#------------------------------------------------------------------------------
#$Date: 2020-05-02 21:28:20 +0300 (Sat, 02 May 2020) $
#$Revision: 251398 $
#$URL: file:///home/coder/svn-repositories/cod/cif/4/51/76/4517628.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_4517628
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         'C44 H34 Cu2 I2 N6 O2, 2(C6 H7 N)'
_chemical_formula_sum            'C56 H48 Cu2 I2 N8 O2'
_chemical_formula_weight         1245.90
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_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                109.965(4)
_cell_angle_beta                 89.613(4)
_cell_angle_gamma                114.963(4)
_cell_formula_units_Z            2
_cell_length_a                   12.5064(12)
_cell_length_b                   13.6759(12)
_cell_length_c                   17.5120(16)
_cell_measurement_reflns_used    9974
_cell_measurement_temperature    100(2)
_cell_measurement_theta_max      25.36
_cell_measurement_theta_min      2.37
_cell_volume                     2518.8(4)
_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      100.0
_diffrn_measured_fraction_theta_full 0.991
_diffrn_measured_fraction_theta_max 0.990
_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_unetI/netI     0.0523
_diffrn_reflns_Laue_measured_fraction_full 0.991
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       0
_diffrn_reflns_number            8943
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         25.371
_diffrn_reflns_theta_min         2.037
_exptl_absorpt_coefficient_mu    2.121
_exptl_absorpt_correction_T_max  0.745211
_exptl_absorpt_correction_T_min  0.486962
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
 TWINABS-2012/1 (Bruker,2012) was used for absorption correction.

Final HKLF 4 output contains 37291 reflections, Rint = 0.0545
 (24792 with I > 3sig(I), Rint = 0.0504)
;
_exptl_crystal_colour            'clear dark brown'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    brown
_exptl_crystal_density_diffrn    1.643
_exptl_crystal_description       block
_exptl_crystal_F_000             1240
_exptl_crystal_size_max          0.45
_exptl_crystal_size_mid          0.4
_exptl_crystal_size_min          0.4
_refine_diff_density_max         1.435
_refine_diff_density_min         -1.455
_refine_diff_density_rms         0.176
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.109
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     636
_refine_ls_number_reflns         8943
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.109
_refine_ls_R_factor_all          0.0730
_refine_ls_R_factor_gt           0.0477
_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)+(0.0221P)²+13.3524P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0973
_refine_ls_wR_factor_ref         0.1148
_reflns_Friedel_coverage         0.000
_reflns_number_gt                7041
_reflns_number_total             8943
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            1W.cif
_cod_data_source_block           1w
_cod_database_code               4517628
_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   0.484
_shelx_estimated_absorpt_t_min   0.449
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.5485(13)
 0.4515(13)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All N(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Rotating group:
 N7(H7A,H7B), N8(H8A,H8B)
3.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C4(H4), C21(H21), C2(H2), C20(H20), C36(H36), C8(H8), C10(H10),
 C1(H1), C35(H35), C37(H37), C34(H34), C19(H19), C22(H22), C16(H16), C32(H32),
 C30(H30), C39(H39), C13(H13), C24(H24), C23(H23), C27(H27), C42(H42), C55(H55),
  C43(H43), C15(H15), C40(H40), C50(H50), C56(H56), C26(H26), C12(H12),
 C49(H49), C47(H47), C53(H53), C52(H52), C45(H45), C54(H54), C46(H46)
3.c Idealised Me refined as rotating group:
 C17(H17A,H17B,H17C), C44(H44A,H44B,H44C)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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 0.59029(5) 0.39857(4) 0.53529(3) 0.02559(13) Uani 1 1 d . . . . .
I2 I -0.32993(5) -0.43828(4) -0.05909(3) 0.02914(13) Uani 1 1 d . . . . .
Cu2 Cu -0.43479(9) -0.49627(7) 0.06095(6) 0.0251(2) Uani 1 1 d . . . . .
Cu1 Cu 0.44090(8) 0.49712(7) 0.56168(6) 0.0253(2) Uani 1 1 d . . . . .
