#------------------------------------------------------------------------------
#$Date: 2017-09-14 05:20:38 +0300 (Thu, 14 Sep 2017) $
#$Revision: 200868 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/91/7229167.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_7229167
loop_
_publ_author_name
'Jin, Hong-Guang'
'Hong, Xu-Jia'
'Tan, Hao-Chong'
'Qin, Wei'
'Lin, Xiao-Ming'
'Cai, Yue-Peng'
_publ_section_title
;
 Achiral aromatic solvent-induced assemblies of the 3-D homochiral porous
 3d-4f heterometallic-organic frameworks based on isonicotinic acid
;
_journal_name_full               CrystEngComm
_journal_paper_doi               10.1039/C7CE01580A
_journal_year                    2017
_chemical_formula_sum            'C42 H42 Cu7 I6 N7 O21 Pr2'
_chemical_formula_weight         2468.83
_chemical_name_systematic
; 
 ? 
;
_space_group_IT_number           11
_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_Hall  '-P 2yb'
_symmetry_space_group_name_H-M   'P 1 21/m 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-97
_audit_update_record
;
2017-08-17 deposited with the CCDC.
2017-09-13 downloaded from the CCDC.
;
_cell_angle_alpha                90.00
_cell_angle_beta                 99.0490(10)
_cell_angle_gamma                90.00
_cell_formula_units_Z            2
_cell_length_a                   7.0697(5)
_cell_length_b                   24.7757(19)
_cell_length_c                   18.1496(14)
_cell_measurement_reflns_used    7543
_cell_measurement_temperature    298(2)
_cell_measurement_theta_max      27.77
_cell_measurement_theta_min      2.27
_cell_volume                     3139.5(4)
_computing_cell_refinement       'Bruker SMART'
_computing_data_collection       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 2008)'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_diffrn_ambient_temperature      298(2)
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0373
_diffrn_reflns_av_sigmaI/netI    0.0270
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_h_min       -8
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            30634
_diffrn_reflns_theta_full        25.25
_diffrn_reflns_theta_max         25.25
_diffrn_reflns_theta_min         1.64
_exptl_absorpt_coefficient_mu    6.865
_exptl_absorpt_correction_T_max  0.5189
_exptl_absorpt_correction_T_min  0.3266
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS (drick 1996)'
_exptl_crystal_colour            'pale yellow'
_exptl_crystal_density_diffrn    2.612
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             2300
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.17
_exptl_crystal_size_min          0.11
_refine_diff_density_max         1.633
_refine_diff_density_min         -1.605
_refine_diff_density_rms         0.198
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.068
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     413
_refine_ls_number_reflns         5826
_refine_ls_number_restraints     6
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0380
_refine_ls_R_factor_gt           0.0343
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'calc w=1/[σ²(Fo²)+(0.0416P)²+18.8245P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0905
_refine_ls_wR_factor_ref         0.0930
_reflns_number_gt                5276
_reflns_number_total             5826
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            c7ce01580a2.cif
_cod_data_source_block           f
_cod_depositor_comments
;
The following automatic conversions were performed:

'_symmetry_cell_setting' value 'Monoclinic' changed to 'monoclinic'
according to
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 from 2011-04-26.

Automatic conversion script
Id: cif_fix_values 4973 2017-02-22 13:04:09Z antanas 
;
_cod_original_sg_symbol_H-M      P2(1)/m
_cod_database_code               7229167
loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, y+1/2, -z'
'-x, -y, -z'
'x, -y-1/2, 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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
Pr1 Pr 0.71713(5) 0.596968(12) 0.015558(16) 0.02451(10) Uani 1 1 d .
Cu1 Cu 0.25082(15) 0.68363(6) 0.44611(5) 0.0712(4) Uani 1 1 d .
Cu2 Cu 0.26952(19) 0.7500 0.56708(7) 0.0464(3) Uani 1 2 d S
Cu3 Cu 0.32496(14) 0.58038(4) 0.56057(5) 0.0489(2) Uani 1 1 d .
Cu4 Cu -0.12384(14) 0.50789(4) 0.54463(5) 0.0470(2) Uani 1 1 d .
I1 I -0.02675(9) 0.7500 0.44219(4) 0.04023(15) Uani 1 2 d S
I2 I 0.51985(6) 0.670182(17) 0.55633(2) 0.03761(12) Uani 1 1 d .
I3 I -0.00925(6) 0.589390(16) 0.47014(2) 0.03480(11) Uani 1 1 d .
I4 I -0.5000 0.5000 0.5000 0.0680(3) Uani 1 2 d S
O1 O 0.4401(8) 0.6257(3) 0.0857(3) 0.0626(15) Uani 1 1 d .
O2 O 0.7318(8) 0.6333(2) 0.1453(3) 0.0569(14) Uani 1 1 d .
O3 O -0.3119(12) 0.7500 0.8472(5) 0.070(2) Uani 1 2 d S
O4 O -0.0350(12) 0.7500 0.9181(4) 0.0558(19) Uani 1 2 d S
O5 O 0.4273(7) 0.56216(19) 0.9500(2) 0.0399(11) Uani 1 1 d .
