# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2022

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_BM318_a
_database_code_depnum_ccdc_archive 'CCDC 2194777'
loop_
_audit_author_name
_audit_author_address
'Pavel Abramov'
;Nikolaev Institute of Inorganic Chemistry SB RAS
Russia
;
_audit_update_record             
;
2022-11-03 deposited with the CCDC.	2022-11-22 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT201_BM318_a             
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) .......          7 Report
RESPONSE: Disordeing of me-py molecule over two closed positions
;
# Added during the CSD deposition process: Thursday 03 November 2022 03:12 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H20 Cu I4 N2 O6'
_chemical_formula_weight         1027.58

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'
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'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   9.6199(7)
_cell_length_b                   9.1882(5)
_cell_length_c                   17.4611(11)
_cell_angle_alpha                90
_cell_angle_beta                 104.355(8)
_cell_angle_gamma                90
_cell_volume                     1495.19(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    2366
_cell_measurement_theta_min      3.1120
_cell_measurement_theta_max      28.0970

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.282
_exptl_crystal_F_000             958
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.500
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    4.902
_shelx_estimated_absorpt_T_min   0.193
_shelx_estimated_absorpt_T_max   0.441
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.55808
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.6168
_diffrn_reflns_number            6888
_diffrn_reflns_av_unetI/netI     0.0479
_diffrn_reflns_av_R_equivalents  0.0323
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.218
_diffrn_reflns_theta_max         28.988
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.831
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.831
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.831
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3298
_reflns_number_gt                2682
_reflns_threshold_expression     >2σ(I)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0350P)²+0.9211P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3298
_refine_ls_number_parameters     174
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0397
_refine_ls_wR_factor_ref         0.0893
_refine_ls_wR_factor_gt          0.0825
_refine_ls_goodness_of_fit_ref   1.048
_refine_ls_restrained_S_all      1.048
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
N1 N 0.4812(9) 0.7022(8) 0.5409(5) 0.0187(19) Uiso 0.6 1 d . . P A 1
C1 C 0.5926(12) 0.7701(11) 0.5868(6) 0.034(2) Uiso 0.6 1 d . . P A 1
H1 H 0.683255 0.722769 0.600181 0.041 Uiso 0.6 1 calc R U P A 1
C2 C 0.5802(13) 0.9067(11) 0.6152(6) 0.045(2) Uiso 0.6 1 d . . P A 1
H2 H 0.661432 0.954191 0.647597 0.053 Uiso 0.6 1 calc R U P A 1
C3 C 0.4482(12) 0.9752(11) 0.5963(5) 0.035(2) Uiso 0.6 1 d . . P A 1
H3 H 0.438808 1.070125 0.615961 0.042 Uiso 0.6 1 calc R U P A 1
C4 C 0.3280(11) 0.9055(11) 0.5484(6) 0.0303(19) Uiso 0.6 1 d . . P A 1
C5 C 0.1801(11) 0.9737(11) 0.5279(6) 0.053(3) Uiso 0.6 1 d . . P A 1
H5A H 0.115593 0.915401 0.487102 0.080 Uiso 0.6 1 calc . U P B 1
H5B H 0.186086 1.072746 0.508095 0.080 Uiso 0.6 1 calc . U P C 1
H5C H 0.142819 0.977229 0.575262 0.080 Uiso 0.6 1 calc . U P D 1
C6 C 0.3523(10) 0.7673(10) 0.5227(6) 0.027(2) Uiso 0.6 1 d . . P A 1
H6 H 0.273518 0.715925 0.490489 0.032 Uiso 0.6 1 calc R U P A 1
N2 N 0.4413(13) 0.6944(12) 0.5285(7) 0.018(3) Uiso 0.4 1 d . . P A 2
C14 C 0.5365(17) 0.7795(15) 0.5760(9) 0.030(3) Uiso 0.4 1 d . . P A 2
H14 H 0.631767 0.744403 0.595070 0.035 Uiso 0.4 1 calc R U P A 2
C15 C 0.5026(19) 0.9218(17) 0.5999(9) 0.036(3) Uiso 0.4 1 d . . P A 2
C16 C 0.6055(18) 1.0144(18) 0.6513(10) 0.064(4) Uiso 0.4 1 d . . P A 2
H16A H 0.583142 1.116404 0.637058 0.096 Uiso 0.4 1 calc . U P E 2
H16B H 0.702023 0.991540 0.645754 0.096 Uiso 0.4 1 calc . U P F 2
H16C H 0.601433 0.998303 0.706209 0.096 Uiso 0.4 1 calc . U P G 2
C17 C 0.3627(18) 0.9622(18) 0.5695(9) 0.038(3) Uiso 0.4 1 d . . P A 2
H17 H 0.333627 1.055986 0.582361 0.046 Uiso 0.4 1 calc R U P A 2
C18 C 0.2636(19) 0.8758(15) 0.5222(10) 0.045(4) Uiso 0.4 1 d . . P A 2
H18 H 0.166576 0.905967 0.503510 0.054 Uiso 0.4 1 calc R U P A 2
C19 C 0.3086(15) 0.7445(15) 0.5026(9) 0.027(3) Uiso 0.4 1 d . . P A 2
H19 H 0.240738 0.684265 0.467954 0.033 Uiso 0.4 1 calc R U P A 2
C7 C 0.3826(5) 0.3183(4) 0.6863(2) 0.0210(9) Uani 1 1 d . . . . .
C8 C 0.2346(5) 0.2983(4) 0.6704(3) 0.0248(10) Uani 1 1 d . . . . .
H8 H 0.174560 0.330617 0.621690 0.030 Uiso 1 1 calc R U . . .
C9 C 0.1755(5) 0.2317(5) 0.7255(3) 0.0282(10) Uani 1 1 d . . . . .
C10 C 0.2631(6) 0.1848(5) 0.7976(3) 0.0327(12) Uani 1 1 d . . . . .
H10 H 0.222005 0.139735 0.835749 0.039 Uiso 1 1 calc R U . . .
C11 C 0.4086(6) 0.2042(5) 0.8129(3) 0.0296(11) Uani 1 1 d . . . . .
C12 C 0.4705(5) 0.2715(5) 0.7580(3) 0.0246(10) Uani 1 1 d . . . . .
C13 C 0.4476(5) 0.3850(4) 0.6249(3) 0.0219(9) Uani 1 1 d . . . . .
O1 O 0.3650(3) 0.4226(3) 0.55963(17) 0.0245(7) Uani 1 1 d . . . . .
O2 O 0.5811(3) 0.4021(3) 0.63974(18) 0.0286(7) Uani 1 1 d . . . . .
O3 O 0.6144(4) 0.2864(4) 0.7751(2) 0.0365(9) Uani 1 1 d . . . . .
H1X H 0.627(6) 0.331(6) 0.742(4) 0.044 Uiso 1 1 d . U . . .
Cu1 Cu 0.500000 0.500000 0.500000 0.02184(18) Uani 1 2 d S . P . .
I1 I -0.04597(4) 0.19980(4) 0.70145(2) 0.04796(14) Uani 1 1 d . . . . .
I2 I 0.53934(5) 0.12983(4) 0.91965(2) 0.04751(14) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
N1 C1 1.324(14) . ?
N1 C6 1.342(12) . ?
N1 Cu1 2.014(8) . ?
C1 C2 1.366(14) . ?
C1 H1 0.9500 . ?
C2 C3 1.381(15) . ?
C2 H2 0.9500 . ?
C3 C4 1.403(15) . ?
C3 H3 0.9500 . ?
C4 C6 1.385(14) . ?
C4 C5 1.514(14) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6 0.9500 . ?
N2 C19 1.326(18) . ?
N2 C14 1.33(2) . ?
N2 Cu1 1.974(11) . ?
C14 C15 1.43(2) . ?
C14 H14 0.9500 . ?
C15 C17 1.37(2) . ?
C15 C16 1.44(2) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.35(2) . ?
C17 H17 0.9500 . ?
C18 C19 1.35(2) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?
C7 C12 1.393(6) . ?
C7 C8 1.394(6) . ?
C7 C13 1.500(5) . ?
C8 C9 1.375(6) . ?
C8 H8 0.9500 . ?
C9 C10 1.399(7) . ?
C9 I1 2.087(5) . ?
C10 C11 1.370(7) . ?
C10 H10 0.9500 . ?
C11 C12 1.392(6) . ?
C11 I2 2.088(5) . ?
C12 O3 1.349(6) . ?
C13 O2 1.255(5) . ?
C13 O1 1.266(5) . ?
O1 Cu1 1.987(3) . ?
O3 H1X 0.74(6) . ?