O2 O 1.1674(5) 1.0360(5) 1.2548(3) 0.0355(14) Uani 1 1 d . . . . .
N4 N 0.5122(6) 0.6302(5) 0.6732(4) 0.0245(14) Uani 1 1 d . . . . .
N6 N 0.5821(6) 1.3566(5) 1.0475(4) 0.0226(14) Uani 1 1 d . . . . .
O1 O -0.5880(6) 0.0853(5) 0.7638(3) 0.0415(15) Uani 1 1 d . . . . .
N1 N -0.3552(6) -0.3623(5) 0.1711(4) 0.0277(15) Uani 1 1 d . . . . .
N5 N 0.6362(6) 0.9913(5) 0.9284(4) 0.0218(14) Uani 1 1 d . . . . .
N3 N 0.2770(6) 0.3618(5) 0.5422(4) 0.0238(14) Uani 1 1 d . . . . .
N2 N -0.1195(6) 0.0050(5) 0.4217(4) 0.0252(14) Uani 1 1 d . . . . .
C3 C 0.6167(7) 0.8109(6) 0.8275(4) 0.0202(15) Uani 1 1 d . . . . .
C5 C 0.5886(7) 0.6281(6) 0.7254(5) 0.0297(18) Uani 1 1 d . . . . .
H5 H 0.605993 0.563303 0.709492 0.036 Uiso 1 1 calc R . . . .
C4 C 0.6436(7) 0.7172(5) 0.8020(4) 0.0262(17) Uani 1 1 d . . . . .
H4 H 0.699083 0.713767 0.836463 0.031 Uiso 1 1 calc R . . . .
C21 C 0.6488(7) 1.3529(6) 1.1050(4) 0.0268(17) Uani 1 1 d . . . . .
H21 H 0.675551 1.414958 1.157181 0.032 Uiso 1 1 calc R . . . .
C2 C 0.5390(7) 0.8134(6) 0.7724(5) 0.0290(18) Uani 1 1 d . . . . .
H2 H 0.519963 0.877013 0.786555 0.035 Uiso 1 1 calc R . . . .
C20 C 0.5428(8) 1.2643(6) 0.9748(5) 0.032(2) Uani 1 1 d . . . . .
H20 H 0.493271 1.262365 0.932867 0.038 Uiso 1 1 calc R . . . .
C6 C 0.6725(7) 0.9073(6) 0.9087(4) 0.0234(16) Uani 1 1 d . . . . .
C11 C 0.9078(7) 1.0114(6) 1.0903(4) 0.0235(16) Uani 1 1 d . . . . .
C36 C -0.4065(7) -0.3697(6) 0.2367(5) 0.0289(18) Uani 1 1 d . . . . .
H36 H -0.473784 -0.440698 0.230460 0.035 Uiso 1 1 calc R . . . .
C8 C 0.7737(7) 1.0903(6) 1.0545(4) 0.0201(15) Uani 1 1 d . . . . .
H8 H 0.807166 1.155234 1.105111 0.024 Uiso 1 1 calc R . . . .
C33 C -0.2710(7) -0.1765(6) 0.3243(5) 0.0261(17) Uani 1 1 d . . . . .
C10 C 0.7587(7) 0.9109(6) 0.9596(4) 0.0247(17) Uani 1 1 d . . . . .
H10 H 0.781025 0.849333 0.943685 0.030 Uiso 1 1 calc R . . . .
C1 C 0.4900(8) 0.7230(7) 0.6975(5) 0.034(2) Uani 1 1 d . . . . .
H1 H 0.437306 0.726558 0.660852 0.041 Uiso 1 1 calc R . . . .
C18 C 0.6460(7) 1.1727(6) 1.0181(4) 0.0207(16) Uani 1 1 d . . . . .
C9 C 0.8137(7) 1.0047(6) 1.0347(4) 0.0231(16) Uani 1 1 d . . . . .
C35 C -0.2577(7) -0.2624(6) 0.1825(5) 0.0257(17) Uani 1 1 d . . . . .
H35 H -0.218145 -0.254662 0.136848 0.031 Uiso 1 1 calc R . . . .