O6 O 0.2942(7) 0.48268(18) 0.9180(2) 0.0432(11) Uani 1 1 d .
O7 O -0.1981(7) 0.52957(18) 0.9231(2) 0.0411(11) Uani 1 1 d .
O8 O -0.1740(8) 0.61494(19) 0.8963(2) 0.0460(12) Uani 1 1 d .
O9 O 1.0534(7) 0.5727(2) 0.0570(3) 0.0470(12) Uani 1 1 d .
O10 O 0.5578(10) 0.6783(2) -0.0442(4) 0.0756(19) Uani 1 1 d .
O11 O 0.9385(10) 0.6776(2) 0.0345(3) 0.083(2) Uani 1 1 d .
H9A H 1.0960 0.5417 0.0592 0.124 Uiso 1 1 d R
H9B H 1.1408 0.5914 0.0487 0.124 Uiso 1 1 d R
H10A H 0.6201 0.7020 -0.0618 0.124 Uiso 1 1 d R
H10B H 0.4586 0.6928 -0.0397 0.124 Uiso 1 1 d R
H11A H 0.9150 0.7041 0.0573 0.124 Uiso 1 1 d R
H11B H 1.0160 0.6877 0.0081 0.124 Uiso 1 1 d R
H12A H 0.7571 0.7500 0.1333 0.124 Uiso 0.50 2 d SPRD
H12B H 0.8588 0.7500 0.2053 0.124 Uiso 0.50 2 d SPRD
O12 O 0.8700(15) 0.7500 0.1586(5) 0.043(3) Uani 0.50 2 d SPD
O13 O 0.326(2) 0.7500 0.0134(12) 0.081(6) Uani 0.50 2 d SPD
H13A H 0.36(4) 0.7500 0.062(4) 0.122 Uiso 0.50 2 d SPD
H13B H 0.205(4) 0.7500 -0.003(14) 0.122 Uiso 0.50 2 d SPD
N1 N 0.3409(8) 0.6676(3) 0.3484(3) 0.0473(15) Uani 1 1 d .
N2 N 0.1442(11) 0.7500 0.6602(4) 0.0348(16) Uani 1 2 d S
N3 N 0.3443(7) 0.5630(2) 0.6707(3) 0.0337(11) Uani 1 1 d .
N4 N -0.1292(8) 0.5272(2) 0.6521(3) 0.0359(12) Uani 1 1 d .
C1 C 0.5553(12) 0.6352(3) 0.1435(4) 0.0449(17) Uani 1 1 d .
C2 C 0.4759(10) 0.6475(3) 0.2148(4) 0.0416(16) Uani 1 1 d .
C3 C 0.2857(12) 0.6575(4) 0.2156(4) 0.060(2) Uani 1 1 d .
H3 H 0.1984 0.6572 0.1715 0.073 Uiso 1 1 calc R
C4 C 0.2258(11) 0.6681(4) 0.2831(4) 0.064(3) Uani 1 1 d .
H4 H 0.0972 0.6761 0.2828 0.077 Uiso 1 1 calc R
C5 C 0.5254(11) 0.6566(4) 0.3476(4) 0.058(2) Uani 1 1 d .
H5 H 0.6083 0.6553 0.3927 0.069 Uiso 1 1 calc R
C6 C 0.5989(11) 0.6468(4) 0.2821(4) 0.056(2) Uani 1 1 d .
H6 H 0.7288 0.6400 0.2835 0.067 Uiso 1 1 calc R
C7 C -0.1385(16) 0.7500 0.8560(6) 0.044(2) Uani 1 2 d S
C8 C -0.0356(14) 0.7500 0.7880(5) 0.038(2) Uani 1 2 d S
C9 C -0.1400(15) 0.7500 0.7166(6) 0.050(3) Uani 1 2 d S
H9 H -0.2732 0.7500 0.7099 0.060 Uiso 1 2 calc SR
C10 C -0.0456(14) 0.7500 0.6559(6) 0.047(2) Uani 1 2 d S
H10 H -0.1192 0.7500 0.6087 0.056 Uiso 1 2 calc SR
C11 C 0.2445(14) 0.7500 0.7293(6) 0.045(2) Uani 1 2 d S
H11 H 0.3775 0.7500 0.7346 0.054 Uiso 1 2 calc SR
C12 C 0.1595(15) 0.7500 0.7933(6) 0.048(2) Uani 1 2 d S
H12 H 0.2357 0.7500 0.8400 0.057 Uiso 1 2 calc SR
C13 C 0.3600(8) 0.5275(2) 0.9039(3) 0.0297(13) Uani 1 1 d .
C14 C 0.3537(8) 0.5404(2) 0.8217(3) 0.0293(12) Uani 1 1 d .
C15 C 0.3790(9) 0.5924(3) 0.7979(4) 0.0351(14) Uani 1 1 d .
H15 H 0.4002 0.6206 0.8320 0.042 Uiso 1 1 calc R
C16 C 0.3722(10) 0.6018(3) 0.7222(4) 0.0377(15) Uani 1 1 d .
