#------------------------------------------------------------------------------
#$Date: 2020-05-02 21:30:51 +0300 (Sat, 02 May 2020) $
#$Revision: 251404 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/76/4517634.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_4517634
loop_
_publ_author_name
'Khatua, Sajal'
'Biswas, Protap'
_publ_section_title
;
 Flexible Luminescent MOF: Trapping of Less Stable Conformation of
 Rotational Isomers, In Situ Guest-Responsive Turn-Off and Turn-On
 Luminescence and Mechanistic Study.
;
_journal_name_full               'ACS applied materials & interfaces'
_journal_paper_doi               10.1021/acsami.0c02891
_journal_year                    2020
_chemical_formula_moiety
'C22 H17 Cu I N3 O, 0.36(C7 H5 N), 0.64(C7 H6 N)'
_chemical_formula_sum            'C29 H22.64 Cu I N4 O'
_chemical_formula_weight         633.59
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_audit_creation_date             2019-03-12
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_cell_angle_alpha                90
_cell_angle_beta                 113.0070(10)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   24.2935(9)
_cell_length_b                   12.6330(5)
_cell_length_c                   17.7632(6)
_cell_measurement_reflns_used    9951
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.34
_cell_measurement_theta_min      2.42
_cell_volume                     5017.9(3)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_diffrn_ambient_temperature      100
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.998
_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  0.0674
_diffrn_reflns_av_unetI/netI     0.0441
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       29
_diffrn_reflns_limit_h_min       -29
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            24478
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.367
_diffrn_reflns_theta_min         2.422
_exptl_absorpt_coefficient_mu    2.131
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.5210
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.1423 before and 0.0847 after correction. The Ratio of minimum to maximum transmission is 0.6991. The λ/2 correction factor is Not present.'
_exptl_crystal_colour            'dull dark red'
_exptl_crystal_colour_lustre     dull
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    red
_exptl_crystal_density_diffrn    1.677
_exptl_crystal_description       block
_exptl_crystal_F_000             2517
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.25
_refine_diff_density_max         2.098
_refine_diff_density_min         -4.974
_refine_diff_density_rms         0.190
_refine_ls_extinction_coef       0.00067(18)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_extinction_method     'SHELXL-2016/6 (Sheldrick 2016)'
_refine_ls_goodness_of_fit_ref   1.047
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     321
_refine_ls_number_reflns         4606
_refine_ls_number_restraints     1
_refine_ls_restrained_S_all      1.048
_refine_ls_R_factor_all          0.0779
_refine_ls_R_factor_gt           0.0662
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1038P)²+83.0086P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1755
_refine_ls_wR_factor_ref         0.1907
_reflns_Friedel_coverage         0.000
_reflns_number_gt                3920
_reflns_number_total             4606
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            1X.cif
_cod_data_source_block           1x
_cod_database_code               4517634
_shelx_shelxl_version_number     2016/6
_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_max   0.618
_shelx_estimated_absorpt_t_min   0.523
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 N4A-C29B
 1.3 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C23A) = Uanis(C25A)
Uanis(C25B) = Uanis(C24B)
Uanis(C23B) = Uanis(C25B)
Uanis(C26B) = Uanis(C28B) = Uanis(C24B)
Uanis(C25A) = Uanis(C24A)
Uanis(C27A) = Uanis(C25B)
Uanis(C28A) = Uanis(C27A)
Uanis(N4A) = Uanis(N2)
4. Others
 Fixed Sof: C29A(0.35839) N4B(0.35839) C23A(0.35839) H23A(0.35839)
 C24A(0.35839) H24A(0.35839) C25A(0.35839) H25A(0.35839) C26A(0.35839)
 C27A(0.35839) H27A(0.35839) C28A(0.35839) H28A(0.35839) C26B(0.64161)
 C27B(0.64161) H27B(0.64161) C28B(0.64161) C23B(0.64161) H23B(0.64161)
 C24B(0.64161) H24B(0.64161) C25B(0.64161) H25B(0.64161) C29B(0.64161)
 H29A(0.64161) H29B(0.64161) N4A(0.64161)
5.a Secondary CH2 refined with riding coordinates:
 C29B(H29A,H29B)
5.b Aromatic/amide H refined with riding coordinates:
 C10(H10), C5(H5), C4(H4), C20(H20), C19(H19), C8(H8), C2(H2), C1(H1),
 C22(H22), C16(H16), C21(H21), C12(H12), C15(H15), C13(H13), C23A(H23A),
 C24A(H24A), C25A(H25A), C27A(H27A), C28A(H28A), C27B(H27B), C23B(H23B),
 C24B(H24B), C25B(H25B)
5.c Fitted hexagon refined as free rotating group:
 C23A(C24A,C25A,C26A,C27A,C28A), C26B(C27B,C28B,C23B,C24B,C25B)
5.d Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -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
I1 I 0.45828(2) 0.64339(4) 1.03895(3) 0.0372(2) Uani 1 1 d . . . . .