C38 C -0.3691(7) 0.0424(6) 0.5862(4) 0.0232(16) Uani 1 1 d . . . . .
C37 C -0.3688(8) -0.2804(6) 0.3145(5) 0.0301(19) Uani 1 1 d . . . . .
H37 H -0.409266 -0.290807 0.359300 0.036 Uiso 1 1 calc R . . . .
C34 C -0.2122(7) -0.1697(6) 0.2581(5) 0.0259(17) Uani 1 1 d . . . . .
H34 H -0.140818 -0.102040 0.263964 0.031 Uiso 1 1 calc R . . . .
C7 C 0.6861(7) 1.0817(6) 1.0015(4) 0.0231(16) Uani 1 1 d . . . . .
C25 C 0.0410(7) 0.1885(6) 0.5105(5) 0.0234(17) Uani 1 1 d . . . . .
C19 C 0.5716(8) 1.1739(6) 0.9591(5) 0.0295(18) Uani 1 1 d . . . . .
H19 H 0.540614 1.110852 0.907448 0.035 Uiso 1 1 calc R . . . .
C22 C 0.6808(8) 1.2656(6) 1.0934(5) 0.0306(19) Uani 1 1 d . . . . .
H22 H 0.727551 1.268222 1.137298 0.037 Uiso 1 1 calc R . . . .
C16 C 0.9357(7) 0.9192(6) 1.0759(5) 0.0278(17) Uani 1 1 d . . . . .
H16 H 0.894809 0.850659 1.028317 0.033 Uiso 1 1 calc R . . . .
C32 C -0.1644(7) 0.1119(6) 0.5477(5) 0.0262(17) Uani 1 1 d . . . . .
H32 H -0.136187 0.177659 0.597880 0.031 Uiso 1 1 calc R . . . .
C30 C -0.3175(7) -0.0662(6) 0.4557(5) 0.0281(18) Uani 1 1 d . . . . .
H30 H -0.397769 -0.125251 0.440263 0.034 Uiso 1 1 calc R . . . .
C39 C -0.4650(7) -0.0540(6) 0.5912(5) 0.0273(17) Uani 1 1 d . . . . .
H39 H -0.479369 -0.129284 0.554121 0.033 Uiso 1 1 calc R . . . .
C41 C -0.5228(7) 0.0644(7) 0.7030(5) 0.0269(17) Uani 1 1 d . . . . .
C31 C -0.2837(7) 0.0301(6) 0.5296(5) 0.0257(17) Uani 1 1 d . . . . .
C14 C 1.0822(8) 1.0223(6) 1.1983(5) 0.0316(19) Uani 1 1 d . . . . .
C51 C 0.9706(8) 0.3652(7) 0.9392(6) 0.038(2) Uani 1 1 d . . . . .
C13 C 1.0579(7) 1.1165(7) 1.2139(5) 0.036(2) Uani 1 1 d . . . . .
H13 H 1.100030 1.184964 1.261320 0.044 Uiso 1 1 calc R . . . .
C24 C 0.1211(7) 0.1750(6) 0.4581(5) 0.0294(18) Uani 1 1 d . . . . .
H24 H 0.097015 0.106525 0.410136 0.035 Uiso 1 1 calc R . . . .
C23 C 0.2369(8) 0.2626(6) 0.4765(5) 0.0323(18) Uani 1 1 d . . . . .
H23 H 0.291123 0.251547 0.440216 0.039 Uiso 1 1 calc R . . . .
C27 C 0.1995(8) 0.3736(7) 0.5918(5) 0.037(2) Uani 1 1 d . . . . .
H27 H 0.226147 0.443289 0.639199 0.045 Uiso 1 1 calc R . . . .
C17 C 1.1965(8) 0.9413(7) 1.2389(5) 0.039(2) Uani 1 1 d . . . . .
H17A H 1.125794 0.872710 1.238676 0.058 Uiso 1 1 calc GR . . . .
H17B H 1.260766 0.962352 1.281817 0.058 Uiso 1 1 calc GR . . . .
H17C H 1.222913 0.923962 1.185121 0.058 Uiso 1 1 calc GR . . . .