H16 H 0.3879 0.6371 0.7065 0.045 Uiso 1 1 calc R
C17 C 0.3212(9) 0.5128(3) 0.6948(4) 0.0374(14) Uani 1 1 d .
H17 H 0.3037 0.4849 0.6601 0.045 Uiso 1 1 calc R
C18 C 0.3223(9) 0.5004(3) 0.7691(3) 0.0358(14) Uani 1 1 d .
H18 H 0.3018 0.4651 0.7833 0.043 Uiso 1 1 calc R
C19 C -0.1741(9) 0.5663(3) 0.8778(3) 0.0363(14) Uani 1 1 d .
C20 C -0.1557(8) 0.5519(3) 0.7990(3) 0.0304(13) Uani 1 1 d .
C21 C -0.1242(10) 0.5919(3) 0.7495(4) 0.0397(15) Uani 1 1 d .
H21 H -0.1114 0.6277 0.7648 0.048 Uiso 1 1 calc R
C22 C -0.1119(10) 0.5777(3) 0.6767(3) 0.0380(15) Uani 1 1 d .
H22 H -0.0907 0.6048 0.6435 0.046 Uiso 1 1 calc R
C23 C -0.1648(10) 0.4890(3) 0.6997(4) 0.0433(16) Uani 1 1 d .
H23 H -0.1825 0.4538 0.6824 0.052 Uiso 1 1 calc R
C24 C -0.1768(9) 0.4996(3) 0.7740(3) 0.0387(15) Uani 1 1 d .
H24 H -0.1986 0.4719 0.8061 0.046 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'
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'
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'
Pr Pr -0.2180 2.8214 '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
O6 Pr1 O5 81.56(16) 3_666 1_554
O6 Pr1 O8 130.93(16) 3_666 1_654
O5 Pr1 O8 89.40(16) 1_554 1_654
O6 Pr1 O9 75.13(17) 3_666 .
O5 Pr1 O9 141.85(17) 1_554 .
O8 Pr1 O9 83.78(17) 1_654 .
O6 Pr1 O10 150.4(2) 3_666 .
O5 Pr1 O10 77.1(2) 1_554 .
O8 Pr1 O10 69.44(18) 1_654 .
O9 Pr1 O10 133.4(2) . .
O6 Pr1 O7 79.20(16) 3_666 1_654
O5 Pr1 O7 72.53(16) 1_554 1_654
O8 Pr1 O7 52.27(15) 1_654 1_654
O9 Pr1 O7 73.73(16) . 1_654
O10 Pr1 O7 112.91(19) . 1_654
O6 Pr1 O2 79.45(18) 3_666 .
O5 Pr1 O2 120.52(16) 1_554 .
O8 Pr1 O2 142.40(17) 1_654 .
O9 Pr1 O2 84.54(18) . .
O10 Pr1 O2 93.9(2) . .
O7 Pr1 O2 152.73(18) 1_654 .
O6 Pr1 O11 132.28(18) 3_666 .
O5 Pr1 O11 145.66(18) 1_554 .
O8 Pr1 O11 72.69(18) 1_654 .
O9 Pr1 O11 66.6(2) . .
O10 Pr1 O11 69.3(2) . .
O7 Pr1 O11 114.2(2) 1_654 .
O2 Pr1 O11 69.86(19) . .
O6 Pr1 O1 83.59(19) 3_666 .
O5 Pr1 O1 71.71(16) 1_554 .
O8 Pr1 O1 138.50(18) 1_654 .
O9 Pr1 O1 133.31(17) . .
O10 Pr1 O1 70.4(2) . .
O7 Pr1 O1 142.10(17) 1_654 .
O2 Pr1 O1 50.54(17) . .
O11 Pr1 O1 102.4(2) . .
O6 Pr1 C19 105.47(18) 3_666 1_654
O5 Pr1 C19 78.00(17) 1_554 1_654
O8 Pr1 C19 26.14(17) 1_654 1_654
O9 Pr1 C19 79.66(17) . 1_654
O10 Pr1 C19 90.0(2) . 1_654
O7 Pr1 C19 26.30(17) 1_654 1_654
O2 Pr1 C19 161.48(18) . 1_654
O11 Pr1 C19 94.8(2) . 1_654
O1 Pr1 C19 146.75(18) . 1_654
N1 Cu1 I1 116.79(18) . .
N1 Cu1 I2 111.31(17) . .
I1 Cu1 I2 125.45(4) . .
N1 Cu1 Cu2 147.6(2) . .
I1 Cu1 Cu2 64.79(4) . .
I2 Cu1 Cu2 60.86(4) . .
N1 Cu1 I3 104.8(2) . .
I1 Cu1 I3 91.09(4) . .
I2 Cu1 I3 100.35(4) . .
Cu2 Cu1 I3 107.49(4) . .
N2 Cu2 I2 116.14(13) . 4_575
N2 Cu2 I2 116.14(13) . .
I2 Cu2 I2 95.04(4) 4_575 .
N2 Cu2 Cu1 134.28(13) . .
I2 Cu2 Cu1 109.56(5) 4_575 .
I2 Cu2 Cu1 56.37(3) . .
