
_refine_ls_wR_factor_ref         0.1596
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5247
_reflns_number_total             7109
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            ICA-2020-503-119395.cif
_cod_data_source_block           mo_cu_1bl2_0m
_cod_database_code               1565356
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H) groups
2. Restrained distances
 Cl2-O5 \\sim Cl2-O8 \\sim Cl2-O7 \\sim Cl2-O6
 with sigma of 0.02
 O5-O7 \\sim O8-O6 \\sim O5-O6 \\sim O8-O7 \\sim O5-O8 \\sim O7-O6
 with sigma of 0.04
 O6'-O5' \\sim O7'-O8' \\sim O6'-O8' \\sim O7'-O5' \\sim O6'-O7' \\sim O5'-O8'
 with sigma of 0.04
 C29A-C32A \\sim C29A-C1
 with sigma of 0.02
 F22A-C32A \\sim F1-C1
 with sigma of 0.02
 F20A-C32A \\sim F2-C1
 with sigma of 0.02
 C32A-F21A \\sim C1-F3
 with sigma of 0.02
 C29A-F22A \\sim C29A-F1
 with sigma of 0.04
 C29A-F20A \\sim C29A-F2
 with sigma of 0.04
 C29A-F21A \\sim C29A-F3
 with sigma of 0.04
 F22A-F20A \\sim F1-F2
 with sigma of 0.04
 F22A-F21A \\sim F1-F3
 with sigma of 0.04
 F20A-F21A \\sim F2-F3
 with sigma of 0.04
 F21B-C32B \\sim F4-C2
 with sigma of 0.02
 F20B-C32B \\sim F5-C2
 with sigma of 0.02
 F22B-C32B \\sim F6-C2
 with sigma of 0.02
 C29B-C32B \\sim C29B-C2
 with sigma of 0.02
 F21B-F20B \\sim F4-F5
 with sigma of 0.04
 F21B-F22B \\sim F4-F6
 with sigma of 0.04
 F21B-C29B \\sim F4-C29B
 with sigma of 0.04
 F20B-F22B \\sim F5-F6
 with sigma of 0.04
 F20B-C29B \\sim F5-C29B
 with sigma of 0.04
 F22B-C29B \\sim F6-C29B
 with sigma of 0.04
 Cl2'-O6' \\sim Cl2'-O7' \\sim Cl2'-O5' \\sim Cl2'-O8'
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Cl2 \\sim O5 \\sim O8 \\sim O7 \\sim O6: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
Cl2' \\sim O6' \\sim O7' \\sim O5' \\sim O8': within 2A with sigma of 0.04 and
sigma for terminal atoms of 0.08
4. Rigid body (RIGU) restrains
 C29A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 Cl2, O5, O8, O7, O6
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O5, Cl2, O8, O7, O6
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 F22A, F20A, C32A, F21A, C29A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 F1, F2, C1, F3, C29A
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 F21B, F20B, F22B, C32B, C29B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 F4, F5, F6, C2, C29B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 Cl2', O6', O7', O5', O8'
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O5', Cl2', O6', O7', O8'
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Fixed Sof: F21B(0.7) F20B(0.7) F22B(0.7) C32B(0.7) Cl2(0.7) O5(0.7) O8(0.7)
 O7(0.7) O6(0.7) Cl2'(0.3) O6'(0.3) O7'(0.3) O5'(0.3) O8'(0.3) F22A(0.7)
 F20A(0.7) C32A(0.7) F21A(0.7) F1(0.3) F2(0.3) C1(0.3) F3(0.3) F4(0.3) F5(0.3)
 F6(0.3) C2(0.3)
6.a Aromatic/amide H refined with riding coordinates:
 C30B(H30B), C23B(H23B), C20A(H20A), C22B(H22B), C28B(H28B), C27B(H27B),
 C30A(H30A), C27A(H27A), C23A(H23A), C34A(H34A), C20B(H20B), C21B(H21B),
 C21A(H21A), C28A(H28A), C22A(H22A), C35A(H35A), C36A(H36A), C38B(H38B),
 C34B(H34B), C38A(H38A), C36B(H36B), C37A(H37A), C35B(H35B), C37B(H37B)
6.b Idealised Me refined as rotating group:
 C1S(H1SA,H1SB,H1SC)
6.c Idealised tetrahedral OH refined as rotating group:
 O1S(H1S)
;
loop_
_space_group_symop_operation_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_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
Cu1 Cu 0.30361(7) 0.34318(2) 0.39911(3) 0.02155(17) Uani 1 1 d . . . . .
