#------------------------------------------------------------------------------
#$Date: 2019-11-03 11:42:27 +0200 (Sun, 03 Nov 2019) $
#$Revision: 221304 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/12/81/4128166.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_4128166
loop_
_publ_author_name
'Cao, Chen-Chen'
'Chen, Cheng-Xia'
'Wei, Zhang-Wen'
'Qiu, Qian-Feng'
'Zhu, Neng-Xiu'
'Xiong, Yang-Yang'
'Jiang, Ji-Jun'
'Wang, Dawei'
'Su, Cheng-Yong'
_publ_section_title
;
 Catalysis through Dynamic Spacer Installation of Multivariate
 Functionalities in Metal-Organic Frameworks.
;
_journal_issue                   6
_journal_name_full               'Journal of the American Chemical Society'
_journal_page_first              2589
_journal_page_last               2593
_journal_paper_doi               10.1021/jacs.8b12372
_journal_volume                  141
_journal_year                    2019
_chemical_formula_moiety         'C78 H33 Cu F24 I N3 O32 Zr6'
_chemical_formula_sum            'C78 H33 Cu F24 I N3 O32 Zr6'
_chemical_formula_weight         2717.83
_chemical_name_common            LIFM-28-BPYDC-Cu
_space_group_crystal_system      tetragonal
_space_group_IT_number           131
_space_group_name_Hall           '-P 4c 2'
_space_group_name_H-M_alt        'P 42/m m c'
_symmetry_space_group_name_Hall  '-P 4c 2'
_symmetry_space_group_name_H-M   'P 42/m m c'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   22.9570(16)
_cell_length_b                   22.9570(16)
_cell_length_c                   18.806(2)
_cell_measurement_reflns_used    2799
_cell_measurement_temperature    173(2)
_cell_measurement_theta_max      65.5250
_cell_measurement_theta_min      4.2860
_cell_volume                     9911.2(14)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      173(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.6525
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.963
_diffrn_measured_fraction_theta_max 0.963
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0863
_diffrn_reflns_av_unetI/netI     0.0756
_diffrn_reflns_Laue_measured_fraction_full 0.963
_diffrn_reflns_Laue_measured_fraction_max 0.963
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       5
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            14346
_diffrn_reflns_point_group_measured_fraction_full 0.963
_diffrn_reflns_point_group_measured_fraction_max 0.963
_diffrn_reflns_theta_full        66.457
_diffrn_reflns_theta_max         66.457
_diffrn_reflns_theta_min         3.851
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    4.383
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.21068
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.44a (Rigaku Oxford Diffraction, 2018)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            Brown
_exptl_crystal_density_diffrn    0.911
_exptl_crystal_description       Block
_exptl_crystal_F_000             2632
_exptl_crystal_size_max          0.1
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_refine_diff_density_max         2.075
_refine_diff_density_min         -2.161
_refine_diff_density_rms         0.172
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.943
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     247
_refine_ls_number_reflns         4589
_refine_ls_number_restraints     345
_refine_ls_restrained_S_all      0.967
_refine_ls_R_factor_all          0.1693
_refine_ls_R_factor_gt           0.1438
_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)+(0.0633P)²+400.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.3202
_refine_ls_wR_factor_ref         0.3361
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3480
_reflns_number_total             4589
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            LIFM-28-BPYDC-Cu.cif
_cod_data_source_block           LIFM-28-BPYDC-Cu
_cod_original_cell_volume        9911.3(18)
_cod_database_code               4128166
_shelx_shelxl_version_number     2014/7
_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'
'-y, x, z+1/2'
'-x, -y, z'
'y, -x, z+1/2'
'x, -y, -z'
'-x, y, -z'
'y, x, -z+1/2'
'-y, -x, -z+1/2'
'-x, -y, -z'
'y, -x, -z-1/2'
'x, y, -z'
'-y, x, -z-1/2'
'-x, y, z'
'x, -y, z'
'-y, -x, z-1/2'
'y, x, 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
I1 I 0.4010(15) 0.8421(15) 0.5000 0.416(15) Uani 0.25 2 d S TU P A 1
Zr1 Zr 0.5000 0.92433(7) 0.90668(9) 0.0469(5) Uani 1 2 d S TU P . .
Zr2 Zr 0.39217(8) 1.0000 1.0000 0.0288(5) Uani 1 4 d S T P . .