Cu1 Cu 0.49799(4) 0.55242(7) 0.93487(5) 0.0294(3) Uani 1 1 d . . . . .
N1 N 0.4300(2) 0.5524(5) 0.8236(3) 0.0303(12) Uani 1 1 d . . . . .
N3 N 0.0687(3) 0.8543(5) 0.4456(4) 0.0301(13) Uani 1 1 d . . . . .
N2 N 0.2478(3) 0.6162(6) 0.5648(5) 0.0481(14) Uani 1 1 d . . . . .
O1 O 0.2112(4) 0.1197(5) 0.2298(4) 0.062(2) Uani 1 1 d . . . . .
C10 C 0.2830(3) 0.4511(6) 0.5350(4) 0.0302(14) Uani 1 1 d . . . . .
H10 H 0.311755 0.395893 0.552968 0.036 Uiso 1 1 calc R . . . .
C6 C 0.2876(3) 0.5374(5) 0.5848(4) 0.0266(13) Uani 1 1 d . . . . .
C9 C 0.2360(3) 0.4448(5) 0.4586(4) 0.0288(14) Uani 1 1 d . . . . .
C5 C 0.4321(3) 0.4864(6) 0.7664(4) 0.0347(16) Uani 1 1 d . . . . .
H5 H 0.465645 0.440618 0.779949 0.042 Uiso 1 1 calc R . . . .
C4 C 0.3880(3) 0.4809(7) 0.6879(4) 0.0358(16) Uani 1 1 d . . . . .
H4 H 0.391991 0.433390 0.648877 0.043 Uiso 1 1 calc R . . . .
C3 C 0.3381(3) 0.5450(5) 0.6671(4) 0.0277(14) Uani 1 1 d . . . . .
C20 C 0.1167(3) 0.8486(6) 0.5163(5) 0.0358(17) Uani 1 1 d . . . . .
H20 H 0.120591 0.899331 0.557519 0.043 Uiso 1 1 calc R . . . .
C19 C 0.1607(3) 0.7730(6) 0.5322(4) 0.0334(16) Uani 1 1 d . . . . .
H19 H 0.193673 0.772412 0.583574 0.040 Uiso 1 1 calc R . . . .
C8 C 0.1952(3) 0.5291(5) 0.4374(4) 0.0280(14) Uani 1 1 d . . . . .
H8 H 0.162717 0.529781 0.385574 0.034 Uiso 1 1 calc R . . . .
C18 C 0.1571(3) 0.6978(6) 0.4735(4) 0.0292(14) Uani 1 1 d . . . . .
C2 C 0.3357(3) 0.6142(6) 0.7255(4) 0.0307(14) Uani 1 1 d . . . . .
H2 H 0.302535 0.660396 0.713398 0.037 Uiso 1 1 calc R . . . .
C7 C 0.2022(3) 0.6115(6) 0.4919(4) 0.0276(14) Uani 1 1 d . . . . .
C1 C 0.3822(3) 0.6162(6) 0.8025(4) 0.0335(15) Uani 1 1 d . . . . .