C29 C -0.2340(7) -0.0750(6) 0.4054(4) 0.0225(16) Uani 1 1 d . . . . .
C28 C -0.0866(7) 0.0983(6) 0.4933(4) 0.0224(16) Uani 1 1 d . . . . .
C42 C -0.4299(7) 0.1633(7) 0.6970(5) 0.0336(19) Uani 1 1 d . . . . .
H42 H -0.418347 0.238483 0.732268 0.040 Uiso 1 1 calc R . . . .
C55 C 1.0417(9) 0.3926(7) 0.8153(6) 0.042(2) Uani 1 1 d . . . . .
H55 H 1.104011 0.405325 0.783113 0.050 Uiso 1 1 calc R . . . .
C43 C -0.3545(7) 0.1516(6) 0.6397(5) 0.0315(19) Uani 1 1 d . . . . .
H43 H -0.291343 0.219526 0.636741 0.038 Uiso 1 1 calc R . . . .
N7 N 0.9904(8) 0.3527(7) 1.0133(5) 0.058(2) Uani 1 1 d . . . . .
H7A H 0.955135 0.383813 1.049017 0.070 Uiso 1 1 d GR . . . .
H7B H 0.961403 0.279792 1.004677 0.070 Uiso 1 1 d GR . . . .
C15 C 1.0208(7) 0.9238(6) 1.1285(5) 0.0292(18) Uani 1 1 d . . . . .
H15 H 1.037286 0.858914 1.116723 0.035 Uiso 1 1 calc R . . . .
C40 C -0.5406(8) -0.0436(7) 0.6487(5) 0.037(2) Uani 1 1 d . . . . .
H40 H -0.605053 -0.111531 0.650654 0.044 Uiso 1 1 calc R . . . .
C50 C 0.1652(9) 0.6471(8) 0.6884(6) 0.044(2) Uani 1 1 d . . . . .
H50 H 0.236895 0.658559 0.716371 0.053 Uiso 1 1 calc R . . . .
C56 C 1.0611(8) 0.3851(7) 0.8905(5) 0.037(2) Uani 1 1 d . . . . .
H56 H 1.136734 0.393459 0.909384 0.044 Uiso 1 1 calc R . . . .
C26 C 0.0820(7) 0.2910(7) 0.5793(5) 0.038(2) Uani 1 1 d . . . . .
H26 H 0.030266 0.304326 0.617127 0.045 Uiso 1 1 calc R . . . .
C12 C 0.9733(8) 1.1114(7) 1.1613(5) 0.035(2) Uani 1 1 d . . . . .
H12 H 0.958389 1.177197 1.172925 0.042 Uiso 1 1 calc R . . . .
C49 C 0.0615(8) 0.6184(7) 0.7236(6) 0.044(2) Uani 1 1 d . . . . .
H49 H 0.062838 0.610915 0.775558 0.053 Uiso 1 1 calc R . . . .
C48 C -0.0428(9) 0.6009(7) 0.6834(6) 0.047(2) Uani 1 1 d . . . . .
C47 C -0.0408(9) 0.6126(8) 0.6070(7) 0.052(3) Uani 1 1 d . . . . .
H47 H -0.111835 0.601513 0.578347 0.062 Uiso 1 1 calc R . . . .
N8 N -0.1469(8) 0.5750(8) 0.7174(6) 0.064(3) Uani 1 1 d . . . . .
H8A H -0.145043 0.541245 0.750498 0.077 Uiso 1 1 d GR . . . .
H8B H -0.151250 0.638519 0.744330 0.077 Uiso 1 1 d GR . . . .
C53 C 0.8449(9) 0.3657(8) 0.8358(6) 0.050(3) Uani 1 1 d . . . . .
H53 H 0.770692 0.360800 0.817721 0.060 Uiso 1 1 calc R . . . .
C52 C 0.8629(9) 0.3569(8) 0.9096(7) 0.054(3) Uani 1 1 d . . . . .
H52 H 0.800243 0.344759 0.941544 0.065 Uiso 1 1 calc R . . . .
C45 C 0.1649(10) 0.6590(8) 0.6132(6) 0.052(3) Uani 1 1 d . . . . .