Cl1 Cl 0.68027(16) 0.41875(4) 0.30502(8) 0.0349(3) Uani 1 1 d . . . . .
F21B F 1.0020(8) 0.2740(2) 0.6630(4) 0.0449(13) Uani 0.7 1 d D U P A 1
N2A N 0.2790(5) 0.39947(13) 0.3369(2) 0.0222(9) Uani 1 1 d . . . . .
F20B F 1.1185(6) 0.29437(17) 0.5569(3) 0.0355(11) Uani 0.7 1 d D U P A 1
O3 O 0.6530(5) 0.42490(13) 0.3895(2) 0.0412(10) Uani 1 1 d . . . . .
N1B N 0.1336(5) 0.29963(13) 0.3625(2) 0.0207(8) Uani 1 1 d . . . . .
N1A N 0.3441(4) 0.38719(13) 0.4893(2) 0.0210(8) Uani 1 1 d . . . . .
N4B N 0.5075(4) 0.19916(13) 0.4764(2) 0.0210(8) Uani 1 1 d . . . . .
N2B N 0.4121(5) 0.28635(13) 0.4313(2) 0.0209(8) Uani 1 1 d . . . . .
N3B N 0.3616(5) 0.20508(13) 0.4413(2) 0.0229(9) Uani 1 1 d . . . . .
N4A N 0.1704(5) 0.48383(13) 0.2822(2) 0.0221(9) Uani 1 1 d . . . . .
O1 O 0.5953(5) 0.45407(13) 0.2604(2) 0.0452(10) Uani 1 1 d . . . . .
N3A N 0.2273(5) 0.47995(13) 0.3597(2) 0.0245(9) Uani 1 1 d . . . . .
O4 O 0.6265(5) 0.37333(14) 0.2810(3) 0.0557(12) Uani 1 1 d . . . . .
O2 O 0.8467(5) 0.42302(15) 0.2927(3) 0.0583(12) Uani 1 1 d . . . . .
O1S O -0.0094(5) 0.40635(16) 0.4563(3) 0.0493(11) Uani 1 1 d . . . . .
H1S H -0.0717 0.4140 0.4181 0.074 Uiso 1 1 calc GR . . . .
C26B C 0.5599(5) 0.28043(15) 0.4672(3) 0.0200(10) Uani 1 1 d . . . . .
C24B C 0.1640(5) 0.25512(16) 0.3837(3) 0.0202(10) Uani 1 1 d . . . . .
C31A C 0.1776(5) 0.44747(16) 0.2276(3) 0.0218(10) Uani 1 1 d . . . . .
C30B C 0.7579(6) 0.22999(16) 0.5309(3) 0.0223(10) Uani 1 1 d . . . . .
H30B H 0.7919 0.2001 0.5485 0.027 Uiso 1 1 calc R . . . .
C31B C 0.6103(6) 0.23586(15) 0.4926(3) 0.0201(10) Uani 1 1 d . . . . .
C26A C 0.2356(5) 0.40445(16) 0.2568(3) 0.0214(10) Uani 1 1 d . . . . .
C25B C 0.3227(6) 0.24780(15) 0.4217(3) 0.0205(10) Uani 1 1 d . . . . .
C25A C 0.2738(5) 0.43836(15) 0.3824(3) 0.0203(10) Uani 1 1 d . . . . .
C24A C 0.3235(5) 0.43203(16) 0.4677(3) 0.0206(10) Uani 1 1 d . . . . .
F22B F 1.0738(6) 0.22264(18) 0.5778(4) 0.0510(11) Uani 0.7 1 d D U P A 1
C23B C 0.0534(6) 0.22005(17) 0.3712(3) 0.0252(11) Uani 1 1 d . . . . .
H23B H 0.0775 0.1888 0.3859 0.030 Uiso 1 1 calc R . . . .
C20A C 0.3822(6) 0.37694(17) 0.5658(3) 0.0253(11) Uani 1 1 d . . . . .
H20A H 0.3966 0.3453 0.5808 0.030 Uiso 1 1 calc R . . . .
C22B C -0.0927(6) 0.23139(17) 0.3367(3) 0.0276(11) Uani 1 1 d . . . . .