H1 H 0.379971 0.665132 0.841812 0.040 Uiso 1 1 calc R . . . .
C22 C 0.1090(3) 0.7070(6) 0.3990(4) 0.0386(17) Uani 1 1 d . . . . .
H22 H 0.105285 0.659871 0.355581 0.046 Uiso 1 1 calc R . . . .
C11 C 0.2296(3) 0.3559(5) 0.4021(4) 0.0312(15) Uani 1 1 d . . . . .
C16 C 0.2793(4) 0.2979(6) 0.4062(5) 0.0375(17) Uani 1 1 d . . . . .
H16 H 0.317079 0.313609 0.448024 0.045 Uiso 1 1 calc R . . . .
C21 C 0.0665(4) 0.7846(6) 0.3878(5) 0.0395(18) Uani 1 1 d . . . . .
H21 H 0.033866 0.788652 0.336235 0.047 Uiso 1 1 calc R . . . .
C14 C 0.2209(5) 0.1953(6) 0.2897(5) 0.046(2) Uani 1 1 d . . . . .
C12 C 0.1746(4) 0.3292(7) 0.3401(5) 0.0435(19) Uani 1 1 d . . . . .
H12 H 0.139574 0.365941 0.336423 0.052 Uiso 1 1 calc R . . . .
C15 C 0.2752(4) 0.2175(6) 0.3507(5) 0.0423(19) Uani 1 1 d . . . . .
H15 H 0.309752 0.178425 0.355072 0.051 Uiso 1 1 calc R . . . .
C13 C 0.1704(4) 0.2508(7) 0.2844(5) 0.048(2) Uani 1 1 d . . . . .
H13 H 0.132760 0.234702 0.242310 0.057 Uiso 1 1 calc R . . . .
C17 C 0.2617(6) 0.0550(9) 0.2379(8) 0.079(4) Uani 1 1 d . . . . .
H17A H 0.248969 -0.002222 0.197475 0.119 Uiso 1 1 calc GR . . . .
H17B H 0.278782 0.024747 0.293037 0.119 Uiso 1 1 calc GR . . . .
H17C H 0.291983 0.098362 0.228682 0.119 Uiso 1 1 calc GR . . . .
C29A C 0.0214(14) 0.632(3) 0.740(2) 0.065(8) Uani 0.3584 1 d . . P A 1
N4B N 0.0375(14) 0.583(3) 0.819(2) 0.089(9) Uani 0.3584 1 d . . P A 1
C23A C 0.0727(13) 0.4406(14) 0.5792(14) 0.067(5) Uani 0.3584 1 d . . P A 1
H23A H 0.085999 0.400006 0.544456 0.081 Uiso 0.3584 1 calc R . P A 1
C24A C 0.0730(10) 0.5505(15) 0.5755(13) 0.067(5) Uani 0.3584 1 d G . P A 1
H24A H 0.086440 0.585020 0.538373 0.081 Uiso 0.3584 1 calc R . P A 1
C25A C 0.0535(10) 0.6098(11) 0.6263(14) 0.067(5) Uani 0.3584 1 d G . P A 1
H25A H 0.053696 0.684941 0.623848 0.081 Uiso 0.3584 1 calc R . P A 1
C26A C 0.0338(8) 0.5593(14) 0.6807(11) 0.056(7) Uani 0.3584 1 d G . P A 1
C27A C 0.0335(13) 0.4494(15) 0.6843(14) 0.102(3) Uani 0.3584 1 d G . P A 1
H27A H 0.020068 0.414836 0.721490 0.123 Uiso 0.3584 1 calc R . P A 1
C28A C 0.0530(16) 0.3900(11) 0.6335(18) 0.102(3) Uani 0.3584 1 d G . P A 1
H28A H 0.052812 0.314912 0.636016 0.123 Uiso 0.3584 1 calc R . P A 1
C26B C 0.0811(10) 0.4761(11) 0.5906(9) 0.102(3) Uani 0.6416 1 d . . P B 2