Cu1 Cu 0.5000 0.8970(15) 0.5000 0.272(8) Uani 0.5 4 d DS TU P A 1
F1 F 0.1420(7) 0.7869(8) 0.8866(11) 0.218(8) Uani 0.762(9) 1 d D U P B 1
F2 F 0.1153(6) 0.8473(10) 0.8078(10) 0.216(8) Uani 0.762(9) 1 d D U P B 1
F3 F 0.1466(7) 0.8780(8) 0.9076(10) 0.202(7) Uani 0.762(9) 1 d D U P B 1
F1A F 0.3603(14) 0.7963(18) 0.6559(19) 0.178(10) Uani 0.238(9) 1 d D U P B 2
F2A F 0.3168(19) 0.7210(9) 0.6946(16) 0.173(10) Uani 0.238(9) 1 d D U P B 2
F3A F 0.2721(16) 0.7811(18) 0.6273(12) 0.182(10) Uani 0.238(9) 1 d D U P B 2
O1 O 0.3413(4) 0.9424(5) 0.9273(5) 0.072(2) Uani 1 1 d . U . . .
O2 O 0.4124(5) 0.8956(5) 0.8671(6) 0.086(2) Uani 1 1 d . U . . .
O3 O 0.5000 0.9436(5) 0.7898(8) 0.103(3) Uani 1 2 d DS TU P . .
O4 O 0.4463(5) 1.0000 0.9060(9) 0.066(3) Uani 1 2 d S TU P . .
O5 O 0.4459(6) 1.0779(8) 1.0000 0.078(5) Uani 1 2 d S T P . .
O6 O 0.5000 0.8295(7) 0.9117(13) 0.115(5) Uani 1 2 d S TU P . .
N1 N 0.5000 0.9476(3) 0.5774(6) 0.268(8) Uani 0.5 2 d DS TU P A 1
N2 N 0.5682(2) 0.8459(17) 0.5000 0.284(14) Uani 0.25 2 d DS TU P C 2
C1 C 0.2327(5) 0.8085(5) 0.7693(6) 0.154(5) Uani 1 1 d D U . . .
C2 C 0.2164(4) 0.8393(5) 0.8296(6) 0.152(4) Uani 1 1 d D U . . .
H2 H 0.1773 0.8380 0.8458 0.182 Uiso 0.238(9) 1 calc R U P B 2
C3 C 0.2577(5) 0.8724(4) 0.8665(5) 0.131(4) Uani 1 1 d D U . . .
H3 H 0.2467 0.8936 0.9078 0.157 Uiso 1 1 calc R U . . .
C4 C 0.3149(5) 0.8743(5) 0.8426(6) 0.117(4) Uani 1 1 d D U . . .
C5 C 0.3312(4) 0.8435(6) 0.7823(7) 0.141(4) Uani 1 1 d D U . . .
H5 H 0.3703 0.8449 0.7661 0.169 Uiso 1 1 calc R U . . .
C6 C 0.2901(6) 0.8105(6) 0.7454(6) 0.155(5) Uani 1 1 d D U . . .
H6 H 0.3012 0.7894 0.7041 0.186 Uiso 0.762(9) 1 calc R U P B 1
C7 C 0.3584(8) 0.9090(7) 0.8814(9) 0.084(2) Uani 1 1 d . U . . .
C8 C 0.1553(5) 0.8382(7) 0.8571(8) 0.175(5) Uani 0.762(9) 1 d D U P B 1
C9 C 0.5000 1.0000 0.7686(7) 0.210(8) Uani 1 4 d DS TU P . .
C10 C 0.5000 1.0000 0.6883(5) 0.231(8) Uani 1 4 d DS TU P A .
C11 C 0.5000 0.9469(3) 0.6513(5) 0.250(8) Uani 1 2 d DS TU P . .
H11 H 0.5000 0.9111 0.6769 0.299 Uiso 1 2 d R U P A .
C12 C 0.5000 1.0000 0.5400(3) 0.270(9) Uani 1 4 d DS TU P . .