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
C1 N1 C6 119.7(9) . . ?
C1 N1 Cu1 121.2(7) . . ?
C6 N1 Cu1 119.1(7) . . ?
N1 C1 C2 121.5(10) . . ?
N1 C1 H1 119.3 . . ?
C2 C1 H1 119.3 . . ?
C1 C2 C3 119.4(11) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 H2 120.3 . . ?
C2 C3 C4 120.5(10) . . ?
C2 C3 H3 119.8 . . ?
C4 C3 H3 119.8 . . ?
C6 C4 C3 115.5(9) . . ?
C6 C4 C5 121.8(11) . . ?
C3 C4 C5 122.6(11) . . ?
C4 C5 H5A 109.5 . . ?
C4 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C4 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N1 C6 C4 123.5(9) . . ?
N1 C6 H6 118.2 . . ?
C4 C6 H6 118.2 . . ?
C19 N2 C14 117.8(13) . . ?
C19 N2 Cu1 122.6(10) . . ?
C14 N2 Cu1 119.6(10) . . ?
N2 C14 C15 123.2(14) . . ?
N2 C14 H14 118.4 . . ?
C15 C14 H14 118.4 . . ?
C17 C15 C14 114.0(15) . . ?
C17 C15 C16 122.6(18) . . ?
C14 C15 C16 123.4(17) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C15 123.6(16) . . ?
C18 C17 H17 118.2 . . ?
C15 C17 H17 118.2 . . ?
C17 C18 C19 117.1(16) . . ?
C17 C18 H18 121.5 . . ?
C19 C18 H18 121.5 . . ?
N2 C19 C18 124.3(16) . . ?
N2 C19 H19 117.8 . . ?
C18 C19 H19 117.8 . . ?
C12 C7 C8 120.0(4) . . ?
C12 C7 C13 120.0(4) . . ?
C8 C7 C13 119.9(4) . . ?
C9 C8 C7 119.9(4) . . ?
C9 C8 H8 120.0 . . ?
C7 C8 H8 120.0 . . ?
C8 C9 C10 120.3(4) . . ?
C8 C9 I1 120.0(4) . . ?
C10 C9 I1 119.7(3) . . ?
C11 C10 C9 119.6(4) . . ?
C11 C10 H10 120.2 . . ?
C9 C10 H10 120.2 . . ?
C10 C11 C12 120.9(5) . . ?
C10 C11 I2 119.4(3) . . ?
C12 C11 I2 119.6(4) . . ?
O3 C12 C11 118.9(4) . . ?
O3 C12 C7 121.9(4) . . ?
C11 C12 C7 119.2(4) . . ?
O2 C13 O1 122.3(4) . . ?
O2 C13 C7 119.4(4) . . ?
O1 C13 C7 118.4(4) . . ?
C13 O1 Cu1 102.9(3) . . ?
C12 O3 H1X 103(5) . . ?
N2 Cu1 O1 94.2(3) . 3_666 ?
N2 Cu1 O1 85.8(3) 3_666 3_666 ?
N2 Cu1 O1 85.8(3) . . ?
N2 Cu1 O1 94.2(3) 3_666 . ?
O1 Cu1 O1 180.0 3_666 . ?
O1 Cu1 N1 90.9(2) 3_666 3_666 ?
O1 Cu1 N1 89.1(2) . 3_666 ?
O1 Cu1 N1 89.1(2) 3_666 . ?
O1 Cu1 N1 90.9(2) . . ?
N1 Cu1 N1 180.0(5) 3_666 . ?

_refine_diff_density_max         1.387
_refine_diff_density_min         -1.444
_refine_diff_density_rms         0.140

_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_BM319new_a
_database_code_depnum_ccdc_archive 'CCDC 2194778'
loop_
_audit_author_name
_audit_author_address
'Pavel Abramov'
;Nikolaev Institute of Inorganic Chemistry SB RAS
Russia
;
_audit_update_record             
;
2022-11-03 deposited with the CCDC.	2022-11-22 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_BM319new_a          
;
PROBLEM: Check Calcd Resid. Dens.  0.83Ang From I1              3.63 eA-3
RESPONSE: Residual density without any chemical sense. This value doesn?t exceed 10% over electronic count of I. 
;
_vrf_PLAT971_BM319new_a_2        
;
PROBLEM: Check Calcd Resid. Dens.  0.93Ang From I4              3.03 eA-3
RESPONSE: Residual density without any chemical sense. This value doesn?t exceed 10% over electronic count of I. 
;
# Added during the CSD deposition process: Thursday 03 November 2022 03:12 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C26 H20 Cu I4 N2 O6'
_chemical_formula_weight         1027.58

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   24.6536(8)
_cell_length_b                   13.7854(5)
_cell_length_c                   8.6860(3)
_cell_angle_alpha                90
_cell_angle_beta                 91.111(3)
_cell_angle_gamma                90
_cell_volume                     2951.47(18)
_cell_formula_units_Z            4
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    7051
_cell_measurement_theta_min      2.7590
_cell_measurement_theta_max      28.7310