H45 H 0.236098 0.680315 0.589822 0.062 Uiso 1 1 calc R . . . .
C54 C 0.9343(9) 0.3819(7) 0.7869(6) 0.047(2) Uani 1 1 d . . . . .
H54 H 0.920856 0.385404 0.734761 0.057 Uiso 1 1 calc R . . . .
C44 C -0.6884(10) -0.0134(9) 0.7662(7) 0.053(3) Uani 1 1 d . . . . .
H44A H -0.741202 -0.054776 0.712878 0.080 Uiso 1 1 calc GR . . . .
H44B H -0.731955 0.011550 0.809416 0.080 Uiso 1 1 calc GR . . . .
H44C H -0.661559 -0.065273 0.777999 0.080 Uiso 1 1 calc GR . . . .
C46 C 0.0603(10) 0.6395(8) 0.5730(7) 0.053(3) Uani 1 1 d . . . . .
H46 H 0.058496 0.644932 0.520421 0.064 Uiso 1 1 calc R . . . .
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 58.27(4) 2_666 . ?
Cu2 I2 Cu2 59.44(4) . 2_445 ?
I2 Cu2 I2 120.56(4) . 2_445 ?
Cu2 Cu2 I2 61.08(4) 2_445 . ?
Cu2 Cu2 I2 59.48(4) 2_445 2_445 ?
N6 Cu2 I2 103.91(18) 1_434 2_445 ?
N6 Cu2 I2 102.46(18) 1_434 . ?
N6 Cu2 Cu2 117.40(17) 1_434 2_445 ?
N1 Cu2 I2 104.9(2) . 2_445 ?
N1 Cu2 I2 110.10(19) . . ?
N1 Cu2 Cu2 127.29(19) . 2_445 ?
N1 Cu2 N6 115.2(2) . 1_434 ?
I1 Cu1 I1 121.73(4) 2_666 . ?
Cu1 Cu1 I1 60.84(4) 2_666 . ?
Cu1 Cu1 I1 60.88(4) 2_666 2_666 ?
N4 Cu1 I1 102.89(18) . 2_666 ?
N4 Cu1 I1 104.91(19) . . ?
N4 Cu1 Cu1 119.56(18) . 2_666 ?
N3 Cu1 I1 104.15(18) . . ?
N3 Cu1 I1 102.86(18) . 2_666 ?
N3 Cu1 Cu1 118.66(18) . 2_666 ?
N3 Cu1 N4 121.7(3) . . ?
C14 O2 C17 116.8(6) . . ?
C5 N4 Cu1 119.2(5) . . ?
C5 N4 C1 117.1(7) . . ?
C1 N4 Cu1 123.7(6) . . ?
C21 N6 Cu2 121.8(5) . 1_676 ?
C21 N6 C20 115.8(6) . . ?
C20 N6 Cu2 121.6(5) . 1_676 ?
C41 O1 C44 116.0(7) . . ?
C36 N1 Cu2 118.3(5) . . ?
C36 N1 C35 116.4(6) . . ?
C35 N1 Cu2 125.2(5) . . ?
C6 N5 C7 118.3(6) . . ?
C23 N3 Cu1 123.6(5) . . ?
C27 N3 Cu1 119.8(5) . . ?
C27 N3 C23 116.4(7) . . ?
C29 N2 C28 116.1(7) . . ?
C4 C3 C2 117.2(6) . . ?
C4 C3 C6 121.5(7) . . ?
C2 C3 C6 121.2(6) . . ?
N4 C5 H5 118.7 . . ?
N4 C5 C4 122.6(7) . . ?
C4 C5 H5 118.7 . . ?
C3 C4 C5 119.7(7) . . ?
C3 C4 H4 120.1 . . ?
C5 C4 H4 120.1 . . ?
N6 C21 H21 117.9 . . ?
N6 C21 C22 124.2(7) . . ?
C22 C21 H21 117.9 . . ?
C3 C2 H2 120.2 . . ?
C1 C2 C3 119.5(7) . . ?
C1 C2 H2 120.2 . . ?
N6 C20 H20 118.6 . . ?