C27B C 0.0903(9) 0.5748(9) 0.6281(8) 0.089(7) Uani 0.6416 1 d G . P B 2
H27B H 0.101128 0.633485 0.603479 0.106 Uiso 0.6416 1 calc R . P B 2
C28B C 0.0835(9) 0.5875(8) 0.7018(8) 0.102(3) Uani 0.6416 1 d G . P B 2
C23B C 0.0676(9) 0.5016(11) 0.7379(8) 0.102(3) Uani 0.6416 1 d G . P B 2
H23B H 0.062953 0.510285 0.788192 0.123 Uiso 0.6416 1 calc R . P B 2
C24B C 0.0585(9) 0.4029(9) 0.7003(10) 0.102(3) Uani 0.6416 1 d G . P B 2
H24B H 0.047595 0.344177 0.724992 0.123 Uiso 0.6416 1 calc R . P B 2
C25B C 0.0652(10) 0.3902(8) 0.6267(11) 0.102(3) Uani 0.6416 1 d G . P B 2
H25B H 0.059004 0.322721 0.601035 0.123 Uiso 0.6416 1 calc R . P B 2
C29B C 0.0844(8) 0.4444(12) 0.5156(11) 0.067(4) Uani 0.6416 1 d D . P B 2
H29A H 0.077133 0.508421 0.480907 0.081 Uiso 0.6416 1 calc R . P B 2
H29B H 0.126163 0.422408 0.528342 0.081 Uiso 0.6416 1 calc R . P B 2
N4A N 0.0483(5) 0.3665(9) 0.4685(7) 0.0481(14) Uani 0.6416 1 d D . 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 0.0033 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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 '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
_geom_angle_publ_flag
Cu1 I1 Cu1 59.39(3) . 5_667 ?
I1 Cu1 I1 120.61(3) . 5_667 ?
Cu1 Cu1 I1 60.25(3) 5_667 5_667 ?
Cu1 Cu1 I1 60.36(3) 5_667 . ?
N1 Cu1 I1 106.81(17) . 5_667 ?
N1 Cu1 I1 107.45(17) . . ?
N1 Cu1 Cu1 126.48(17) . 5_667 ?
N1 Cu1 N3 115.5(2) . 8_566 ?
N3 Cu1 I1 101.97(17) 8_566 . ?
N3 Cu1 I1 104.95(17) 8_566 5_667 ?
N3 Cu1 Cu1 118.03(17) 8_566 5_667 ?
C5 N1 Cu1 119.0(5) . . ?
C5 N1 C1 116.8(6) . . ?
C1 N1 Cu1 124.2(5) . . ?
C20 N3 Cu1 120.9(5) . 8_465 ?
C21 N3 Cu1 122.1(5) . 8_465 ?
C21 N3 C20 116.2(6) . . ?
C6 N2 C7 117.7(7) . . ?
C14 O1 C17 115.8(8) . . ?
C6 C10 H10 120.0 . . ?
C6 C10 C9 120.0(6) . . ?
C9 C10 H10 120.0 . . ?
N2 C6 C10 123.3(7) . . ?
N2 C6 C3 116.2(6) . . ?
C10 C6 C3 120.4(6) . . ?
C10 C9 C8 116.2(6) . . ?
C10 C9 C11 122.4(6) . . ?
C8 C9 C11 121.4(6) . . ?
N1 C5 H5 118.2 . . ?
N1 C5 C4 123.5(7) . . ?
C4 C5 H5 118.2 . . ?
C5 C4 H4 120.3 . . ?
C3 C4 C5 119.4(7) . . ?
C3 C4 H4 120.3 . . ?
C4 C3 C6 121.3(6) . . ?
C2 C3 C6 121.2(6) . . ?
C2 C3 C4 117.4(6) . . ?
N3 C20 H20 118.3 . . ?
N3 C20 C19 123.5(7) . . ?
C19 C20 H20 118.3 . . ?
C20 C19 H19 119.9 . . ?