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.313
_exptl_crystal_F_000             1916
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    4.966
_shelx_estimated_absorpt_T_min   0.637
_shelx_estimated_absorpt_T_max   0.637
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.87021
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.6168
_diffrn_reflns_number            12427
_diffrn_reflns_av_unetI/netI     0.0394
_diffrn_reflns_av_R_equivalents  0.0284
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       30
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       7
_diffrn_reflns_theta_min         2.217
_diffrn_reflns_theta_max         25.681
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             5588
_reflns_number_gt                5025
_reflns_threshold_expression     >2σ(I)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0061P)²+111.3673P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5588
_refine_ls_number_parameters     355
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0750
_refine_ls_R_factor_gt           0.0687
_refine_ls_wR_factor_ref         0.1513
_refine_ls_wR_factor_gt          0.1492
_refine_ls_goodness_of_fit_ref   1.203
_refine_ls_restrained_S_all      1.203
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C1 C 0.4144(5) 0.3749(10) 0.9129(15) 0.029(3) Uani 1 1 d . . . . .
H1 H 0.402502 0.434087 0.867378 0.034 Uiso 1 1 calc R U . . .
C2 C 0.3833(6) 0.2932(11) 0.8893(17) 0.037(3) Uani 1 1 d . . . . .
H2 H 0.350671 0.295813 0.829523 0.044 Uiso 1 1 calc R U . . .
C3 C 0.4008(6) 0.2075(11) 0.9544(17) 0.038(3) Uani 1 1 d . . . . .
H3 H 0.380711 0.149347 0.939157 0.046 Uiso 1 1 calc R U . . .
C4 C 0.4481(6) 0.2075(10) 1.0424(16) 0.033(3) Uani 1 1 d . . . . .
H4 H 0.460704 0.149252 1.089228 0.040 Uiso 1 1 calc R U . . .
C5 C 0.5275(6) 0.2973(10) 1.1642(16) 0.032(3) Uani 1 1 d . . . . .
H5A H 0.549303 0.354010 1.137150 0.048 Uiso 1 1 calc R U . . .
H5B H 0.548827 0.238187 1.149527 0.048 Uiso 1 1 calc R U . . .
H5C H 0.516897 0.302071 1.272090 0.048 Uiso 1 1 calc R U . . .
C6 C 0.7124(5) 0.3756(9) 0.7363(13) 0.021(3) Uani 1 1 d . . . . .
C7 C 0.6614(5) 0.3944(9) 0.7955(15) 0.026(3) Uani 1 1 d . . . . .
H7 H 0.656069 0.388639 0.903178 0.032 Uiso 1 1 calc R U . . .
C8 C 0.6190(4) 0.4209(8) 0.7022(12) 0.016(2) Uani 1 1 d . . . . .
C9 C 0.6266(5) 0.4297(10) 0.5429(15) 0.030(3) Uani 1 1 d . . . . .
C10 C 0.6781(6) 0.4110(10) 0.4853(15) 0.032(3) Uani 1 1 d . . . . .
C11 C 0.7202(5) 0.3837(10) 0.5808(15) 0.030(3) Uani 1 1 d . . . . .
H11 H 0.754870 0.370487 0.539582 0.036 Uiso 1 1 calc R U . . .
C12 C 0.9335(4) 0.5418(8) 0.7505(15) 0.020(3) Uani 1 1 d . . . . .
C13 C 0.8805(5) 0.5684(8) 0.6757(14) 0.020(2) Uani 1 1 d . . . . .
C14 C 0.8367(5) 0.5877(9) 0.7659(12) 0.019(2) Uani 1 1 d . . . . .
H14 H 0.840631 0.584904 0.874792 0.023 Uiso 1 1 calc R U . . .
C15 C 0.7864(5) 0.6113(9) 0.6998(14) 0.022(3) Uani 1 1 d . . . . .
C16 C 0.7810(5) 0.6185(9) 0.5417(15) 0.026(3) Uani 1 1 d . . . . .
H16 H 0.746684 0.633417 0.496221 0.031 Uiso 1 1 calc R U . . .
C17 C 0.8248(5) 0.6044(9) 0.4505(12) 0.020(3) Uani 1 1 d . . . . .
C18 C 0.8757(5) 0.5756(8) 0.5154(12) 0.017(2) Uani 1 1 d . . . . .
C19 C 0.9733(6) 0.7113(11) 1.1224(16) 0.038(3) Uani 1 1 d . . . . .
H19A H 0.940897 0.721995 1.057654 0.056 Uiso 1 1 calc R U . . .
H19B H 0.976795 0.763735 1.198121 0.056 Uiso 1 1 calc R U . . .
H19C H 0.970218 0.649060 1.175987 0.056 Uiso 1 1 calc R U . . .
C20 C 1.0220(5) 0.7100(9) 1.0246(14) 0.024(3) Uani 1 1 d . . . . .
C21 C 1.0508(6) 0.7936(10) 0.9931(17) 0.036(3) Uani 1 1 d . . . . .
H21 H 1.039553 0.854113 1.033834 0.043 Uiso 1 1 calc R U . . .
C22 C 1.0956(6) 0.7886(11) 0.9033(18) 0.038(3) Uani 1 1 d . . . . .
H22 H 1.114705 0.846144 0.878563 0.045 Uiso 1 1 calc R U . . .
C23 C 1.1131(5) 0.7008(11) 0.8484(17) 0.035(3) Uani 1 1 d . . . . .
H23 H 1.145123 0.696495 0.789879 0.042 Uiso 1 1 calc R U . . .
C24 C 1.0830(5) 0.6190(11) 0.8803(15) 0.029(3) Uani 1 1 d . . . . .
H24 H 1.094176 0.557923 0.841257 0.035 Uiso 1 1 calc R U . . .
C25 C 0.4772(5) 0.2938(9) 1.0621(13) 0.022(3) Uani 1 1 d . . . . .
C26 C 0.5659(5) 0.4483(9) 0.7693(14) 0.022(3) Uani 1 1 d . . . . .
N1 N 0.4602(4) 0.3752(7) 0.9963(11) 0.020(2) Uani 1 1 d . . . . .
N2 N 1.0380(4) 0.6245(7) 0.9663(11) 0.021(2) Uani 1 1 d . . . . .
O1 O 0.9352(3) 0.5460(6) 0.8977(9) 0.0230(19) Uani 1 1 d . . . . .
O2 O 0.9727(3) 0.5178(7) 0.6709(10) 0.028(2) Uani 1 1 d . . . . .
O3 O 0.9171(4) 0.5567(7) 0.4228(10) 0.030(2) Uani 1 1 d . . . . .
H3X H 0.944538 0.541330 0.476180 0.045 Uiso 1 1 calc R U . . .
O4 O 0.5633(3) 0.4403(6) 0.9131(10) 0.0245(19) Uani 1 1 d . . . . .
O5 O 0.5291(3) 0.4788(7) 0.6857(10) 0.031(2) Uani 1 1 d . . . . .
O6 O 0.5869(4) 0.4575(7) 0.4444(10) 0.033(2) Uani 1 1 d . . . . .
H6 H 0.558189 0.466779 0.493040 0.050 Uiso 1 1 calc R U . . .
Cu1 Cu 1.000000 0.500000 1.000000 0.0170(4) Uani 1 2 d S . P . .
Cu2 Cu 0.500000 0.500000 1.000000 0.0188(4) Uani 1 2 d S . P . .
I1 I 0.77810(3) 0.34456(7) 0.88450(10) 0.0288(2) Uani 1 1 d . . . . .
I2 I 0.69136(5) 0.41925(10) 0.25076(11) 0.0539(3) Uani 1 1 d . . . . .
I3 I 0.81817(4) 0.61746(8) 0.21351(10) 0.0423(3) Uani 1 1 d . . . . .
I4 I 0.72097(3) 0.63936(7) 0.83939(9) 0.0267(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
C1 N1 1.332(16) . ?
C1 C2 1.38(2) . ?
C1 H1 0.9500 . ?
C2 C3 1.38(2) . ?
C2 H2 0.9500 . ?
C3 C4 1.38(2) . ?
C3 H3 0.9500 . ?
C4 C25 1.398(19) . ?
C4 H4 0.9500 . ?
C5 C25 1.510(18) . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 C11 1.372(17) . ?
C6 C7 1.392(16) . ?
C6 I1 2.094(11) . ?
C7 C8 1.360(17) . ?
C7 H7 0.9500 . ?
C8 C9 1.405(17) . ?
C8 C26 1.492(16) . ?
C9 O6 1.343(15) . ?
C9 C10 1.399(18) . ?
C10 C11 1.370(19) . ?
C10 I2 2.073(13) . ?
C11 H11 0.9500 . ?
C12 O2 1.243(14) . ?
C12 O1 1.279(15) . ?
C12 C13 1.493(16) . ?
C13 C14 1.374(16) . ?
C13 C18 1.399(15) . ?
C14 C15 1.393(16) . ?
C14 H14 0.9500 . ?
C15 C16 1.381(17) . ?
C15 I4 2.074(12) . ?
C16 C17 1.364(17) . ?
C16 H16 0.9500 . ?
C17 C18 1.423(15) . ?
C17 I3 2.069(11) . ?
C18 O3 1.337(14) . ?
C19 C20 1.483(18) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 N2 1.345(16) . ?
C20 C21 1.385(18) . ?
C21 C22 1.37(2) . ?
C21 H21 0.9500 . ?
C22 C23 1.37(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.380(19) . ?
C23 H23 0.9500 . ?
C24 N2 1.353(16) . ?
C24 H24 0.9500 . ?
C25 N1 1.324(16) . ?
C26 O5 1.225(15) . ?
C26 O4 1.257(15) . ?
N1 Cu2 1.980(10) . ?
N2 Cu1 1.980(10) . ?
O1 Cu1 1.920(8) . ?
O3 H3X 0.8400 . ?
O4 Cu2 1.931(8) . ?
O6 H6 0.8400 . ?