N2 Cu2 Cu1 134.28(13) . 4_575
I2 Cu2 Cu1 56.37(3) 4_575 4_575
I2 Cu2 Cu1 109.56(5) . 4_575
Cu1 Cu2 Cu1 74.08(7) . 4_575
N2 Cu2 I1 107.6(2) . .
I2 Cu2 I1 110.79(4) 4_575 .
I2 Cu2 I1 110.79(4) . .
Cu1 Cu2 I1 54.58(3) . .
Cu1 Cu2 I1 54.58(3) 4_575 .
N3 Cu3 I2 104.76(16) . .
N3 Cu3 I3 122.70(15) . .
I2 Cu3 I3 109.24(4) . .
N3 Cu3 I4 106.47(15) . 1_655
I2 Cu3 I4 109.92(4) . 1_655
I3 Cu3 I4 103.43(3) . 1_655
N4 Cu4 Cu4 139.24(17) . 3_566
N4 Cu4 I3 112.31(16) . 3_566
Cu4 Cu4 I3 60.56(4) 3_566 3_566
N4 Cu4 I3 111.72(17) . .
Cu4 Cu4 I3 60.11(4) 3_566 .
I3 Cu4 I3 120.67(3) 3_566 .
N4 Cu4 I4 98.17(16) . .
Cu4 Cu4 I4 122.60(5) 3_566 .
I3 Cu4 I4 105.03(3) 3_566 .
I3 Cu4 I4 105.89(3) . .
Cu1 I1 Cu1 80.21(7) 4_575 .
Cu1 I1 Cu2 60.63(3) 4_575 .
Cu1 I1 Cu2 60.63(3) . .
Cu1 I2 Cu3 78.70(4) . .
Cu1 I2 Cu2 62.77(4) . .
Cu3 I2 Cu2 105.52(3) . .
Cu4 I3 Cu4 59.33(3) 3_566 .
Cu4 I3 Cu3 71.80(3) 3_566 .
Cu4 I3 Cu3 86.22(3) . .
Cu4 I3 Cu1 117.17(3) 3_566 .
Cu4 I3 Cu1 154.78(3) . .
Cu3 I3 Cu1 69.87(3) . .
Cu4 I4 Cu4 180.0 3_466 .
Cu4 I4 Cu3 71.02(3) 3_466 1_455
Cu4 I4 Cu3 108.98(3) . 1_455
Cu4 I4 Cu3 108.98(3) 3_466 3_566
Cu4 I4 Cu3 71.02(3) . 3_566
Cu3 I4 Cu3 180.00(3) 1_455 3_566
C1 O1 Pr1 91.2(5) . .
C1 O2 Pr1 95.5(4) . .
C13 O5 Pr1 143.3(4) . 1_556
C13 O6 Pr1 155.4(4) . 3_666
C19 O7 Pr1 91.6(4) . 1_456
C19 O8 Pr1 94.3(4) . 1_456
Pr1 O9 H9A 124.9 . .
Pr1 O9 H9B 122.5 . .
H9A O9 H9B 105.0 . .
Pr1 O10 H10A 121.0 . .
Pr1 O10 H10B 131.7 . .
H10A O10 H10B 104.2 . .
Pr1 O11 H11A 122.7 . .
Pr1 O11 H11B 128.1 . .
H11A O11 H11B 105.1 . .
H12A O12 H12B 107.8 . .
H13A O13 H13B 115(3) . .
C4 N1 C5 117.0(6) . .
C4 N1 Cu1 123.3(5) . .
C5 N1 Cu1 119.7(5) . .
C10 N2 C11 115.8(8) . .
C10 N2 Cu2 121.3(7) . .
C11 N2 Cu2 122.9(6) . .
C16 N3 C17 117.0(5) . .
C16 N3 Cu3 121.1(4) . .
C17 N3 Cu3 121.8(4) . .
C22 N4 C23 117.9(5) . .
C22 N4 Cu4 122.3(4) . .
C23 N4 Cu4 119.6(4) . .
O2 C1 O1 122.4(7) . .
O2 C1 C2 119.2(6) . .
O1 C1 C2 118.3(7) . .
C3 C2 C6 118.4(6) . .
C3 C2 C1 122.6(7) . .
C6 C2 C1 118.9(7) . .
C2 C3 C4 118.7(7) . .
C2 C3 H3 120.6 . .
C4 C3 H3 120.6 . .
N1 C4 C3 124.0(7) . .
N1 C4 H4 118.0 . .
C3 C4 H4 118.0 . .
N1 C5 C6 122.9(7) . .
N1 C5 H5 118.6 . .
C6 C5 H5 118.6 . .
C2 C6 C5 119.0(7) . .
C2 C6 H6 120.5 . .
C5 C6 H6 120.5 . .
O3 C7 O4 123.9(10) . .
O3 C7 C8 119.6(10) . .
O4 C7 C8 116.5(10) . .
C12 C8 C9 116.6(9) . .
C12 C8 C7 123.1(9) . .
C9 C8 C7 120.2(9) . .
C10 C9 C8 119.7(10) . .
C10 C9 H9 120.2 . .
C8 C9 H9 120.2 . .
N2 C10 C9 124.4(10) . .
N2 C10 H10 117.8 . .