C20 C19 C18 120.3(6) . . ?
C18 C19 H19 119.9 . . ?
C9 C8 H8 119.9 . . ?
C7 C8 C9 120.2(6) . . ?
C7 C8 H8 119.9 . . ?
C19 C18 C7 120.8(6) . . ?
C22 C18 C19 116.3(6) . . ?
C22 C18 C7 123.0(6) . . ?
C3 C2 H2 120.1 . . ?
C3 C2 C1 119.8(6) . . ?
C1 C2 H2 120.1 . . ?
N2 C7 C8 122.6(7) . . ?
N2 C7 C18 116.2(6) . . ?
C8 C7 C18 121.2(6) . . ?
N1 C1 C2 123.0(7) . . ?
N1 C1 H1 118.5 . . ?
C2 C1 H1 118.5 . . ?
C18 C22 H22 120.0 . . ?
C21 C22 C18 120.0(7) . . ?
C21 C22 H22 120.0 . . ?
C16 C11 C9 120.6(7) . . ?
C16 C11 C12 117.1(7) . . ?
C12 C11 C9 122.3(7) . . ?
C11 C16 H16 119.0 . . ?
C11 C16 C15 121.9(8) . . ?
C15 C16 H16 119.0 . . ?
N3 C21 C22 123.6(7) . . ?
N3 C21 H21 118.2 . . ?
C22 C21 H21 118.2 . . ?
O1 C14 C13 114.8(8) . . ?
C15 C14 O1 124.9(9) . . ?
C15 C14 C13 120.3(7) . . ?
C11 C12 H12 119.3 . . ?
C13 C12 C11 121.3(8) . . ?
C13 C12 H12 119.3 . . ?
C16 C15 H15 120.4 . . ?
C14 C15 C16 119.3(8) . . ?
C14 C15 H15 120.4 . . ?
C14 C13 H13 120.0 . . ?
C12 C13 C14 120.1(8) . . ?
C12 C13 H13 120.0 . . ?
O1 C17 H17A 109.5 . . ?
O1 C17 H17B 109.5 . . ?
O1 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C29A C29A N4B 62(3) 2_556 2_556 ?
C29A C29A N4B 69(3) 2_556 . ?
C29A C29A C26A 129(3) 2_556 . ?
N4B C29A N4B 109(3) . 2_556 ?
N4B C29A C26A 112(3) . . ?
C26A C29A N4B 70.4(19) . 2_556 ?
C29A N4B C29A 49(3) . 2_556 ?
C29A N4B C26A 101(3) . 2_556 ?
C29A N4B C26A 54(2) 2_556 2_556 ?
C24A C23A H23A 120.0 . . ?
C24A C23A C28A 120.0 . . ?
C28A C23A H23A 120.0 . . ?
C23A C24A H24A 120.0 . . ?
C25A C24A C23A 120.0 . . ?
C25A C24A H24A 120.0 . . ?
C24A C25A H25A 120.0 . . ?
C24A C25A C26A 120.0 . . ?
C26A C25A H25A 120.0 . . ?
C29A C26A N4B 55.4(17) . 2_556 ?
C25A C26A C29A 114.7(17) . . ?
C25A C26A N4B 121.8(16) . 2_556 ?
C27A C26A C29A 124.9(18) . . ?
C27A C26A N4B 98.7(17) . 2_556 ?
C27A C26A C25A 120.0 . . ?
C26A C27A H27A 120.0 . . ?
C26A C27A C28A 120.0 . . ?
C28A C27A H27A 120.0 . . ?
C23A C28A H28A 120.0 . . ?
C27A C28A C23A 120.0 . . ?
C27A C28A H28A 120.0 . . ?
C27B C26B C25B 120.0 . . ?
C27B C26B C29B 130.2(11) . . ?
C25B C26B C29B 109.8(11) . . ?
C26B C27B H27B 120.0 . . ?
C26B C27B C28B 120.0 . . ?
C28B C27B H27B 120.0 . . ?