H22B H -0.1712 0.2081 0.3284 0.033 Uiso 1 1 calc R . . . .
C28B C 0.8080(6) 0.31231(16) 0.5149(3) 0.0241(11) Uani 1 1 d . . . . .
H28B H 0.8771 0.3381 0.5224 0.029 Uiso 1 1 calc R . . . .
C27B C 0.6635(6) 0.31808(16) 0.4768(3) 0.0243(11) Uani 1 1 d . . . . .
H27B H 0.6334 0.3478 0.4566 0.029 Uiso 1 1 calc R . . . .
C33A C 0.1009(6) 0.52874(16) 0.2641(3) 0.0251(11) Uani 1 1 d . . . . .
C30A C 0.1339(6) 0.45273(17) 0.1458(3) 0.0257(11) Uani 1 1 d . . . . .
H30A H 0.0944 0.4816 0.1257 0.031 Uiso 1 1 calc R . . . .
C27A C 0.2520(6) 0.36724(16) 0.2032(3) 0.0263(11) Uani 1 1 d . . . . .
H27A H 0.2936 0.3383 0.2220 0.032 Uiso 1 1 calc R . . . .
C23A C 0.3412(6) 0.46812(17) 0.5230(3) 0.0286(12) Uani 1 1 d . . . . .
H23A H 0.3263 0.4996 0.5069 0.034 Uiso 1 1 calc R . . . .
C34A C -0.0546(6) 0.53130(19) 0.2351(3) 0.0321(12) Uani 1 1 d . . . . .
H34A H -0.1133 0.5039 0.2226 0.039 Uiso 1 1 calc R . . . .
C29A C 0.1498(6) 0.41517(19) 0.0955(3) 0.0313(10) Uani 1 1 d D U . . .
C20B C -0.0086(6) 0.31018(17) 0.3285(3) 0.0253(11) Uani 1 1 d . . . . .
H20B H -0.0303 0.3415 0.3136 0.030 Uiso 1 1 calc R . . . .
C33B C 0.5521(6) 0.15083(16) 0.4858(3) 0.0264(11) Uani 1 1 d . . . . .
C21B C -0.1235(6) 0.27696(18) 0.3146(3) 0.0286(11) Uani 1 1 d . . . . .
H21B H -0.2227 0.2852 0.2901 0.034 Uiso 1 1 calc R . . . .
C21A C 0.4013(6) 0.41078(17) 0.6236(3) 0.0289(11) Uani 1 1 d . . . . .
H21A H 0.4281 0.4025 0.6776 0.035 Uiso 1 1 calc R . . . .
C28A C 0.2080(6) 0.37262(17) 0.1237(3) 0.0281(11) Uani 1 1 d . . . . .
H28A H 0.2173 0.3472 0.0876 0.034 Uiso 1 1 calc R . . . .
C29B C 0.8536(6) 0.26819(17) 0.5429(3) 0.0255(9) Uani 1 1 d D U . . .
C22A C 0.3814(6) 0.45690(18) 0.6027(3) 0.0317(12) Uani 1 1 d . . . . .
H22A H 0.3948 0.4807 0.6420 0.038 Uiso 1 1 calc R . . . .
C35A C -0.1218(7) 0.5750(2) 0.2250(3) 0.0400(15) Uani 1 1 d . . . . .
H35A H -0.2280 0.5776 0.2050 0.048 Uiso 1 1 calc R . . . .
C36A C -0.0369(8) 0.6143(2) 0.2434(3) 0.0454(16) Uani 1 1 d . . . . .
H36A H -0.0855 0.6440 0.2369 0.055 Uiso 1 1 calc R . . . .
C32B C 1.0111(10) 0.2645(4) 0.5857(6) 0.0343(11) Uani 0.7 1 d D U P A 1
C38B C 0.5595(7) 0.12418(18) 0.4166(4) 0.0374(13) Uani 1 1 d . . . . .
H38B H 0.5392 0.1377 0.3652 0.045 Uiso 1 1 calc R . . . .
C34B C 0.5828(6) 0.13231(18) 0.5612(3) 0.0352(13) Uani 1 1 d . . . . .
H34B H 0.5791 0.1511 0.6080 0.042 Uiso 1 1 calc R . . . .
C38A C 0.1894(7) 0.56795(18) 0.2817(3) 0.0361(13) Uani 1 1 d . . . . .