C9 C10 H10 117.8 . .
N2 C11 C12 123.2(9) . .
N2 C11 H11 118.4 . .
C12 C11 H11 118.4 . .
C8 C12 C11 120.3(9) . .
C8 C12 H12 119.8 . .
C11 C12 H12 119.8 . .
O5 C13 O6 126.5(6) . .
O5 C13 C14 117.7(5) . .
O6 C13 C14 115.8(5) . .
C18 C14 C15 118.2(6) . .
C18 C14 C13 120.6(5) . .
C15 C14 C13 121.3(5) . .
C14 C15 C16 118.8(6) . .
C14 C15 H15 120.6 . .
C16 C15 H15 120.6 . .
N3 C16 C15 123.4(6) . .
N3 C16 H16 118.3 . .
C15 C16 H16 118.3 . .
N3 C17 C18 122.9(6) . .
N3 C17 H17 118.5 . .
C18 C17 H17 118.5 . .
C14 C18 C17 119.7(6) . .
C14 C18 H18 120.2 . .
C17 C18 H18 120.2 . .
O8 C19 O7 121.0(6) . .
O8 C19 C20 119.3(6) . .
O7 C19 C20 119.6(6) . .
O8 C19 Pr1 59.5(3) . 1_456
O7 C19 Pr1 62.1(3) . 1_456
C20 C19 Pr1 169.1(4) . 1_456
C24 C20 C21 118.9(6) . .
C24 C20 C19 121.2(6) . .
C21 C20 C19 119.9(6) . .
C20 C21 C22 118.8(6) . .
C20 C21 H21 120.6 . .
C22 C21 H21 120.6 . .
N4 C22 C21 122.9(6) . .
N4 C22 H22 118.6 . .
C21 C22 H22 118.6 . .
N4 C23 C24 122.9(6) . .
N4 C23 H23 118.6 . .
C24 C23 H23 118.6 . .
C20 C24 C23 118.6(6) . .
C20 C24 H24 120.7 . .
C23 C24 H24 120.7 . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Pr1 O6 2.321(4) 3_666
Pr1 O5 2.364(4) 1_554
Pr1 O8 2.449(4) 1_654
Pr1 O9 2.453(5) .
Pr1 O10 2.474(6) .
Pr1 O7 2.506(4) 1_654
Pr1 O2 2.508(5) .
Pr1 O11 2.528(6) .
Pr1 O1 2.598(6) .
Pr1 C19 2.834(6) 1_654
Cu1 N1 2.015(5) .
Cu1 I1 2.5526(11) .
Cu1 I2 2.5561(11) .
Cu1 Cu2 2.7297(14) .
Cu1 I3 3.0454(15) .
Cu2 N2 2.027(7) .
Cu2 I2 2.6814(10) 4_575
Cu2 I2 2.6814(9) .
Cu2 Cu1 2.7297(14) 4_575
Cu2 I1 2.8341(15) .
Cu3 N3 2.029(5) .
Cu3 I2 2.6245(11) .
Cu3 I3 2.6658(10) .
Cu3 I4 2.6709(10) 1_655
Cu4 N4 2.014(5) .
Cu4 Cu4 2.5954(17) 3_566
Cu4 I3 2.6163(10) 3_566
Cu4 I3 2.6280(10) .
Cu4 I4 2.6625(10) .
I1 Cu1 2.5526(11) 4_575
I3 Cu4 2.6163(10) 3_566
I4 Cu4 2.6625(10) 3_466
I4 Cu3 2.6709(10) 1_455
I4 Cu3 2.6709(10) 3_566
O1 C1 1.245(9) .
O2 C1 1.244(9) .
O3 C7 1.211(13) .
O4 C7 1.244(13) .
O5 C13 1.241(7) .
O5 Pr1 2.364(4) 1_556
O6 C13 1.245(7) .
O6 Pr1 2.321(4) 3_666
O7 C19 1.256(8) .
O7 Pr1 2.506(4) 1_456
O8 C19 1.252(8) .
O8 Pr1 2.449(4) 1_456
O9 H9A 0.8239 .
O9 H9B 0.8047 .
O10 H10A 0.8288 .
O10 H10B 0.8044 .
O11 H11A 0.8075 .
O11 H11B 0.8217 .
O12 H12A 0.8554 .
O12 H12B 0.8647 .
O13 H13A 0.87(4) .
O13 H13B 0.86(4) .
N1 C4 1.328(9) .
N1 C5 1.335(9) .
N2 C10 1.332(12) .
N2 C11 1.340(12) .
N3 C16 1.334(8) .
N3 C17 1.337(8) .
N4 C22 1.329(9) .
N4 C23 1.331(9) .
C1 C2 1.521(9) .
C2 C3 1.369(11) .
C2 C6 1.383(10) .
C3 C4 1.383(10) .
C3 H3 0.9300 .
C4 H4 0.9300 .
C5 C6 1.391(10) .
C5 H5 0.9300 .
C6 H6 0.9300 .
C7 C8 1.527(13) .
C8 C12 1.367(14) .
C8 C9 1.387(15) .
C9 C10 1.376(14) .
C9 H9 0.9300 .