C13 C 0.5000 1.0524(3) 0.5774(6) 0.271(11) Uani 0.5 2 d DS TU P A 2
H13 H 0.5000 1.0881 0.5520 0.326 Uiso 0.5 2 calc R U P A 2
C14 C 0.599(3) 0.807(3) 0.5000 0.289(17) Uani 0.25 2 d DS TU P C 2
C15 C 0.6487(2) 0.7654(18) 0.5000 0.29(2) Uani 0.25 2 d DS TU P C 2
H15A H 0.6339 0.7254 0.5000 0.435 Uiso 0.25 2 calc R U P C 2
H15B H 0.6725 0.7718 0.4575 0.435 Uiso 0.125 1 calc R U P C 2
H15C H 0.6725 0.7718 0.5425 0.435 Uiso 0.125 1 calc R U P C 2
C8A C 0.3092(9) 0.7775(9) 0.6807(9) 0.165(6) Uani 0.238(9) 1 d D U P B 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'
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'
I I -0.3257 6.8362 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
F F 0.0727 0.0534 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Zr Zr -0.1862 2.2449 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 '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
O4 Zr1 O4 70.7(5) 3_675 .
O4 Zr1 O5 71.9(6) 3_675 9_677
O4 Zr1 O5 111.0(6) . 9_677
O4 Zr1 O5 111.0(6) 3_675 5_577
O4 Zr1 O5 71.9(6) . 5_577
O5 Zr1 O5 70.5(6) 9_677 5_577
O4 Zr1 O6 144.6(3) 3_675 .
O4 Zr1 O6 144.6(3) . .
O5 Zr1 O6 86.6(7) 9_677 .
O5 Zr1 O6 86.6(7) 5_577 .
O4 Zr1 O2 139.2(5) 3_675 .
O4 Zr1 O2 73.7(4) . .
O5 Zr1 O2 141.4(5) 9_677 .
O5 Zr1 O2 75.3(4) 5_577 .
O6 Zr1 O2 73.8(4) . .
O4 Zr1 O2 73.7(4) 3_675 13_655
O4 Zr1 O2 139.2(5) . 13_655
O5 Zr1 O2 75.3(4) 9_677 13_655
O5 Zr1 O2 141.4(5) 5_577 13_655
O6 Zr1 O2 73.8(4) . 13_655
O2 Zr1 O2 127.3(6) . 13_655
O4 Zr1 O3 80.4(5) 3_675 .
O4 Zr1 O3 80.4(5) . .
O5 Zr1 O3 143.6(3) 9_677 .
O5 Zr1 O3 143.6(3) 5_577 .
O6 Zr1 O3 103.9(7) . .
O2 Zr1 O3 74.5(3) . .
O2 Zr1 O3 74.5(3) 13_655 .
O4 Zr1 Zr1 35.4(3) 3_675 3_675
O4 Zr1 Zr1 35.4(3) . 3_675
O5 Zr1 Zr1 91.3(5) 9_677 3_675
O5 Zr1 Zr1 91.3(5) 5_577 3_675
O6 Zr1 Zr1 177.5(6) . 3_675
O2 Zr1 Zr1 107.1(3) . 3_675
O2 Zr1 Zr1 107.1(3) 13_655 3_675
O3 Zr1 Zr1 78.6(3) . 3_675
O4 Zr1 Zr2 90.4(3) 3_675 .
O4 Zr1 Zr2 35.7(4) . .
O5 Zr1 Zr2 90.6(4) 9_677 .
O5 Zr1 Zr2 36.2(4) 5_577 .
O6 Zr1 Zr2 118.3(4) . .
O2 Zr1 Zr2 71.3(3) . .
O2 Zr1 Zr2 161.3(3) 13_655 .
O3 Zr1 Zr2 113.2(2) . .
Zr1 Zr1 Zr2 60.21(3) 3_675 .