H38A H 0.2964 0.5654 0.3005 0.043 Uiso 1 1 calc R . . . .
C36B C 0.6264(7) 0.0586(2) 0.4987(5) 0.0521(17) Uani 1 1 d . . . . .
H36B H 0.6521 0.0265 0.5034 0.062 Uiso 1 1 calc R . . . .
C37A C 0.1185(8) 0.61144(19) 0.2712(3) 0.0452(16) Uani 1 1 d . . . . .
H37A H 0.1769 0.6390 0.2832 0.054 Uiso 1 1 calc R . . . .
C35B C 0.6195(7) 0.0850(2) 0.5665(4) 0.0463(16) Uani 1 1 d . . . . .
H35B H 0.6398 0.0711 0.6177 0.056 Uiso 1 1 calc R . . . .
C37B C 0.5971(8) 0.0772(2) 0.4239(4) 0.0491(16) Uani 1 1 d . . . . .
H37B H 0.6025 0.0582 0.3774 0.059 Uiso 1 1 calc R . . . .
C1S C -0.0509(8) 0.4303(2) 0.5271(4) 0.0493(16) Uani 1 1 d . . . . .
H1SA H -0.0322 0.4637 0.5203 0.074 Uiso 1 1 calc GR . . . .
H1SB H 0.0139 0.4187 0.5729 0.074 Uiso 1 1 calc GR . . . .
H1SC H -0.1629 0.4249 0.5370 0.074 Uiso 1 1 calc GR . . . .
Cl2 Cl 0.4695(7) 0.2222(2) 0.2138(4) 0.0410(10) Uani 0.7 1 d D U P B 1
O5 O 0.4164(7) 0.2447(2) 0.1402(4) 0.0609(14) Uani 0.7 1 d D U P B 1
O8 O 0.6148(8) 0.2002(3) 0.1958(4) 0.0647(16) Uani 0.7 1 d D U P B 1
O7 O 0.3463(9) 0.1905(3) 0.2353(6) 0.0533(18) Uani 0.7 1 d D U P B 1
O6 O 0.4902(8) 0.2582(3) 0.2727(4) 0.0630(15) Uani 0.7 1 d D U P B 1
Cl2' Cl 0.4672(16) 0.2191(5) 0.2212(8) 0.0378(19) Uani 0.3 1 d D U P C 2
O6' O 0.3652(16) 0.2576(5) 0.2186(8) 0.055(2) Uani 0.3 1 d D U P C 2
O7' O 0.5606(13) 0.2243(4) 0.2943(6) 0.034(2) Uani 0.3 1 d D U P C 2
O5' O 0.5576(17) 0.2071(5) 0.1562(8) 0.049(2) Uani 0.3 1 d D U P C 2
O8' O 0.3793(19) 0.1780(5) 0.2368(11) 0.040(2) Uani 0.3 1 d D U P C 2
F22A F 0.0354(7) 0.4579(2) -0.0131(3) 0.0534(13) Uani 0.7 1 d D U P D 1
F20A F 0.0015(7) 0.38401(19) -0.0150(3) 0.0541(12) Uani 0.7 1 d D U P D 1
C32A C 0.1045(13) 0.4188(4) 0.0079(5) 0.0420(11) Uani 0.7 1 d D U P D 1
F21A F 0.2245(6) 0.4112(2) -0.0378(3) 0.0599(12) Uani 0.7 1 d D U P D 1
F1 F 0.2120(14) 0.4489(5) -0.0303(6) 0.0488(19) Uani 0.3 1 d D U P D 2
F2 F -0.0289(14) 0.4461(5) -0.0055(8) 0.048(2) Uani 0.3 1 d D U P D 2
C1 C 0.110(2) 0.4221(7) 0.0076(8) 0.0426(17) Uani 0.3 1 d D U P D 2
F3 F 0.1025(17) 0.3839(4) -0.0334(7) 0.052(2) Uani 0.3 1 d D U P D 2
F4 F 1.0323(12) 0.2203(3) 0.6243(6) 0.0318(17) Uani 0.3 1 d D U P A 2
F5 F 1.0089(17) 0.2921(4) 0.6596(7) 0.0278(19) Uani 0.3 1 d D U P A 2
F6 F 1.1320(13) 0.2741(4) 0.5538(7) 0.0328(19) Uani 0.3 1 d D U P A 2
C2 C 1.0054(18) 0.2631(7) 0.5934(10) 0.0277(15) Uani 0.3 1 d D U P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0171 0.0103 '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'
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
N2A Cu1 N1B 107.53(16) . .