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
N1 C1 C2 123.2(13) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C3 C2 C1 118.3(13) . . ?
C3 C2 H2 120.9 . . ?
C1 C2 H2 120.9 . . ?
C2 C3 C4 118.8(14) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
C3 C4 C25 119.6(13) . . ?
C3 C4 H4 120.2 . . ?
C25 C4 H4 120.2 . . ?
C25 C5 H5A 109.5 . . ?
C25 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
C25 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C11 C6 C7 119.6(11) . . ?
C11 C6 I1 119.9(9) . . ?
C7 C6 I1 120.3(9) . . ?
C8 C7 C6 121.2(11) . . ?
C8 C7 H7 119.4 . . ?
C6 C7 H7 119.4 . . ?
C7 C8 C9 119.7(11) . . ?
C7 C8 C26 120.3(10) . . ?
C9 C8 C26 119.8(10) . . ?
O6 C9 C10 118.7(12) . . ?
O6 C9 C8 122.8(11) . . ?
C10 C9 C8 118.4(11) . . ?
C11 C10 C9 121.1(12) . . ?
C11 C10 I2 118.6(9) . . ?
C9 C10 I2 120.2(10) . . ?
C10 C11 C6 119.9(12) . . ?
C10 C11 H11 120.1 . . ?
C6 C11 H11 120.1 . . ?
O2 C12 O1 123.9(11) . . ?
O2 C12 C13 120.3(11) . . ?
O1 C12 C13 115.8(10) . . ?
C14 C13 C18 120.1(11) . . ?
C14 C13 C12 119.4(11) . . ?
C18 C13 C12 120.5(10) . . ?
C13 C14 C15 120.9(11) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
C16 C15 C14 119.6(11) . . ?
C16 C15 I4 120.5(9) . . ?
C14 C15 I4 119.9(9) . . ?
C17 C16 C15 120.4(11) . . ?
C17 C16 H16 119.8 . . ?
C15 C16 H16 119.8 . . ?
C16 C17 C18 120.7(10) . . ?
C16 C17 I3 121.2(9) . . ?
C18 C17 I3 118.0(8) . . ?
O3 C18 C13 122.3(10) . . ?
O3 C18 C17 119.6(9) . . ?
C13 C18 C17 118.1(10) . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N2 C20 C21 119.9(12) . . ?
N2 C20 C19 118.3(12) . . ?
C21 C20 C19 121.8(13) . . ?
C22 C21 C20 119.6(14) . . ?
C22 C21 H21 120.2 . . ?
C20 C21 H21 120.2 . . ?
C21 C22 C23 120.4(13) . . ?
C21 C22 H22 119.8 . . ?
C23 C22 H22 119.8 . . ?
C22 C23 C24 118.5(13) . . ?
C22 C23 H23 120.7 . . ?
C24 C23 H23 120.7 . . ?
N2 C24 C23 120.9(13) . . ?
N2 C24 H24 119.5 . . ?
C23 C24 H24 119.5 . . ?
N1 C25 C4 120.7(12) . . ?
N1 C25 C5 118.4(11) . . ?
C4 C25 C5 120.9(12) . . ?
O5 C26 O4 124.6(11) . . ?
O5 C26 C8 120.0(11) . . ?
O4 C26 C8 115.3(10) . . ?
C25 N1 C1 119.4(11) . . ?
C25 N1 Cu2 125.3(8) . . ?
C1 N1 Cu2 115.2(9) . . ?
C20 N2 C24 120.5(11) . . ?
C20 N2 Cu1 124.1(8) . . ?
C24 N2 Cu1 115.4(9) . . ?
C12 O1 Cu1 117.3(7) . . ?
C18 O3 H3X 109.5 . . ?
C26 O4 Cu2 114.1(8) . . ?
C9 O6 H6 109.5 . . ?
O1 Cu1 O1 180.0 3_767 . ?
O1 Cu1 N2 92.1(4) 3_767 3_767 ?
O1 Cu1 N2 87.9(4) . 3_767 ?
O1 Cu1 N2 87.9(4) 3_767 . ?
O1 Cu1 N2 92.1(4) . . ?
N2 Cu1 N2 180.0 3_767 . ?
O4 Cu2 O4 180.0 . 3_667 ?
O4 Cu2 N1 88.5(4) . 3_667 ?
O4 Cu2 N1 91.5(4) 3_667 3_667 ?
O4 Cu2 N1 91.5(4) . . ?
O4 Cu2 N1 88.5(4) 3_667 . ?
N1 Cu2 N1 180.0 3_667 . ?

_refine_diff_density_max         3.525
_refine_diff_density_min         -1.349
_refine_diff_density_rms         0.239

_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_BM357_a
_database_code_depnum_ccdc_archive 'CCDC 2194784'
loop_
_audit_author_name
_audit_author_address
'Pavel Abramov'
;Nikolaev Institute of Inorganic Chemistry SB RAS
Russia
;
_audit_update_record             
;
2022-11-03 deposited with the CCDC.	2022-11-22 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_BM357_a             
;
PROBLEM: Check Calcd Resid. Dens.  0.86Ang From I1              2.88 eA-3
RESPONSE: Residual density without any chemical sense. This value doesn?t exceed 10% over electronic count of I.
;
# Added during the CSD deposition process: Thursday 03 November 2022 03:12 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37.33 H40 Cl2.67 Cu2 I2.67 N4 O4'
_chemical_formula_weight         1168.74

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'
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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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'
'-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'

_cell_length_a                   32.1635(10)
_cell_length_b                   7.9649(2)
_cell_length_c                   29.8771(10)
_cell_angle_alpha                90
_cell_angle_beta                 123.487(5)
_cell_angle_gamma                90
_cell_volume                     6383.4(5)
_cell_formula_units_Z            6
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    13449
_cell_measurement_theta_min      2.6350
_cell_measurement_theta_max      28.6690