C23B C28B C27B 120.0 . . ?
C28B C23B H23B 120.0 . . ?
C24B C23B C28B 120.0 . . ?
C24B C23B H23B 120.0 . . ?
C23B C24B H24B 120.0 . . ?
C23B C24B C25B 120.0 . . ?
C25B C24B H24B 120.0 . . ?
C26B C25B H25B 120.0 . . ?
C24B C25B C26B 120.0 . . ?
C24B C25B H25B 120.0 . . ?
C26B C29B H29A 107.0 . . ?
C26B C29B H29B 107.0 . . ?
H29A C29B H29B 106.7 . . ?
N4A C29B C26B 121.3(15) . . ?
N4A C29B H29A 107.0 . . ?
N4A C29B H29B 107.0 . . ?
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
I1 Cu1 2.6576(9) . ?
I1 Cu1 2.6605(10) 5_667 ?
Cu1 Cu1 2.6346(16) 5_667 ?
Cu1 N1 2.021(6) . ?
Cu1 N3 2.029(6) 8_566 ?
N1 C5 1.332(9) . ?
N1 C1 1.340(9) . ?
N3 C20 1.341(9) . ?
N3 C21 1.338(9) . ?
N2 C6 1.336(10) . ?
N2 C7 1.337(10) . ?
O1 C14 1.380(10) . ?
O1 C17 1.435(15) . ?
C10 H10 0.9500 . ?
C10 C6 1.380(10) . ?
C10 C9 1.393(10) . ?
C6 C3 1.499(9) . ?
C9 C8 1.403(10) . ?
C9 C11 1.472(10) . ?
C5 H5 0.9500 . ?
C5 C4 1.389(10) . ?
C4 H4 0.9500 . ?
C4 C3 1.383(10) . ?
C3 C2 1.375(10) . ?
C20 H20 0.9500 . ?
C20 C19 1.378(10) . ?
C19 H19 0.9500 . ?
C19 C18 1.388(10) . ?
C8 H8 0.9500 . ?
C8 C7 1.386(10) . ?
C18 C7 1.488(10) . ?
C18 C22 1.387(10) . ?
C2 H2 0.9500 . ?
C2 C1 1.392(10) . ?
C1 H1 0.9500 . ?
C22 H22 0.9500 . ?
C22 C21 1.381(11) . ?
C11 C16 1.388(11) . ?
C11 C12 1.401(11) . ?
C16 H16 0.9500 . ?
C16 C15 1.392(11) . ?
C21 H21 0.9500 . ?
C14 C15 1.371(13) . ?
C14 C13 1.383(13) . ?
C12 H12 0.9500 . ?
C12 C13 1.374(12) . ?
C15 H15 0.9500 . ?
C13 H13 0.9500 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C29A C29A 1.23(6) 2_556 ?
C29A N4B 1.53(5) 2_556 ?
C29A N4B 1.45(5) . ?
C29A C26A 1.51(3) . ?
N4B C26A 1.76(5) 2_556 ?
C23A H23A 0.9500 . ?
C23A C24A 1.3900 . ?
C23A C28A 1.3900 . ?
C24A H24A 0.9500 . ?
C24A C25A 1.3900 . ?
C25A H25A 0.9500 . ?
C25A C26A 1.3900 . ?
C26A C27A 1.3900 . ?
C27A H27A 0.9500 . ?
C27A C28A 1.3900 . ?
C28A H28A 0.9500 . ?
C26B C27B 1.3900 . ?
C26B C25B 1.3900 . ?
C26B C29B 1.422(19) . ?
C27B H27B 0.9500 . ?
C27B C28B 1.3900 . ?
C28B C23B 1.3900 . ?
C23B H23B 0.9500 . ?
C23B C24B 1.3900 . ?
C24B H24B 0.9500 . ?
C24B C25B 1.3900 . ?
C25B H25B 0.9500 . ?
C29B H29A 0.9900 . ?
C29B H29B 0.9900 . ?
C29B N4A 1.365(14) . ?