N2A Cu1 N1A 83.31(15) . .
N2A Cu1 N2B 153.61(16) . .
N1A Cu1 N1B 137.54(16) . .
N2B Cu1 N1B 83.35(16) . .
N2B Cu1 N1A 105.14(15) . .
O1 Cl1 O3 108.8(2) . .
O1 Cl1 O2 109.9(3) . .
O4 Cl1 O3 108.8(3) . .
O4 Cl1 O1 110.6(3) . .
O4 Cl1 O2 109.9(3) . .
O2 Cl1 O3 108.7(3) . .
C26A N2A Cu1 128.8(3) . .
C25A N2A Cu1 113.4(3) . .
C25A N2A C26A 116.3(4) . .
C24B N1B Cu1 112.8(3) . .
C20B N1B Cu1 127.9(3) . .
C20B N1B C24B 118.9(4) . .
C24A N1A Cu1 113.1(3) . .
C20A N1A Cu1 127.6(3) . .
C20A N1A C24A 119.3(4) . .
N3B N4B C31B 122.9(4) . .
N3B N4B C33B 113.4(4) . .
C31B N4B C33B 123.3(4) . .
C26B N2B Cu1 129.6(3) . .
C25B N2B Cu1 113.7(3) . .
C25B N2B C26B 116.6(4) . .
C25B N3B N4B 116.2(4) . .
N3A N4A C31A 122.3(4) . .
N3A N4A C33A 113.4(4) . .
C31A N4A C33A 124.2(4) . .
C25A N3A N4A 116.1(4) . .
C1S O1S H1S 109.5 . .
N2B C26B C31B 120.2(4) . .
N2B C26B C27B 120.7(4) . .
C27B C26B C31B 119.1(4) . .
N1B C24B C25B 114.1(4) . .
N1B C24B C23B 121.9(4) . .
C23B C24B C25B 124.0(4) . .
N4A C31A C26A 117.2(4) . .
N4A C31A C30A 122.5(4) . .
C30A C31A C26A 120.3(4) . .
C31B C30B H30B 120.5 . .
C29B C30B H30B 120.5 . .
C29B C30B C31B 118.9(4) . .
N4B C31B C26B 116.8(4) . .
N4B C31B C30B 122.9(4) . .
C30B C31B C26B 120.3(4) . .
N2A C26A C31A 120.1(4) . .
N2A C26A C27A 120.5(4) . .
C27A C26A C31A 119.4(4) . .
N2B C25B C24B 115.5(4) . .
N3B C25B N2B 127.3(4) . .
N3B C25B C24B 117.2(4) . .
N2A C25A C24A 115.0(4) . .
N3A C25A N2A 127.4(4) . .
N3A C25A C24A 117.5(4) . .
N1A C24A C25A 113.8(4) . .
N1A C24A C23A 121.8(4) . .
C23A C24A C25A 124.3(4) . .
C24B C23B H23B 120.7 . .
C22B C23B C24B 118.7(5) . .
C22B C23B H23B 120.7 . .
N1A C20A H20A 119.0 . .
N1A C20A C21A 122.0(5) . .
C21A C20A H20A 119.0 . .
C23B C22B H22B 120.3 . .
C21B C22B C23B 119.4(5) . .
C21B C22B H22B 120.3 . .
C27B C28B H28B 120.1 . .
C27B C28B C29B 119.7(4) . .
C29B C28B H28B 120.1 . .
C26B C27B H27B 119.8 . .
C28B C27B C26B 120.4(4) . .
C28B C27B H27B 119.8 . .
C34A C33A N4A 119.6(4) . .
C38A C33A N4A 118.1(5) . .
C38A C33A C34A 122.1(5) . .
C31A C30A H30A 120.8 . .
C29A C30A C31A 118.5(4) . .
C29A C30A H30A 120.8 . .
C26A C27A H27A 120.0 . .
C28A C27A C26A 119.9(4) . .
C28A C27A H27A 120.0 . .
C24A C23A H23A 120.9 . .
C24A C23A C22A 118.2(4) . .
C22A C23A H23A 120.9 . .
C33A C34A H34A 121.0 . .
C35A C34A C33A 118.1(5) . .