N6 C20 C19 122.9(7) . . ?
C19 C20 H20 118.6 . . ?
N5 C6 C3 116.4(7) . . ?
N5 C6 C10 122.4(6) . . ?
C10 C6 C3 121.2(6) . . ?
C16 C11 C9 121.9(6) . . ?
C16 C11 C12 116.1(7) . . ?
C12 C11 C9 122.0(7) . . ?
N1 C36 H36 117.6 . . ?
N1 C36 C37 124.7(7) . . ?
C37 C36 H36 117.6 . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C7 C8 C9 120.9(6) . . ?
C37 C33 C29 119.6(7) . . ?
C34 C33 C37 117.9(7) . . ?
C34 C33 C29 122.5(7) . . ?
C6 C10 H10 119.7 . . ?
C6 C10 C9 120.6(7) . . ?
C9 C10 H10 119.7 . . ?
N4 C1 C2 123.8(8) . . ?
N4 C1 H1 118.1 . . ?
C2 C1 H1 118.1 . . ?
C19 C18 C7 122.8(6) . . ?
C22 C18 C7 122.4(7) . . ?
C22 C18 C19 114.8(7) . . ?
C8 C9 C11 122.2(6) . . ?
C8 C9 C10 116.1(7) . . ?
C10 C9 C11 121.6(7) . . ?
N1 C35 H35 118.5 . . ?
N1 C35 C34 122.9(7) . . ?
C34 C35 H35 118.5 . . ?
C39 C38 C31 121.4(6) . . ?
C39 C38 C43 117.0(7) . . ?
C43 C38 C31 121.6(7) . . ?
C36 C37 H37 120.9 . . ?
C33 C37 C36 118.1(7) . . ?
C33 C37 H37 120.9 . . ?
C33 C34 C35 119.8(7) . . ?
C33 C34 H34 120.1 . . ?
C35 C34 H34 120.1 . . ?
N5 C7 C8 121.8(6) . . ?
N5 C7 C18 115.7(7) . . ?
C8 C7 C18 122.5(6) . . ?
C24 C25 C28 122.0(6) . . ?
C24 C25 C26 117.4(7) . . ?
C26 C25 C28 120.6(7) . . ?
C20 C19 C18 121.2(7) . . ?
C20 C19 H19 119.4 . . ?
C18 C19 H19 119.4 . . ?
C21 C22 C18 120.9(7) . . ?
C21 C22 H22 119.5 . . ?
C18 C22 H22 119.5 . . ?
C11 C16 H16 118.9 . . ?
C15 C16 C11 122.1(7) . . ?
C15 C16 H16 118.9 . . ?
C31 C32 H32 119.7 . . ?
C28 C32 H32 119.7 . . ?
C28 C32 C31 120.6(7) . . ?
C31 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C29 C30 C31 119.8(7) . . ?
C38 C39 H39 119.0 . . ?
C38 C39 C40 121.9(7) . . ?
C40 C39 H39 119.0 . . ?
O1 C41 C42 115.5(7) . . ?
O1 C41 C40 125.8(8) . . ?
C40 C41 C42 118.7(8) . . ?
C32 C31 C38 121.8(7) . . ?
C32 C31 C30 116.3(8) . . ?
C30 C31 C38 121.8(7) . . ?
O2 C14 C13 115.7(7) . . ?
O2 C14 C15 125.4(7) . . ?
C15 C14 C13 119.0(8) . . ?
C56 C51 N7 119.9(9) . . ?
C52 C51 N7 123.0(9) . . ?
C52 C51 C56 117.1(9) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 C14 120.3(7) . . ?
C12 C13 H13 119.9 . . ?
C25 C24 H24 120.4 . . ?
C25 C24 C23 119.1(7) . . ?
C23 C24 H24 120.4 . . ?
N3 C23 C24 124.0(8) . . ?
N3 C23 H23 118.0 . . ?
C24 C23 H23 118.0 . . ?
N3 C27 H27 117.9 . . ?
N3 C27 C26 124.2(7) . . ?
C26 C27 H27 117.9 . . ?
O2 C17 H17A 109.5 . . ?