_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.824
_exptl_crystal_F_000             3412
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    3.144
_shelx_estimated_absorpt_T_min   0.452
_shelx_estimated_absorpt_T_max   0.744
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.92730
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.6168
_diffrn_reflns_number            22785
_diffrn_reflns_av_unetI/netI     0.0193
_diffrn_reflns_av_R_equivalents  0.0209
_diffrn_reflns_limit_h_min       -38
_diffrn_reflns_limit_h_max       39
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       6
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.533
_diffrn_reflns_theta_max         25.680
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6064
_reflns_number_gt                5445
_reflns_threshold_expression     >2σ(I)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0252P)²+47.3496P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6064
_refine_ls_number_parameters     359
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0401
_refine_ls_R_factor_gt           0.0349
_refine_ls_wR_factor_ref         0.0788
_refine_ls_wR_factor_gt          0.0765
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_restrained_S_all      1.046
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
C1 C 0.37875(14) 0.2156(5) 0.74538(15) 0.0267(8) Uani 1 1 d . . . . .
C2 C 0.39638(14) 0.1465(5) 0.79986(15) 0.0260(8) Uani 1 1 d . . . . .
C3 C 0.43303(14) 0.2337(5) 0.84575(15) 0.0269(8) Uani 1 1 d . . . . .
C4 C 0.44908(14) 0.1667(5) 0.89610(15) 0.0310(9) Uani 1 1 d . . . . .
C5 C 0.43139(15) 0.0159(6) 0.90123(16) 0.0330(9) Uani 1 1 d . . . . .
H5 H 0.443133 -0.028441 0.935777 0.040 Uiso 1 1 calc R U . . .
C6 C 0.39609(14) -0.0711(5) 0.85528(16) 0.0304(9) Uani 1 1 d . . . . .
C7 C 0.37823(14) -0.0061(5) 0.80509(15) 0.0282(8) Uani 1 1 d . . . . .
H7 H 0.353512 -0.065351 0.774000 0.034 Uiso 1 1 calc R U . . .
C8 C 0.2255(2) 0.8312(7) 0.7269(2) 0.0522(13) Uani 1 1 d . . . . .
H8A H 0.216542 0.720675 0.733541 0.078 Uiso 1 1 calc R U . . .
H8B H 0.206079 0.918068 0.730746 0.078 Uiso 1 1 calc R U . . .
H8C H 0.261131 0.851472 0.752918 0.078 Uiso 1 1 calc R U . . .
C9 C 0.2144(2) 0.8366(7) 0.6709(2) 0.0568(14) Uani 1 1 d . . . . .
H9A H 0.223979 0.947699 0.664566 0.068 Uiso 1 1 calc R U . . .
H9B H 0.178063 0.822265 0.644683 0.068 Uiso 1 1 calc R U . . .
C10 C 0.24203(18) 0.7007(6) 0.66213(17) 0.0401(11) Uani 1 1 d . . . . .
C11 C 0.22344(17) 0.5408(6) 0.64786(17) 0.0377(10) Uani 1 1 d . . . . .
H11 H 0.192008 0.514905 0.642119 0.045 Uiso 1 1 calc R U . . .
C12 C 0.28824(19) 0.7311(6) 0.66991(17) 0.0399(11) Uani 1 1 d . . . . .
H12 H 0.302500 0.840181 0.679546 0.048 Uiso 1 1 calc R U . . .
C13 C 0.31323(16) 0.6024(5) 0.66357(16) 0.0326(9) Uani 1 1 d . . . . .
H13 H 0.344847 0.625051 0.669368 0.039 Uiso 1 1 calc R U . . .
C14 C 0.25015(15) 0.4165(5) 0.64174(15) 0.0303(9) Uani 1 1 d . . . . .
H14 H 0.236423 0.306783 0.631709 0.036 Uiso 1 1 calc R U . . .
C15 C 0.43102(15) 0.1691(6) 0.66321(19) 0.0390(10) Uani 1 1 d . . . . .
H15 H 0.438098 0.284170 0.672894 0.047 Uiso 1 1 calc R U . . .
C16 C 0.37624(14) -0.0510(5) 0.63163(16) 0.0287(8) Uani 1 1 d . . . . .
H16 H 0.344127 -0.095005 0.619053 0.034 Uiso 1 1 calc R U . . .
C17 C 0.41185(15) -0.1576(5) 0.63556(17) 0.0339(9) Uani 1 1 d . . . . .
H17 H 0.403827 -0.271905 0.625312 0.041 Uiso 1 1 calc R U . . .
C18 C 0.46831(16) 0.0689(6) 0.6687(2) 0.0445(11) Uani 1 1 d . . . . .
H18 H 0.500422 0.114968 0.682395 0.053 Uiso 1 1 calc R U . . .
C19 C 0.45937(15) -0.0986(6) 0.65441(18) 0.0364(10) Uani 1 1 d . . . . .
C20 C 0.49998(18) -0.2094(6) 0.6592(2) 0.0495(12) Uani 1 1 d . . . . .
H20A H 0.514262 -0.154168 0.640909 0.059 Uiso 1 1 calc R U . . .
H20B H 0.485149 -0.317309 0.640764 0.059 Uiso 1 1 calc R U . . .
C21 C 0.5417(2) -0.2442(7) 0.7175(2) 0.0587(14) Uani 1 1 d . . . . .
H21A H 0.553892 -0.137828 0.737046 0.088 Uiso 1 1 calc R U . . .
H21B H 0.569082 -0.302676 0.718649 0.088 Uiso 1 1 calc R U . . .
H21C H 0.528879 -0.314569 0.734218 0.088 Uiso 1 1 calc R U . . .
C22 C 0.16246(14) 0.3633(5) 0.49719(16) 0.0297(9) Uani 1 1 d . . . . .
H22 H 0.154103 0.247422 0.491844 0.036 Uiso 1 1 calc R U . . .
C23 C 0.21702(14) 0.5759(5) 0.51286(15) 0.0249(8) Uani 1 1 d . . . . .
H23 H 0.247615 0.612272 0.518293 0.030 Uiso 1 1 calc R U . . .
C24 C 0.18644(15) 0.6930(5) 0.51402(17) 0.0310(9) Uani 1 1 d . . . . .
H24 H 0.195945 0.807849 0.520315 0.037 Uiso 1 1 calc R U . . .
C25 C 0.12987(16) 0.4748(6) 0.49728(19) 0.0394(10) Uani 1 1 d . . . . .
H25 H 0.099298 0.435915 0.491375 0.047 Uiso 1 1 calc R U . . .
C26 C 0.14162(16) 0.6428(6) 0.5059(2) 0.0408(11) Uani 1 1 d . . . . .
C27 C 0.1062(2) 0.7632(7) 0.5083(3) 0.078(2) Uani 1 1 d . . . . .
H27A H 0.073730 0.758239 0.473342 0.094 Uiso 1 1 calc R U . . .
H27B H 0.100711 0.721129 0.535843 0.094 Uiso 1 1 calc R U . . .
C28 C 0.1204(2) 0.9317(8) 0.5197(3) 0.087(2) Uani 1 1 d . . . . .
H28A H 0.156718 0.939216 0.543698 0.131 Uiso 1 1 calc R U . . .
H28B H 0.104998 0.982545 0.537047 0.131 Uiso 1 1 calc R U . . .
H28C H 0.109262 0.991601 0.486207 0.131 Uiso 1 1 calc R U . . .
N1 N 0.38489(11) 0.1117(4) 0.64474(12) 0.0261(7) Uani 1 1 d . . . . .
N2 N 0.29465(12) 0.4463(4) 0.64953(12) 0.0257(7) Uani 1 1 d . . . . .
N3 N 0.20563(11) 0.4126(4) 0.50440(12) 0.0239(7) Uani 1 1 d . . . . .
O1 O 0.34272(10) 0.1436(3) 0.70459(10) 0.0279(6) Uani 1 1 d . . . . .
O2 O 0.40104(11) 0.3413(4) 0.74268(11) 0.0347(7) Uani 1 1 d . . . . .
O3 O 0.45320(11) 0.3755(4) 0.84281(12) 0.0398(7) Uani 1 1 d . . . . .
H3 H 0.441748 0.397601 0.810511 0.060 Uiso 1 1 calc R U . . .
Cl1 Cl 0.33921(3) 0.43881(11) 0.58206(4) 0.02651(19) Uani 1 1 d . . . . .
Cl2 Cl 0.25639(3) 0.09538(11) 0.57000(3) 0.02282(18) Uani 1 1 d . . . . .
Cu1 Cu 0.33420(2) 0.26867(6) 0.64098(2) 0.02258(11) Uani 1 1 d . . . . .
Cu2 Cu 0.250000 0.250000 0.500000 0.02408(14) Uani 1 2 d S . P . .
I1 I 0.50234(2) 0.29768(4) 0.96484(2) 0.04640(10) Uani 1 1 d . . . . .
I2 I 0.37281(2) -0.30779(4) 0.86369(2) 0.04737(10) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
C1 O2 1.259(5) . ?
C1 O1 1.264(5) . ?
C1 C2 1.502(5) . ?
C2 C7 1.394(5) . ?
C2 C3 1.403(5) . ?
C3 O3 1.329(5) . ?
C3 C4 1.399(5) . ?
C4 C5 1.373(6) . ?
C4 I1 2.088(4) . ?
C5 C6 1.391(6) . ?
C5 H5 0.9500 . ?
C6 C7 1.377(5) . ?
C6 I2 2.094(4) . ?
C7 H7 0.9500 . ?
C8 C9 1.506(7) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.513(6) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C10 C11 1.371(7) . ?
C10 C12 1.393(7) . ?
C11 C14 1.388(6) . ?
C11 H11 0.9500 . ?
C12 C13 1.379(6) . ?
C12 H12 0.9500 . ?
C13 N2 1.343(5) . ?
C13 H13 0.9500 . ?
C14 N2 1.338(5) . ?
C14 H14 0.9500 . ?
C15 N1 1.346(5) . ?
C15 C18 1.373(6) . ?
C15 H15 0.9500 . ?
C16 N1 1.338(5) . ?
C16 C17 1.377(6) . ?
C16 H16 0.9500 . ?
C17 C19 1.387(6) . ?
C17 H17 0.9500 . ?
C18 C19 1.382(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.516(6) . ?
C20 C21 1.527(8) . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 N3 1.341(5) . ?
C22 C25 1.375(6) . ?
C22 H22 0.9500 . ?
C23 N3 1.337(5) . ?
C23 C24 1.370(5) . ?
C23 H23 0.9500 . ?
C24 C26 1.383(6) . ?
C24 H24 0.9500 . ?
C25 C26 1.376(6) . ?
C25 H25 0.9500 . ?
C26 C27 1.520(6) . ?
C27 C28 1.398(8) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
N1 Cu1 2.008(3) . ?
N2 Cu1 2.011(3) . ?
N3 Cu2 1.984(3) . ?
O1 Cu1 2.026(3) . ?
O3 H3 0.8400 . ?
Cl1 Cu1 2.2963(10) . ?
Cl2 Cu2 2.3364(8) . ?
Cl2 Cu1 2.6094(10) . ?