O4 Zr1 Zr2 35.7(4) 3_675 9_677
O4 Zr1 Zr2 90.4(3) . 9_677
O5 Zr1 Zr2 36.2(4) 9_677 9_677
O5 Zr1 Zr2 90.6(4) 5_577 9_677
O6 Zr1 Zr2 118.3(4) . 9_677
O2 Zr1 Zr2 161.3(3) . 9_677
O2 Zr1 Zr2 71.2(3) 13_655 9_677
O3 Zr1 Zr2 113.2(2) . 9_677
Zr1 Zr1 Zr2 60.21(3) 3_675 9_677
Zr2 Zr1 Zr2 90.14(5) . 9_677
O4 Zr1 Zr1 90.3(4) 3_675 11_557
O4 Zr1 Zr1 90.3(4) . 11_557
O5 Zr1 Zr1 35.3(3) 9_677 11_557
O5 Zr1 Zr1 35.3(3) 5_577 11_557
O6 Zr1 Zr1 87.5(6) . 11_557
O2 Zr1 Zr1 109.4(3) . 11_557
O2 Zr1 Zr1 109.4(3) 13_655 11_557
O3 Zr1 Zr1 168.6(3) . 11_557
Zr1 Zr1 Zr1 90.000(1) 3_675 11_557
Zr2 Zr1 Zr1 59.87(3) . 11_557
Zr2 Zr1 Zr1 59.87(3) 9_677 11_557
O5 Zr2 O5 110.8(8) . 5_577
O5 Zr2 O4 70.9(3) . .
O5 Zr2 O4 70.9(3) 5_577 .
O5 Zr2 O4 70.9(3) . 11_557
O5 Zr2 O4 70.9(3) 5_577 11_557
O4 Zr2 O4 109.8(8) . 11_557
O5 Zr2 O1 79.0(4) . 5_577
O5 Zr2 O1 141.7(3) 5_577 5_577
O4 Zr2 O1 143.3(3) . 5_577
O4 Zr2 O1 78.5(4) 11_557 5_577
O5 Zr2 O1 79.0(4) . 14_575
O5 Zr2 O1 141.7(3) 5_577 14_575
O4 Zr2 O1 78.5(4) . 14_575
O4 Zr2 O1 143.3(3) 11_557 14_575
O1 Zr2 O1 75.5(6) 5_577 14_575
O5 Zr2 O1 141.7(3) . 11_557
O5 Zr2 O1 79.0(4) 5_577 11_557
O4 Zr2 O1 143.3(3) . 11_557
O4 Zr2 O1 78.5(4) 11_557 11_557
O1 Zr2 O1 72.7(6) 5_577 11_557
O1 Zr2 O1 116.9(6) 14_575 11_557
O5 Zr2 O1 141.7(3) . .
O5 Zr2 O1 79.0(4) 5_577 .
O4 Zr2 O1 78.5(4) . .
O4 Zr2 O1 143.3(3) 11_557 .
O1 Zr2 O1 116.9(6) 5_577 .
O1 Zr2 O1 72.7(6) 14_575 .
O1 Zr2 O1 75.5(6) 11_557 .
O5 Zr2 Zr1 90.4(4) . .
O5 Zr2 Zr1 35.8(2) 5_577 .
O4 Zr2 Zr1 35.1(2) . .
O4 Zr2 Zr1 90.2(3) 11_557 .
O1 Zr2 Zr1 166.5(3) 5_577 .
O1 Zr2 Zr1 110.9(3) 14_575 .
O1 Zr2 Zr1 112.5(3) 11_557 .
O1 Zr2 Zr1 76.6(3) . .
O5 Zr2 Zr1 35.8(2) . 9_677
O5 Zr2 Zr1 90.4(4) 5_577 9_677
O4 Zr2 Zr1 90.2(3) . 9_677
O4 Zr2 Zr1 35.1(2) 11_557 9_677
O1 Zr2 Zr1 76.6(3) 5_577 9_677
O1 Zr2 Zr1 112.5(3) 14_575 9_677
O1 Zr2 Zr1 110.9(3) 11_557 9_677
O1 Zr2 Zr1 166.5(3) . 9_677
Zr1 Zr2 Zr1 89.86(5) . 9_677
O5 Zr2 Zr1 90.4(4) . 11_557
O5 Zr2 Zr1 35.8(2) 5_577 11_557
O4 Zr2 Zr1 90.2(3) . 11_557
O4 Zr2 Zr1 35.1(2) 11_557 11_557
O1 Zr2 Zr1 110.9(3) 5_577 11_557
O1 Zr2 Zr1 166.5(3) 14_575 11_557
O1 Zr2 Zr1 76.6(3) 11_557 11_557
O1 Zr2 Zr1 112.5(3) . 11_557
Zr1 Zr2 Zr1 60.25(6) . 11_557
Zr1 Zr2 Zr1 59.58(6) 9_677 11_557
O5 Zr2 Zr1 35.8(2) . 3_675
O5 Zr2 Zr1 90.4(4) 5_577 3_675
O4 Zr2 Zr1 35.1(2) . 3_675
O4 Zr2 Zr1 90.2(3) 11_557 3_675
O1 Zr2 Zr1 112.5(3) 5_577 3_675
O1 Zr2 Zr1 76.6(3) 14_575 3_675
O1 Zr2 Zr1 166.5(3) 11_557 3_675
O1 Zr2 Zr1 110.9(3) . 3_675
Zr1 Zr2 Zr1 59.58(6) . 3_675
Zr1 Zr2 Zr1 60.25(6) 9_677 3_675
Zr1 Zr2 Zr1 89.86(5) 11_557 3_675
N1 Cu1 N1 102.8(18) . 11_556
N1 Cu1 C12 33.8(6) . .