C10 H10 0.9300 .
C11 C12 1.390(14) .
C11 H11 0.9300 .
C12 H12 0.9300 .
C13 C14 1.521(8) .
C14 C18 1.369(9) .
C14 C15 1.380(9) .
C15 C16 1.387(9) .
C15 H15 0.9300 .
C16 H16 0.9300 .
C17 C18 1.381(9) .
C17 H17 0.9300 .
C18 H18 0.9300 .
C19 C20 1.499(8) .
C19 Pr1 2.834(6) 1_456
C20 C24 1.373(9) .
C20 C21 1.377(9) .
C21 C22 1.383(9) .
C21 H21 0.9300 .
C22 H22 0.9300 .
C23 C24 1.390(9) .
C23 H23 0.9300 .
C24 H24 0.9300 .
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
O9 H9A O7 0.82 1.92 2.735(7) 173.1 3_666
O9 H9B O1 0.80 2.28 3.004(7) 149.7 1_655
O10 H10A O3 0.83 2.15 2.909(8) 152.2 1_654
O10 H10B O13 0.80 2.02 2.734(13) 147.0 .
O11 H11A O12 0.81 2.23 2.978(8) 154.9 .
O11 H11B O4 0.82 2.23 2.800(8) 126.2 1_654
O13 H13B O4 0.86(4) 2.04(13) 2.85(2) 156(24) 1_554
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_4
N1 Cu1 Cu2 N2 -179.3(4) . .
I1 Cu1 Cu2 N2 79.8(3) . .
I2 Cu1 Cu2 N2 -95.2(3) . .
I3 Cu1 Cu2 N2 -2.9(3) . .
N1 Cu1 Cu2 I2 -1.3(3) . 4_575
I1 Cu1 Cu2 I2 -102.10(4) . 4_575
I2 Cu1 Cu2 I2 82.86(5) . 4_575
I3 Cu1 Cu2 I2 175.15(3) . 4_575
N1 Cu1 Cu2 I2 -84.1(3) . .
I1 Cu1 Cu2 I2 175.04(5) . .
I3 Cu1 Cu2 I2 92.29(4) . .
N1 Cu1 Cu2 Cu1 43.3(3) . 4_575
I1 Cu1 Cu2 Cu1 -57.54(4) . 4_575
I2 Cu1 Cu2 Cu1 127.43(4) . 4_575
I3 Cu1 Cu2 Cu1 -140.29(3) . 4_575
N1 Cu1 Cu2 I1 100.8(3) . .
I2 Cu1 Cu2 I1 -175.04(5) . .
I3 Cu1 Cu2 I1 -82.75(3) . .
N1 Cu1 I1 Cu1 -82.2(2) . 4_575
I2 Cu1 I1 Cu1 67.03(7) . 4_575
Cu2 Cu1 I1 Cu1 61.70(4) . 4_575
I3 Cu1 I1 Cu1 170.566(15) . 4_575
N1 Cu1 I1 Cu2 -143.9(2) . .
I2 Cu1 I1 Cu2 5.32(5) . .
I3 Cu1 I1 Cu2 108.86(4) . .
N2 Cu2 I1 Cu1 132.34(4) . 4_575
I2 Cu2 I1 Cu1 4.42(4) 4_575 4_575
I2 Cu2 I1 Cu1 -99.75(5) . 4_575
Cu1 Cu2 I1 Cu1 -95.33(8) . 4_575
N2 Cu2 I1 Cu1 -132.34(4) . .
I2 Cu2 I1 Cu1 99.75(5) 4_575 .
I2 Cu2 I1 Cu1 -4.42(4) . .
Cu1 Cu2 I1 Cu1 95.33(8) 4_575 .
N1 Cu1 I2 Cu3 -100.7(2) . .
I1 Cu1 I2 Cu3 108.67(7) . .
Cu2 Cu1 I2 Cu3 114.18(4) . .
I3 Cu1 I2 Cu3 9.82(3) . .
N1 Cu1 I2 Cu2 145.1(2) . .
I1 Cu1 I2 Cu2 -5.51(5) . .
I3 Cu1 I2 Cu2 -104.36(4) . .
N3 Cu3 I2 Cu1 -144.85(16) . .
I3 Cu3 I2 Cu1 -11.72(4) . .
I4 Cu3 I2 Cu1 101.11(4) 1_655 .
N3 Cu3 I2 Cu2 -87.52(16) . .
I3 Cu3 I2 Cu2 45.62(5) . .
I4 Cu3 I2 Cu2 158.45(4) 1_655 .
N2 Cu2 I2 Cu1 127.4(2) . .
I2 Cu2 I2 Cu1 -110.17(5) 4_575 .
Cu1 Cu2 I2 Cu1 -54.14(6) 4_575 .
I1 Cu2 I2 Cu1 4.32(4) . .
N2 Cu2 I2 Cu3 59.2(2) . .
I2 Cu2 I2 Cu3 -178.36(3) 4_575 .
Cu1 Cu2 I2 Cu3 -68.18(4) . .
Cu1 Cu2 I2 Cu3 -122.32(4) 4_575 .
I1 Cu2 I2 Cu3 -63.86(4) . .