O2 C17 H17B 109.5 . . ?
O2 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N2 C29 C33 115.9(7) . . ?
N2 C29 C30 124.1(6) . . ?
C30 C29 C33 120.0(7) . . ?
N2 C28 C25 115.9(7) . . ?
N2 C28 C32 123.1(7) . . ?
C32 C28 C25 121.0(6) . . ?
C41 C42 H42 119.9 . . ?
C43 C42 C41 120.1(7) . . ?
C43 C42 H42 119.9 . . ?
C56 C55 H55 119.5 . . ?
C54 C55 H55 119.5 . . ?
C54 C55 C56 121.0(9) . . ?
C38 C43 H43 119.2 . . ?
C42 C43 C38 121.7(7) . . ?
C42 C43 H43 119.2 . . ?
C51 N7 H7A 109.3 . . ?
C51 N7 H7B 109.0 . . ?
H7A N7 H7B 109.4 . . ?
C16 C15 C14 120.5(7) . . ?
C16 C15 H15 119.8 . . ?
C14 C15 H15 119.8 . . ?
C39 C40 H40 119.7 . . ?
C41 C40 C39 120.5(8) . . ?
C41 C40 H40 119.7 . . ?
C49 C50 H50 119.7 . . ?
C45 C50 H50 119.7 . . ?
C45 C50 C49 120.7(10) . . ?
C51 C56 H56 119.6 . . ?
C55 C56 C51 120.8(9) . . ?
C55 C56 H56 119.6 . . ?
C25 C26 H26 120.5 . . ?
C27 C26 C25 119.0(7) . . ?
C27 C26 H26 120.5 . . ?
C11 C12 H12 119.0 . . ?
C13 C12 C11 122.0(7) . . ?
C13 C12 H12 119.0 . . ?
C50 C49 H49 120.0 . . ?
C48 C49 C50 120.1(10) . . ?
C48 C49 H49 120.0 . . ?
C49 C48 C47 118.1(10) . . ?
C49 C48 N8 121.7(10) . . ?
N8 C48 C47 120.3(10) . . ?
C48 C47 H47 119.4 . . ?
C46 C47 C48 121.3(10) . . ?
C46 C47 H47 119.4 . . ?
C48 N8 H8A 109.0 . . ?
C48 N8 H8B 109.1 . . ?
H8A N8 H8B 109.4 . . ?
C52 C53 H53 119.7 . . ?
C52 C53 C54 120.6(10) . . ?
C54 C53 H53 119.7 . . ?
C51 C52 H52 119.1 . . ?
C53 C52 C51 121.7(10) . . ?
C53 C52 H52 119.1 . . ?
C50 C45 H45 120.6 . . ?
C46 C45 C50 118.8(10) . . ?
C46 C45 H45 120.6 . . ?
C55 C54 C53 118.7(10) . . ?
C55 C54 H54 120.7 . . ?
C53 C54 H54 120.7 . . ?
O1 C44 H44A 109.5 . . ?
O1 C44 H44B 109.5 . . ?
O1 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C47 C46 C45 121.1(10) . . ?
C47 C46 H46 119.5 . . ?
C45 C46 H46 119.5 . . ?
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 2.6840(11) 2_666 ?
I1 Cu1 2.6850(11) . ?
I2 Cu2 2.6868(12) 2_445 ?
I2 Cu2 2.6442(11) . ?
Cu2 Cu2 2.6431(19) 2_445 ?
Cu2 N6 2.046(6) 1_434 ?
Cu2 N1 2.035(6) . ?
Cu1 Cu1 2.6140(19) 2_666 ?
Cu1 N4 2.037(6) . ?
Cu1 N3 2.030(6) . ?
O2 C14 1.367(10) . ?
O2 C17 1.426(10) . ?
N4 C5 1.341(10) . ?
N4 C1 1.342(10) . ?
N6 C21 1.340(10) . ?
N6 C20 1.358(9) . ?
O1 C41 1.363(10) . ?
O1 C44 1.417(11) . ?
N1 C36 1.325(10) . ?
N1 C35 1.343(9) . ?