N1 Cu1 C12 69.1(11) 11_556 .
N1 Cu1 C12 69.1(11) . 5_576
N1 Cu1 C12 33.8(6) 11_556 5_576
C12 Cu1 C12 35.3(5) . 5_576
N1 Cu1 I1 107.6(5) . 13_655
N1 Cu1 I1 107.6(5) 11_556 13_655
C12 Cu1 I1 117.5(10) . 13_655
C12 Cu1 I1 117.5(10) 5_576 13_655
N1 Cu1 I1 107.6(5) . .
N1 Cu1 I1 107.6(5) 11_556 .
C12 Cu1 I1 117.5(10) . .
C12 Cu1 I1 117.5(10) 5_576 .
I1 Cu1 I1 122(2) 13_655 .
C7 O1 Zr2 129.7(10) . .
C7 O2 Zr1 135.5(9) . .
C9 O3 Zr1 118.5(11) . .
Zr1 O4 Zr1 109.3(5) 3_675 .
Zr1 O4 Zr2 109.2(5) 3_675 .
Zr1 O4 Zr2 109.2(5) . .
Zr2 O5 Zr1 108.0(6) . 9_677
Zr2 O5 Zr1 108.0(6) . 3_675
Zr1 O5 Zr1 109.4(6) 9_677 3_675
C11 N1 C12 121.0(6) . .
C11 N1 Cu1 140.7(10) . .
C12 N1 Cu1 98.3(10) . .
C2 C1 C6 120.1(5) . .
C2 C1 C1 122.7(10) . 8_666
C6 C1 C1 117.0(9) . 8_666
C1 C2 C3 120.0(5) . .
C1 C2 C8 121.8(7) . .
C3 C2 C8 118.3(7) . .
C1 C2 H2 120.0 . .
C3 C2 H2 120.0 . .
C4 C3 C2 119.8(5) . .
C4 C3 H3 120.1 . .
C2 C3 H3 120.1 . .
C3 C4 C5 120.2(5) . .
C3 C4 C7 119.9(11) . .
C5 C4 C7 119.9(11) . .
C4 C5 C6 120.0(5) . .
C4 C5 H5 120.0 . .
C6 C5 H5 120.0 . .
C1 C6 C5 119.8(5) . .
C1 C6 C8A 121.5(8) . .
C5 C6 C8A 118.7(8) . .
C1 C6 H6 120.1 . .
C5 C6 H6 120.1 . .
O1 C7 O2 126.8(14) . .
O1 C7 C4 118.3(15) . .
O2 C7 C4 114.5(13) . .
F2 C8 F3 106.7(11) . .
F2 C8 F1 105.7(11) . .
F3 C8 F1 106.0(11) . .
F2 C8 C2 114.0(9) . .
F3 C8 C2 112.0(9) . .
F1 C8 C2 111.9(9) . .
O3 C9 O3 145.7(18) 3_675 .
O3 C9 C10 107.1(9) 3_675 .
O3 C9 C10 107.1(9) . .
C11 C10 C11 120.7(6) . 3_675
C11 C10 C9 119.7(3) . .
C11 C10 C9 119.7(3) 3_675 .
C13 C11 C10 118.9(6) 3_675 .
N1 C11 C10 119.0(6) . .
C13 C11 H11 121.1 3_675 .
N1 C11 H11 121.1 . .
C10 C11 H11 120.0 . .
C13 C12 C13 119.3(7) . 3_675
N1 C12 N1 119.4(7) . 3_675
C13 C12 C12 120.3(4) . 5_576
N1 C12 C12 120.3(4) . 5_576
C13 C12 C12 120.3(4) 3_675 5_576
N1 C12 C12 120.3(4) 3_675 5_576
N1 C12 Cu1 48.0(4) . .