N4 Cu4 I3 Cu4 135.35(18) . 3_566
I3 Cu4 I3 Cu4 0.0 3_566 3_566
I4 Cu4 I3 Cu4 -118.84(5) . 3_566
N4 Cu4 I3 Cu3 64.29(17) . .
Cu4 Cu4 I3 Cu3 -71.06(4) 3_566 .
I3 Cu4 I3 Cu3 -71.06(4) 3_566 .
I4 Cu4 I3 Cu3 170.10(3) . .
N4 Cu4 I3 Cu1 46.12(19) . .
Cu4 Cu4 I3 Cu1 -89.23(8) 3_566 .
I3 Cu4 I3 Cu1 -89.23(8) 3_566 .
I4 Cu4 I3 Cu1 151.93(6) . .
N3 Cu3 I3 Cu4 -97.51(19) . 3_566
I2 Cu3 I3 Cu4 139.49(4) . 3_566
I4 Cu3 I3 Cu4 22.47(3) 1_655 3_566
N3 Cu3 I3 Cu4 -38.60(19) . .
I2 Cu3 I3 Cu4 -161.61(4) . .
I4 Cu3 I3 Cu4 81.37(3) 1_655 .
N3 Cu3 I3 Cu1 133.26(19) . .
I2 Cu3 I3 Cu1 10.25(3) . .
I4 Cu3 I3 Cu1 -106.76(3) 1_655 .
N1 Cu1 I3 Cu4 49.59(18) . 3_566
I1 Cu1 I3 Cu4 167.71(3) . 3_566
I2 Cu1 I3 Cu4 -65.91(4) . 3_566
Cu2 Cu1 I3 Cu4 -128.43(4) . 3_566
N1 Cu1 I3 Cu4 124.76(19) . .
I1 Cu1 I3 Cu4 -117.12(7) . .
I2 Cu1 I3 Cu4 9.26(9) . .
Cu2 Cu1 I3 Cu4 -53.26(9) . .
N1 Cu1 I3 Cu3 105.40(18) . .
I1 Cu1 I3 Cu3 -136.48(4) . .
I2 Cu1 I3 Cu3 -10.10(3) . .
Cu2 Cu1 I3 Cu3 -72.62(5) . .
N4 Cu4 I4 Cu4 164(100) . 3_466
Cu4 Cu4 I4 Cu4 -16(100) 3_566 3_466
I3 Cu4 I4 Cu4 -80(100) 3_566 3_466
I3 Cu4 I4 Cu4 49(100) . 3_466
N4 Cu4 I4 Cu3 41.40(17) . 1_455
Cu4 Cu4 I4 Cu3 -138.40(6) 3_566 1_455
I3 Cu4 I4 Cu3 157.22(3) 3_566 1_455
I3 Cu4 I4 Cu3 -74.05(3) . 1_455
N4 Cu4 I4 Cu3 -138.60(17) . 3_566
Cu4 Cu4 I4 Cu3 41.60(6) 3_566 3_566
I3 Cu4 I4 Cu3 -22.78(3) 3_566 3_566
I3 Cu4 I4 Cu3 105.95(3) . 3_566
O6 Pr1 O1 C1 78.2(5) 3_666 .
O5 Pr1 O1 C1 161.4(5) 1_554 .
O8 Pr1 O1 C1 -131.6(4) 1_654 .
O9 Pr1 O1 C1 15.7(6) . .
O10 Pr1 O1 C1 -116.1(5) . .
O7 Pr1 O1 C1 141.4(4) 1_654 .
O2 Pr1 O1 C1 -3.4(4) . .
O11 Pr1 O1 C1 -53.7(5) . .
C19 Pr1 O1 C1 -173.2(4) 1_654 .
O6 Pr1 O2 C1 -87.0(5) 3_666 .
O5 Pr1 O2 C1 -13.4(5) 1_554 .
O8 Pr1 O2 C1 124.8(5) 1_654 .
O9 Pr1 O2 C1 -162.8(5) . .
O10 Pr1 O2 C1 64.0(5) . .
O7 Pr1 O2 C1 -125.9(5) 1_654 .
O11 Pr1 O2 C1 130.2(5) . .
O1 Pr1 O2 C1 3.4(4) . .
C19 Pr1 O2 C1 165.7(6) 1_654 .
I1 Cu1 N1 C4 -31.1(8) . .
I2 Cu1 N1 C4 175.5(7) . .
Cu2 Cu1 N1 C4 -115.7(7) . .
I3 Cu1 N1 C4 67.9(7) . .
I1 Cu1 N1 C5 147.8(6) . .
I2 Cu1 N1 C5 -5.6(7) . .
Cu2 Cu1 N1 C5 63.3(8) . .
I3 Cu1 N1 C5 -113.2(7) . .
I2 Cu2 N2 C10 124.76(10) 4_575 .
I2 Cu2 N2 C10 -124.76(10) . .
Cu1 Cu2 N2 C10 -57.28(19) . .
Cu1 Cu2 N2 C10 57.3(2) 4_575 .
I1 Cu2 N2 C10 0.000(4) . .
I2 Cu2 N2 C11 -55.24(10) 4_575 .