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
O2 C1 O1 123.4(3) . . ?
O2 C1 C2 118.2(3) . . ?
O1 C1 C2 118.4(3) . . ?
C7 C2 C3 120.0(3) . . ?
C7 C2 C1 120.7(3) . . ?
C3 C2 C1 119.3(4) . . ?
O3 C3 C4 119.4(4) . . ?
O3 C3 C2 122.3(4) . . ?
C4 C3 C2 118.3(4) . . ?
C5 C4 C3 121.6(4) . . ?
C5 C4 I1 119.5(3) . . ?
C3 C4 I1 118.9(3) . . ?
C4 C5 C6 119.2(4) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
C7 C6 C5 120.7(4) . . ?
C7 C6 I2 120.5(3) . . ?
C5 C6 I2 118.8(3) . . ?
C6 C7 C2 120.1(4) . . ?
C6 C7 H7 120.0 . . ?
C2 C7 H7 120.0 . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C9 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C8 C9 C10 111.7(4) . . ?
C8 C9 H9A 109.3 . . ?
C10 C9 H9A 109.3 . . ?
C8 C9 H9B 109.3 . . ?
C10 C9 H9B 109.3 . . ?
H9A C9 H9B 107.9 . . ?
C11 C10 C12 117.1(4) . . ?
C11 C10 C9 121.4(5) . . ?
C12 C10 C9 121.5(5) . . ?
C10 C11 C14 120.5(4) . . ?
C10 C11 H11 119.7 . . ?
C14 C11 H11 119.7 . . ?
C13 C12 C10 119.8(4) . . ?
C13 C12 H12 120.1 . . ?
C10 C12 H12 120.1 . . ?
N2 C13 C12 122.6(4) . . ?
N2 C13 H13 118.7 . . ?
C12 C13 H13 118.7 . . ?
N2 C14 C11 122.1(4) . . ?
N2 C14 H14 119.0 . . ?
C11 C14 H14 119.0 . . ?
N1 C15 C18 123.0(4) . . ?
N1 C15 H15 118.5 . . ?
C18 C15 H15 118.5 . . ?
N1 C16 C17 122.9(4) . . ?
N1 C16 H16 118.6 . . ?
C17 C16 H16 118.6 . . ?
C16 C17 C19 120.3(4) . . ?
C16 C17 H17 119.9 . . ?
C19 C17 H17 119.9 . . ?
C15 C18 C19 120.4(4) . . ?
C15 C18 H18 119.8 . . ?
C19 C18 H18 119.8 . . ?
C18 C19 C17 116.6(4) . . ?
C18 C19 C20 120.7(4) . . ?
C17 C19 C20 122.7(4) . . ?
C19 C20 C21 112.5(4) . . ?
C19 C20 H20A 109.1 . . ?
C21 C20 H20A 109.1 . . ?
C19 C20 H20B 109.1 . . ?
C21 C20 H20B 109.1 . . ?
H20A C20 H20B 107.8 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N3 C22 C25 122.3(4) . . ?
N3 C22 H22 118.9 . . ?
C25 C22 H22 118.9 . . ?
N3 C23 C24 122.8(4) . . ?
N3 C23 H23 118.6 . . ?
C24 C23 H23 118.6 . . ?
C23 C24 C26 119.5(4) . . ?
C23 C24 H24 120.2 . . ?
C26 C24 H24 120.2 . . ?
C22 C25 C26 119.9(4) . . ?
C22 C25 H25 120.1 . . ?
C26 C25 H25 120.1 . . ?
C25 C26 C24 117.8(4) . . ?
C25 C26 C27 119.2(4) . . ?
C24 C26 C27 123.0(4) . . ?
C28 C27 C26 117.7(5) . . ?
C28 C27 H27A 107.9 . . ?
C26 C27 H27A 107.9 . . ?
C28 C27 H27B 107.9 . . ?
C26 C27 H27B 107.9 . . ?
H27A C27 H27B 107.2 . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C16 N1 C15 117.0(3) . . ?
C16 N1 Cu1 123.7(3) . . ?
C15 N1 Cu1 119.3(3) . . ?
C14 N2 C13 117.9(4) . . ?
C14 N2 Cu1 123.0(3) . . ?
C13 N2 Cu1 119.2(3) . . ?
C23 N3 C22 117.8(3) . . ?
C23 N3 Cu2 121.0(3) . . ?
C22 N3 Cu2 121.2(3) . . ?
C1 O1 Cu1 105.0(2) . . ?
C3 O3 H3 109.5 . . ?
Cu2 Cl2 Cu1 91.14(3) . . ?
N1 Cu1 N2 169.11(13) . . ?
N1 Cu1 O1 87.48(12) . . ?
N2 Cu1 O1 89.66(12) . . ?
N1 Cu1 Cl1 90.70(9) . . ?
N2 Cu1 Cl1 89.95(9) . . ?
O1 Cu1 Cl1 168.17(8) . . ?
N1 Cu1 Cl2 95.81(9) . . ?
N2 Cu1 Cl2 94.88(9) . . ?
O1 Cu1 Cl2 94.30(8) . . ?
Cl1 Cu1 Cl2 97.51(3) . . ?
N3 Cu2 N3 180.0 7_556 . ?
N3 Cu2 Cl2 89.78(9) 7_556 7_556 ?
N3 Cu2 Cl2 90.23(9) . 7_556 ?
N3 Cu2 Cl2 90.23(9) 7_556 . ?
N3 Cu2 Cl2 89.77(9) . . ?
Cl2 Cu2 Cl2 180.0 7_556 . ?

_refine_diff_density_max         2.883
_refine_diff_density_min         -1.825
_refine_diff_density_rms         0.091

_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_BM383_a
_database_code_depnum_ccdc_archive 'CCDC 2194781'
loop_
_audit_author_name
_audit_author_address
'Pavel Abramov'
;Nikolaev Institute of Inorganic Chemistry SB RAS
Russia
;
_audit_update_record             
;
2022-08-04 deposited with the CCDC.	2022-11-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C19 H17 Cl Cu I2 N2 O3'
_chemical_formula_weight         674.14

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'
'-x, -y, -z'

_cell_length_a                   9.0941(4)
_cell_length_b                   11.1084(4)
_cell_length_c                   11.1815(4)
_cell_angle_alpha                102.305(3)
_cell_angle_beta                 103.773(3)
_cell_angle_gamma                94.247(3)
_cell_volume                     1062.57(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3294
_cell_measurement_theta_min      2.5920
_cell_measurement_theta_max      28.3020