C35A C34A H34A 121.0 . .
C30A C29A C28A 121.7(5) . .
C30A C29A C32A 120.7(6) . .
C30A C29A C1 117.7(9) . .
C28A C29A C32A 117.6(6) . .
C28A C29A C1 120.6(8) . .
N1B C20B H20B 119.0 . .
N1B C20B C21B 122.0(5) . .
C21B C20B H20B 119.0 . .
C38B C33B N4B 117.4(4) . .
C34B C33B N4B 120.6(5) . .
C34B C33B C38B 122.0(5) . .
C22B C21B H21B 120.4 . .
C20B C21B C22B 119.2(5) . .
C20B C21B H21B 120.4 . .
C20A C21A H21A 120.2 . .
C20A C21A C22A 119.6(5) . .
C22A C21A H21A 120.2 . .
C27A C28A C29A 120.3(4) . .
C27A C28A H28A 119.8 . .
C29A C28A H28A 119.8 . .
C30B C29B C28B 121.4(4) . .
C30B C29B C32B 121.6(6) . .
C30B C29B C2 119.1(9) . .
C28B C29B C32B 117.0(6) . .
C28B C29B C2 119.3(9) . .
C23A C22A H22A 120.5 . .
C21A C22A C23A 119.0(5) . .
C21A C22A H22A 120.5 . .
C34A C35A H35A 119.6 . .
C36A C35A C34A 120.8(6) . .
C36A C35A H35A 119.6 . .
C35A C36A H36A 119.6 . .
C35A C36A C37A 120.7(5) . .
C37A C36A H36A 119.6 . .
F21B C32B F20B 106.1(8) . .
F21B C32B F22B 108.7(7) . .
F21B C32B C29B 111.6(7) . .
F20B C32B C29B 112.8(7) . .
F22B C32B F20B 105.4(7) . .
F22B C32B C29B 111.8(8) . .
C33B C38B H38B 120.6 . .
C33B C38B C37B 118.7(6) . .
C37B C38B H38B 120.6 . .
C33B C34B H34B 121.0 . .
C33B C34B C35B 117.9(6) . .
C35B C34B H34B 121.0 . .
C33A C38A H38A 120.7 . .
C33A C38A C37A 118.6(6) . .
C37A C38A H38A 120.7 . .
C35B C36B H36B 119.2 . .
C35B C36B C37B 121.6(5) . .
C37B C36B H36B 119.2 . .
C36A C37A C38A 119.7(6) . .
C36A C37A H37A 120.1 . .
C38A C37A H37A 120.1 . .
C34B C35B H35B 119.8 . .
C36B C35B C34B 120.3(6) . .
C36B C35B H35B 119.8 . .
C38B C37B H37B 120.3 . .
C36B C37B C38B 119.5(6) . .
C36B C37B H37B 120.3 . .
O1S C1S H1SA 109.5 . .
O1S C1S H1SB 109.5 . .
O1S C1S H1SC 109.5 . .
H1SA C1S H1SB 109.5 . .
H1SA C1S H1SC 109.5 . .
H1SB C1S H1SC 109.5 . .
O8 Cl2 O5 105.4(6) . .
O8 Cl2 O7 114.3(6) . .
O8 Cl2 O6 112.2(6) . .
O7 Cl2 O5 106.8(6) . .
O6 Cl2 O5 106.4(6) . .
O6 Cl2 O7 111.0(6) . .
O6' Cl2' O7' 105.3(11) . .
O6' Cl2' O8' 109.6(12) . .
O5' Cl2' O6' 121.8(13) . .
O5' Cl2' O7' 112.6(11) . .
O5' Cl2' O8' 104.0(12) . .
O8' Cl2' O7' 101.9(11) . .
F22A C32A C29A 114.5(7) . .
F22A C32A F20A 106.2(8) . .
F20A C32A C29A 110.9(7) . .
F21A C32A C29A 112.2(7) . .
F21A C32A F22A 109.7(8) . .
F21A C32A F20A 102.5(7) . .
F1 C1 C29A 114.2(13) . .
F1 C1 F2 101.5(14) . .
F2 C1 C29A 112.5(13) . .
F3 C1 C29A 114.0(13) . .
F3 C1 F1 105.0(14) . .
F3 C1 F2 108.6(15) . .
F4 C2 C29B 115.3(13) . .
F4 C2 F5 104.4(13) . .