I2 Cu2 N2 C11 55.24(10) . .
Cu1 Cu2 N2 C11 122.72(19) . .
Cu1 Cu2 N2 C11 -122.72(19) 4_575 .
I1 Cu2 N2 C11 180.000(4) . .
I2 Cu3 N3 C16 26.2(5) . .
I3 Cu3 N3 C16 -98.9(5) . .
I4 Cu3 N3 C16 142.6(5) 1_655 .
I2 Cu3 N3 C17 -156.9(5) . .
I3 Cu3 N3 C17 78.1(5) . .
I4 Cu3 N3 C17 -40.4(5) 1_655 .
Cu4 Cu4 N4 C22 80.8(6) 3_566 .
I3 Cu4 N4 C22 151.1(5) 3_566 .
I3 Cu4 N4 C22 11.9(6) . .
I4 Cu4 N4 C22 -98.9(5) . .
Cu4 Cu4 N4 C23 -104.2(5) 3_566 .
I3 Cu4 N4 C23 -33.9(6) 3_566 .
I3 Cu4 N4 C23 -173.1(5) . .
I4 Cu4 N4 C23 76.1(5) . .
Pr1 O2 C1 O1 -6.5(8) . .
Pr1 O2 C1 C2 171.0(5) . .
Pr1 O1 C1 O2 6.2(8) . .
Pr1 O1 C1 C2 -171.3(6) . .
O2 C1 C2 C3 171.0(8) . .
O1 C1 C2 C3 -11.4(11) . .
O2 C1 C2 C6 -11.2(11) . .
O1 C1 C2 C6 166.5(8) . .
C6 C2 C3 C4 1.9(13) . .
C1 C2 C3 C4 179.8(8) . .
C5 N1 C4 C3 0.6(15) . .
Cu1 N1 C4 C3 179.6(8) . .
C2 C3 C4 N1 -2.2(16) . .
C4 N1 C5 C6 1.2(14) . .
Cu1 N1 C5 C6 -177.8(7) . .
C3 C2 C6 C5 -0.3(13) . .
C1 C2 C6 C5 -178.2(8) . .
N1 C5 C6 C2 -1.3(14) . .
O3 C7 C8 C12 180.000(8) . .
O4 C7 C8 C12 0.000(8) . .
O3 C7 C8 C9 0.000(8) . .
O4 C7 C8 C9 180.000(8) . .
C12 C8 C9 C10 0.000(7) . .
C7 C8 C9 C10 180.000(6) . .
C11 N2 C10 C9 0.000(6) . .
Cu2 N2 C10 C9 180.000(4) . .
C8 C9 C10 N2 0.000(7) . .
C10 N2 C11 C12 0.000(6) . .
Cu2 N2 C11 C12 180.000(5) . .
C9 C8 C12 C11 0.000(6) . .
C7 C8 C12 C11 180.000(6) . .
N2 C11 C12 C8 0.000(7) . .
Pr1 O5 C13 O6 98.0(8) 1_556 .
Pr1 O5 C13 C14 -82.7(8) 1_556 .
Pr1 O6 C13 O5 -38.7(14) 3_666 .
Pr1 O6 C13 C14 142.0(8) 3_666 .
O5 C13 C14 C18 165.3(6) . .
O6 C13 C14 C18 -15.3(8) . .
O5 C13 C14 C15 -14.8(9) . .
O6 C13 C14 C15 164.6(6) . .
C18 C14 C15 C16 -0.2(9) . .
C13 C14 C15 C16 179.9(6) . .
C17 N3 C16 C15 0.3(10) . .
Cu3 N3 C16 C15 177.4(5) . .
C14 C15 C16 N3 -0.7(10) . .
C16 N3 C17 C18 1.1(10) . .
Cu3 N3 C17 C18 -176.0(5) . .
C15 C14 C18 C17 1.5(9) . .
C13 C14 C18 C17 -178.6(6) . .
N3 C17 C18 C14 -2.0(10) . .
Pr1 O8 C19 O7 -9.2(7) 1_456 .
Pr1 O8 C19 C20 167.5(5) 1_456 .
Pr1 O7 C19 O8 8.9(6) 1_456 .
Pr1 O7 C19 C20 -167.7(5) 1_456 .
O8 C19 C20 C24 -172.5(6) . .
O7 C19 C20 C24 4.2(9) . .
Pr1 C19 C20 C24 -92(3) 1_456 .
O8 C19 C20 C21 5.0(9) . .
O7 C19 C20 C21 -178.3(6) . .
Pr1 C19 C20 C21 85(3) 1_456 .
C24 C20 C21 C22 -1.0(10) . .
C19 C20 C21 C22 -178.6(6) . .
C23 N4 C22 C21 1.8(10) . .
Cu4 N4 C22 C21 176.9(5) . .
C20 C21 C22 N4 0.0(10) . .
C22 N4 C23 C24 -2.7(10) . .
Cu4 N4 C23 C24 -177.9(5) . .
C21 C20 C24 C23 0.2(10) . .
C19 C20 C24 C23 177.8(6) . .
N4 C23 C24 C20 1.7(11) . .