_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.107
_exptl_crystal_F_000             642
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    4.081
_shelx_estimated_absorpt_T_min   0.374
_shelx_estimated_absorpt_T_max   0.686
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.84984
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.6168
_diffrn_reflns_number            7789
_diffrn_reflns_av_unetI/netI     0.0470
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       9
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -13
_diffrn_reflns_limit_l_max       13
_diffrn_reflns_theta_min         1.893
_diffrn_reflns_theta_max         25.678
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             4028
_reflns_number_gt                3375
_reflns_threshold_expression     >2σ(I)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0234P)²+3.2727P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4028
_refine_ls_number_parameters     254
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0512
_refine_ls_R_factor_gt           0.0395
_refine_ls_wR_factor_ref         0.0820
_refine_ls_wR_factor_gt          0.0779
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.31777(4) 0.34598(3) 0.33039(4) 0.03539(12) Uani 1 1 d . . . . .
C1 C 0.2169(6) 0.7732(5) 0.6430(5) 0.0269(12) Uani 1 1 d . . . . .
N1 N 0.4747(5) 1.0166(4) 0.7569(4) 0.0250(10) Uani 1 1 d . . . . .
O1 O 0.3464(4) 0.7694(3) 0.7130(3) 0.0266(8) Uani 1 1 d . . . . .
Cu1 Cu 0.37865(7) 0.92164(5) 0.85784(6) 0.02430(16) Uani 1 1 d . . . . .
Cl1 Cl 0.35926(15) 1.10595(11) 0.99435(11) 0.0262(3) Uani 1 1 d . . . . .
I2 I -0.26531(5) 0.57615(4) 0.22679(4) 0.04615(14) Uani 1 1 d . . . . .
C2 C 0.1550(6) 0.6711(4) 0.5248(5) 0.0231(11) Uani 1 1 d . . . . .
N2 N 0.2542(5) 0.8261(4) 0.9417(4) 0.0295(11) Uani 1 1 d . . . . .
O2 O 0.1370(4) 0.8585(3) 0.6666(3) 0.0341(9) Uani 1 1 d . . . . .
O3 O -0.0751(4) 0.7626(3) 0.4728(4) 0.0342(9) Uani 1 1 d . . . . .
H3 H -0.025030 0.816726 0.537123 0.051 Uiso 1 1 calc R U . . .
C3 C 0.0100(6) 0.6719(4) 0.4460(5) 0.0239(11) Uani 1 1 d . . . . .
C5 C 0.0387(6) 0.4818(5) 0.3069(5) 0.0264(12) Uani 1 1 d . . . . .
H5 H -0.001554 0.416317 0.233290 0.032 Uiso 1 1 calc R U . . .
C4 C -0.0475(6) 0.5762(5) 0.3379(5) 0.0260(12) Uani 1 1 d . . . . .
C9 C 0.4500(7) 1.1554(5) 0.6204(5) 0.0381(14) Uani 1 1 d . . . . .
H9 H 0.390154 1.208690 0.579280 0.046 Uiso 1 1 calc R U . . .
C8 C 0.3943(7) 1.0919(5) 0.6971(5) 0.0310(13) Uani 1 1 d . . . . .
H8 H 0.294996 1.102115 0.707701 0.037 Uiso 1 1 calc R U . . .
C7 C 0.2404(6) 0.5759(5) 0.4920(5) 0.0259(12) Uani 1 1 d . . . . .
H7 H 0.338549 0.574948 0.545195 0.031 Uiso 1 1 calc R U . . .
C6 C 0.1834(6) 0.4835(4) 0.3833(5) 0.0229(11) Uani 1 1 d . . . . .
C10 C 0.5930(8) 1.1408(5) 0.6044(5) 0.0380(15) Uani 1 1 d . . . . .
H10 H 0.632014 1.183217 0.550946 0.046 Uiso 1 1 calc R U . . .
C11 C 0.6813(7) 1.0640(5) 0.6661(5) 0.0319(13) Uani 1 1 d . . . . .
C12 C 0.8379(7) 1.0449(6) 0.6535(6) 0.0457(16) Uani 1 1 d . . . . .
H12A H 0.878510 0.986638 0.703533 0.069 Uiso 1 1 calc R U . . .
H12B H 0.904391 1.124672 0.684519 0.069 Uiso 1 1 calc R U . . .
H12C H 0.833690 1.011035 0.564191 0.069 Uiso 1 1 calc R U . . .
C13 C 0.6146(6) 1.0031(5) 0.7406(5) 0.0274(12) Uani 1 1 d . . . . .
H13 H 0.671512 0.948757 0.782481 0.033 Uiso 1 1 calc R U . . .
C14 C 0.3069(7) 0.7391(5) 0.9963(5) 0.0310(13) Uani 1 1 d . . . . .
H14 H 0.406489 0.720129 0.994102 0.037 Uiso 1 1 calc R U . . .
C15 C 0.2233(7) 0.6715(5) 1.0586(5) 0.0366(14) Uani 1 1 d . . . . .
C16 C 0.2925(8) 0.5761(6) 1.1199(6) 0.0522(19) Uani 1 1 d . . . . .
H16A H 0.316629 0.606503 1.212234 0.078 Uiso 1 1 calc R U . . .
H16B H 0.386349 0.559276 1.094550 0.078 Uiso 1 1 calc R U . . .
H16C H 0.220298 0.499532 1.093530 0.078 Uiso 1 1 calc R U . . .
C17 C 0.0787(7) 0.7028(6) 1.0567(6) 0.0433(16) Uani 1 1 d . . . . .
H17 H 0.017656 0.661159 1.097469 0.052 Uiso 1 1 calc R U . . .
C18 C 0.0214(7) 0.7901(6) 0.9994(6) 0.0439(16) Uani 1 1 d . . . . .
H18 H -0.079389 0.808474 0.997535 0.053 Uiso 1 1 calc R U . . .
C19 C 0.1121(7) 0.8526(5) 0.9432(5) 0.0363(14) Uani 1 1 d . . . . .
H19 H 0.073414 0.916027 0.904472 0.044 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 C6 2.100(5) . ?
C1 O2 1.258(7) . ?
C1 O1 1.259(6) . ?
C1 C2 1.504(7) . ?
N1 C8 1.333(7) . ?
N1 C13 1.342(7) . ?
N1 Cu1 1.997(4) . ?
O1 Cu1 2.025(3) . ?
Cu1 N2 2.009(4) . ?
Cu1 Cl1 2.3243(14) . ?
Cu1 Cl1 2.6372(15) 2_677 ?
I2 C4 2.073(5) . ?
C2 C7 1.396(7) . ?
C2 C3 1.403(7) . ?
N2 C14 1.311(7) . ?
N2 C19 1.349(7) . ?
O3 C3 1.342(6) . ?
O3 H3 0.8400 . ?
C3 C4 1.391(7) . ?
C5 C6 1.385(7) . ?
C5 C4 1.389(7) . ?
C5 H5 0.9500 . ?
C9 C10 1.371(9) . ?
C9 C8 1.379(7) . ?
C9 H9 0.9500 . ?
C8 H8 0.9500 . ?
C7 C6 1.375(7) . ?
C7 H7 0.9500 . ?
C10 C11 1.392(8) . ?
C10 H10 0.9500 . ?
C11 C13 1.393(7) . ?
C11 C12 1.490(8) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13 0.9500 . ?
C14 C15 1.420(7) . ?
C14 H14 0.9500 . ?
C15 C17 1.381(9) . ?
C15 C16 1.480(9) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 C18 1.343(9) . ?
C17 H17 0.9500 . ?
C18 C19 1.380(8) . ?
C18 H18 0.9500 . ?
C19 H19 0.9500 . ?