F5 C2 C29B 112.1(13) . .
F6 C2 C29B 112.8(12) . .
F6 C2 F4 106.3(13) . .
F6 C2 F5 105.0(15) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Cu1 N2A 1.928(4) .
Cu1 N1B 1.985(4) .
Cu1 N1A 1.982(4) .
Cu1 N2B 1.939(4) .
Cl1 O3 1.443(4) .
Cl1 O1 1.435(4) .
Cl1 O4 1.434(4) .
Cl1 O2 1.435(4) .
F21B C32B 1.320(11) .
N2A C26A 1.376(6) .
N2A C25A 1.352(6) .
F20B C32B 1.350(10) .
N1B C24B 1.349(6) .
N1B C20B 1.346(6) .
N1A C24A 1.347(6) .
N1A C20A 1.336(6) .
N4B N3B 1.357(5) .
N4B C31B 1.387(6) .
N4B C33B 1.446(6) .
N2B C26B 1.377(6) .
N2B C25B 1.347(6) .
N3B C25B 1.309(6) .
N4A N3A 1.364(5) .
N4A C31A 1.387(6) .
N4A C33A 1.446(6) .
N3A C25A 1.310(6) .
O1S H1S 0.8400 .
O1S C1S 1.418(7) .
C26B C31B 1.410(6) .
C26B C27B 1.398(6) .
C24B C25B 1.478(7) .
C24B C23B 1.386(7) .
C31A C26A 1.410(6) .
C31A C30A 1.407(7) .
C30B H30B 0.9500 .
C30B C31B 1.391(7) .
C30B C29B 1.374(7) .
C26A C27A 1.403(6) .
C25A C24A 1.477(6) .
C24A C23A 1.391(7) .
F22B C32B 1.323(11) .
C23B H23B 0.9500 .
C23B C22B 1.383(7) .
C20A H20A 0.9500 .
C20A C21A 1.372(7) .
C22B H22B 0.9500 .
C22B C21B 1.382(7) .
C28B H28B 0.9500 .
C28B C27B 1.367(7) .
C28B C29B 1.400(7) .
C27B H27B 0.9500 .
C33A C34A 1.386(7) .
C33A C38A 1.378(7) .
C30A H30A 0.9500 .
C30A C29A 1.375(7) .
C27A H27A 0.9500 .
C27A C28A 1.370(7) .
C23A H23A 0.9500 .
C23A C22A 1.395(7) .
C34A H34A 0.9500 .
C34A C35A 1.385(7) .
C29A C28A 1.393(7) .
C29A C32A 1.498(9) .
C29A C1 1.502(15) .
C20B H20B 0.9500 .
C20B C21B 1.376(7) .
C33B C38B 1.386(7) .
C33B C34B 1.379(7) .
C21B H21B 0.9500 .
C21A H21A 0.9500 .
C21A C22A 1.379(7) .
C28A H28A 0.9500 .
C29B C32B 1.492(9) .
C29B C2 1.517(14) .
C22A H22A 0.9500 .
C35A H35A 0.9500 .
C35A C36A 1.368(9) .
C36A H36A 0.9500 .
C36A C37A 1.381(9) .
C38B H38B 0.9500 .
C38B C37B 1.391(8) .
C34B H34B 0.9500 .
C34B C35B 1.397(8) .
C38A H38A 0.9500 .
C38A C37A 1.394(8) .
C36B H36B 0.9500 .
C36B C35B 1.362(9) .
C36B C37B 1.369(9) .
C37A H37A 0.9500 .
C35B H35B 0.9500 .
C37B H37B 0.9500 .
C1S H1SA 0.9800 .
C1S H1SB 0.9800 .
C1S H1SC 0.9800 .
Cl2 O5 1.443(8) .
Cl2 O8 1.422(8) .
Cl2 O7 1.439(8) .
Cl2 O6 1.431(8) .
Cl2' O6' 1.402(14) .
Cl2' O7' 1.434(13) .
Cl2' O5' 1.390(13) .
Cl2' O8' 1.426(14) .
F22A C32A 1.309(11) .
F20A C32A 1.370(11) .
C32A F21A 1.308(11) .
F1 C1 1.333(18) .
F2 C1 1.372(18) .
C1 F3 1.293(18) .
F4 C2 1.348(18) .
F5 C2 1.381(18) .
F6 C2 1.315(17) .