N5 C6 1.345(9) . ?
N5 C7 1.355(9) . ?
N3 C23 1.334(9) . ?
N3 C27 1.321(11) . ?
N2 C29 1.341(10) . ?
N2 C28 1.357(9) . ?
C3 C4 1.387(10) . ?
C3 C2 1.392(10) . ?
C3 C6 1.484(9) . ?
C5 H5 0.9500 . ?
C5 C4 1.395(10) . ?
C4 H4 0.9500 . ?
C21 H21 0.9500 . ?
C21 C22 1.366(11) . ?
C2 H2 0.9500 . ?
C2 C1 1.374(10) . ?
C20 H20 0.9500 . ?
C20 C19 1.370(11) . ?
C6 C10 1.378(11) . ?
C11 C9 1.485(11) . ?
C11 C16 1.389(11) . ?
C11 C12 1.412(10) . ?
C36 H36 0.9500 . ?
C36 C37 1.398(10) . ?
C8 H8 0.9500 . ?
C8 C9 1.399(10) . ?
C8 C7 1.380(10) . ?
C33 C37 1.384(10) . ?
C33 C34 1.378(11) . ?
C33 C29 1.509(10) . ?
C10 H10 0.9500 . ?
C10 C9 1.401(10) . ?
C1 H1 0.9500 . ?
C18 C7 1.470(10) . ?
C18 C19 1.404(11) . ?
C18 C22 1.392(10) . ?
C35 H35 0.9500 . ?
C35 C34 1.393(10) . ?
C38 C39 1.388(10) . ?
C38 C31 1.475(11) . ?
C38 C43 1.399(10) . ?
C37 H37 0.9500 . ?
C34 H34 0.9500 . ?
C25 C24 1.381(12) . ?
C25 C28 1.500(10) . ?
C25 C26 1.389(10) . ?
C19 H19 0.9500 . ?
C22 H22 0.9500 . ?
C16 H16 0.9500 . ?
C16 C15 1.378(11) . ?
C32 H32 0.9500 . ?
C32 C31 1.391(11) . ?
C32 C28 1.381(11) . ?
C30 H30 0.9500 . ?
C30 C31 1.400(10) . ?
C30 C29 1.380(11) . ?
C39 H39 0.9500 . ?
C39 C40 1.390(12) . ?
C41 C42 1.399(11) . ?
C41 C40 1.379(11) . ?
C14 C13 1.384(12) . ?
C14 C15 1.383(10) . ?
C51 N7 1.403(12) . ?
C51 C56 1.402(12) . ?
C51 C52 1.391(14) . ?
C13 H13 0.9500 . ?
C13 C12 1.371(12) . ?
C24 H24 0.9500 . ?
C24 C23 1.384(11) . ?
C23 H23 0.9500 . ?
C27 H27 0.9500 . ?
C27 C26 1.385(11) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C42 H42 0.9500 . ?
C42 C43 1.388(12) . ?
C55 H55 0.9500 . ?
C55 C56 1.386(13) . ?
C55 C54 1.367(14) . ?
C43 H43 0.9500 . ?
N7 H7A 0.8601 . ?
N7 H7B 0.8604 . ?
C15 H15 0.9500 . ?
C40 H40 0.9500 . ?
C50 H50 0.9500 . ?
C50 C49 1.394(14) . ?
C50 C45 1.381(14) . ?
C56 H56 0.9500 . ?
C26 H26 0.9500 . ?
C12 H12 0.9500 . ?
C49 H49 0.9500 . ?
C49 C48 1.374(13) . ?
C48 C47 1.400(14) . ?
C48 N8 1.385(13) . ?
C47 H47 0.9500 . ?
C47 C46 1.355(15) . ?
N8 H8A 0.8607 . ?
N8 H8B 0.8602 . ?
C53 H53 0.9500 . ?
C53 C52 1.367(15) . ?
C53 C54 1.393(15) . ?
C52 H52 0.9500 . ?
C45 H45 0.9500 . ?
C45 C46 1.367(14) . ?
C54 H54 0.9500 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C46 H46 0.9500 . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.5485(13)
2 0.4515(13)