N1 C12 Cu1 167.3(4) 3_675 .
C12 C12 Cu1 72.3(3) 5_576 .
N1 C12 Cu1 167.3(4) . 9_676
N1 C12 Cu1 48.0(4) 3_675 9_676
C12 C12 Cu1 72.3(3) 5_576 9_676
Cu1 C12 Cu1 144.7(5) . 9_676
C11 C13 C12 121.1(6) 3_675 .
C11 C13 H13 119.5 3_675 .
C12 C13 H13 119.5 . .
N2 C14 C15 168(7) . .
C14 C15 H15A 109.5 . .
C14 C15 H15B 109.5 . .
H15A C15 H15B 109.5 . .
C14 C15 H15C 109.5 . .
H15A C15 H15C 109.5 . .
H15B C15 H15C 109.5 . .
F3A C8A F1A 106.3(12) . .
F3A C8A F2A 107.1(12) . .
F1A C8A F2A 105.5(12) . .
F3A C8A C6 113.4(10) . .
F1A C8A C6 112.3(10) . .
F2A C8A C6 111.7(10) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
I1 Cu1 2.60(4) .
Zr1 O4 2.130(7) 3_675
Zr1 O4 2.130(7) .
Zr1 O5 2.150(8) 9_677
Zr1 O5 2.150(8) 5_577
Zr1 O6 2.180(16) .
Zr1 O2 2.244(10) .
Zr1 O2 2.244(10) 13_655
Zr1 O3 2.242(14) .
Zr1 Zr1 3.474(3) 3_675
Zr1 Zr2 3.4964(16) .
Zr1 Zr2 3.4965(16) 9_677
Zr1 Zr1 3.510(3) 11_557
Zr2 O5 2.172(16) .
Zr2 O5 2.172(16) 5_577
Zr2 O4 2.160(14) .
Zr2 O4 2.160(14) 11_557
Zr2 O1 2.231(8) 5_577
Zr2 O1 2.231(8) 14_575
Zr2 O1 2.231(8) 11_557
Zr2 O1 2.232(8) .
Zr2 Zr1 3.4964(16) 9_677
Zr2 Zr1 3.4964(16) 11_557
Zr2 Zr1 3.4964(16) 3_675
Cu1 N1 1.86(2) .
Cu1 N1 1.86(2) 11_556
Cu1 C12 2.48(3) .
Cu1 C12 2.48(3) 5_576
Cu1 I1 2.60(4) 13_655
F1 C8 1.338(9) .
F2 C8 1.322(9) .
F3 C8 1.333(9) .
F1A C8A 1.333(10) .
F2A C8A 1.336(10) .
F3A C8A 1.320(9) .
O1 C7 1.220(18) .
O2 C7 1.31(2) .
O3 C9 1.355(9) .
O4 Zr1 2.130(7) 3_675
O5 Zr1 2.150(8) 9_677
O5 Zr1 2.150(8) 3_675
N1 C11 1.390(8) .
N1 C12 1.393(8) .
N2 C14 1.138(10) .
C1 C2 1.389(7) .
C1 C6 1.392(8) .
C1 C1 1.522(17) 8_666
C2 C3 1.399(8) .
C2 C8 1.496(9) .
C2 H2 0.9500 .
C3 C4 1.387(8) .
C3 H3 0.9500 .
C4 C5 1.388(8) .
C4 C7 1.471(16) .
C5 C6 1.394(8) .
C5 H5 0.9500 .
C6 C8A 1.498(9) .
C6 H6 0.9500 .
C9 O3 1.354(9) 3_675
C9 C10 1.510(10) .
C10 C11 1.404(8) .
C10 C11 1.404(8) 3_675
C11 C13 1.390(8) 3_675
C11 H11 0.9501 .
C12 C13 1.393(8) .
C12 C13 1.393(8) 3_675
C12 N1 1.393(8) 3_675
C12 C12 1.505(10) 5_576
C12 Cu1 2.48(3) 9_676
C13 C11 1.390(8) 3_675
C13 H13 0.9500 .
C14 C15 1.489(10) .
C15 H15A 0.9800 .
C15 H15B 0.9800 .
C15 H15C 0.9800 .