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
O2 C1 O1 123.3(5) . . ?
O2 C1 C2 118.3(5) . . ?
O1 C1 C2 118.4(5) . . ?
C8 N1 C13 118.0(4) . . ?
C8 N1 Cu1 119.1(4) . . ?
C13 N1 Cu1 122.8(3) . . ?
C1 O1 Cu1 104.1(3) . . ?
N1 Cu1 N2 171.96(19) . . ?
N1 Cu1 O1 88.07(15) . . ?
N2 Cu1 O1 89.38(15) . . ?
N1 Cu1 Cl1 90.64(12) . . ?
N2 Cu1 Cl1 89.97(13) . . ?
O1 Cu1 Cl1 165.88(11) . . ?
N1 Cu1 Cl1 94.59(13) . 2_677 ?
N2 Cu1 Cl1 93.39(14) . 2_677 ?
O1 Cu1 Cl1 101.24(11) . 2_677 ?
Cl1 Cu1 Cl1 92.89(5) . 2_677 ?
Cu1 Cl1 Cu1 87.11(5) . 2_677 ?
C7 C2 C3 119.5(5) . . ?
C7 C2 C1 120.9(5) . . ?
C3 C2 C1 119.6(5) . . ?
C14 N2 C19 118.5(5) . . ?
C14 N2 Cu1 122.2(4) . . ?
C19 N2 Cu1 119.3(4) . . ?
C3 O3 H3 109.5 . . ?
O3 C3 C4 119.1(5) . . ?
O3 C3 C2 121.6(5) . . ?
C4 C3 C2 119.3(5) . . ?
C6 C5 C4 119.9(5) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C4 C3 120.5(5) . . ?
C5 C4 I2 121.0(4) . . ?
C3 C4 I2 118.5(4) . . ?
C10 C9 C8 119.1(5) . . ?
C10 C9 H9 120.4 . . ?
C8 C9 H9 120.4 . . ?
N1 C8 C9 122.4(6) . . ?
N1 C8 H8 118.8 . . ?
C9 C8 H8 118.8 . . ?
C6 C7 C2 120.5(5) . . ?
C6 C7 H7 119.7 . . ?
C2 C7 H7 119.7 . . ?
C7 C6 C5 120.3(5) . . ?
C7 C6 I1 120.0(4) . . ?
C5 C6 I1 119.7(4) . . ?
C9 C10 C11 120.3(5) . . ?
C9 C10 H10 119.8 . . ?
C11 C10 H10 119.8 . . ?
C10 C11 C13 116.2(5) . . ?
C10 C11 C12 122.9(5) . . ?
C13 C11 C12 120.8(5) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
N1 C13 C11 123.9(5) . . ?
N1 C13 H13 118.0 . . ?
C11 C13 H13 118.0 . . ?
N2 C14 C15 123.7(6) . . ?
N2 C14 H14 118.2 . . ?
C15 C14 H14 118.2 . . ?
C17 C15 C14 115.0(5) . . ?
C17 C15 C16 124.8(6) . . ?
C14 C15 C16 120.2(6) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C18 C17 C15 122.4(6) . . ?
C18 C17 H17 118.8 . . ?
C15 C17 H17 118.8 . . ?
C17 C18 C19 118.5(6) . . ?
C17 C18 H18 120.7 . . ?
C19 C18 H18 120.7 . . ?
N2 C19 C18 121.9(6) . . ?
N2 C19 H19 119.0 . . ?
C18 C19 H19 119.0 . . ?

_refine_diff_density_max         1.878
_refine_diff_density_min         -1.031
_refine_diff_density_rms         0.125

_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_BM320_a
_database_code_depnum_ccdc_archive 'CCDC 2194779'
loop_
_audit_author_name
_audit_author_address
'Pavel Abramov'
;Nikolaev Institute of Inorganic Chemistry SB RAS
Russia
;
_audit_update_record             
;
2022-08-04 deposited with the CCDC.	2022-11-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C24 H16 Cu I4 N2 O6'
_chemical_formula_weight         999.53

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'
'-x, -y, -z'

_cell_length_a                   7.8509(3)
_cell_length_b                   8.4157(5)
_cell_length_c                   10.9695(6)
_cell_angle_alpha                79.902(5)
_cell_angle_beta                 77.108(4)
_cell_angle_gamma                87.265(4)
_cell_volume                     695.52(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    2252
_cell_measurement_theta_min      2.8280
_cell_measurement_theta_max      28.6460

_exptl_crystal_description       block
_exptl_crystal_colour            pink
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.386
_exptl_crystal_F_000             463
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    5.265
_shelx_estimated_absorpt_T_min   0.419
_shelx_estimated_absorpt_T_max   0.621
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.80779
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.6168
_diffrn_reflns_number            5525
_diffrn_reflns_av_unetI/netI     0.0471
_diffrn_reflns_av_R_equivalents  0.0260
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -10
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         2.458
_diffrn_reflns_theta_max         29.014
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.823
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.823
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.823
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             3053
_reflns_number_gt                2623
_reflns_threshold_expression     >2σ(I)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0189P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         3053
_refine_ls_number_parameters     172
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0397
_refine_ls_R_factor_gt           0.0305
_refine_ls_wR_factor_ref         0.0602
_refine_ls_wR_factor_gt          0.0568
_refine_ls_goodness_of_fit_ref   1.027
_refine_ls_restrained_S_all      1.027
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.18287(4) 0.10941(3) 0.53419(2) 0.02476(9) Uani 1 1 d . . . . .
C1 C 0.8621(5) 0.7970(5) 0.0926(3) 0.0201(9) Uani 1 1 d . . . . .
H1 H 0.900410 0.745897 0.166291 0.024 Uiso 1 1 calc R U . . .
O1 O 0.9171(4) 0.4568(3) 0.1837(2) 0.0179(6) Uani 1 1 d . . . . .
N1 N 0.8816(4) 0.7183(4) -0.0047(3) 0.0180(7) Uani 1 1 d . . . . .
Cu1 Cu 1.000000 0.500000 0.000000 0.01549(16) Uani 1 2 d S . P . .
O2 O 0.7105(4) 0.3448(3) 0.1181(2) 0.0230(7) Uani 1 1 d . . . . .
I2 I 0.75553(4) 0.39973(3) 0.70752(2) 0.02310(9) Uani 1 1 d . . . . .
C2 C 0.7884(6) 0.9509(5) 0.0917(4) 0.0228(9) Uani 1 1 d . . . . .
H2 H 0.777037 1.003577 0.162990 0.027 Uiso 1 1 calc R U . . .
O3 O 0.4542(4) 0.2044(3) 0.2771(3) 0.0232(7) Uani 1 1 d . . . . .
H1X H 0.521(6) 0.241(5) 0.213(4) 0.028 Uiso 1 1 d . U . . .
C3 C 0.7321(6) 1.0251(5) -0.0149(4) 0.0234(9) Uani 1 1 d . . . . .
H3 H 0.681280 1.130075 -0.018612 0.028 Uiso 1 1 calc R U . . .
C7 C 0.6777(5) 0.3346(5) 0.3403(3) 0.0160(8) Uani 1 1 d . . . . .
C6 C 0.7737(5) 0.3813(4) 0.2048(3) 0.0165(9) Uani 1 1 d . . . . .
C5 C 0.8253(6) 0.7916(5) -0.1080(3) 0.0221(9) Uani 1 1 d . . . . .
H5 H 0.837177 0.736628 -0.178078 0.027 Uiso 1 1 calc R U . . .
C4 C 0.7507(6) 0.9445(5) -0.1156(4) 0.0231(9) Uani 1 1 d . . . . .
H4 H 0.712751 0.993172 -0.190033 0.028 Uiso 1 1 calc R U . . .
C9 C 0.4286(5) 0.2163(4) 0.4938(3) 0.0159(8) Uani 1 1 d . . . . .
C8 C 0.5206(5) 0.2523(4) 0.3672(3) 0.0148(8) Uani 1 1 d . . . . .
C10 C 0.4957(5) 0.2578(4) 0.5896(3) 0.0182(9) Uani 1 1 d . . . . .
H10 H 0.433159 0.232274 0.675211 0.022 Uiso 1 1 calc R U . . .
C11 C 0.6540(5) 0.3366(5) 0.5614(3) 0.0169(8) Uani 1 1 d . . . . .
C12 C 0.7455(5) 0.3768(4) 0.4371(3) 0.0155(8) Uani 1 1 d . . . . .
H12 H 0.853119 0.432555 0.417954 0.019 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 C9 2.091(4) . ?
C1 N1 1.329(5) . ?
C1 C2 1.392(6) . ?
C1 H1 0.9500 . ?
O1 C6 1.274(5) . ?
O1 Cu1 1.949(2) . ?
N1 C5 1.347(5) . ?
N1 Cu1 2.016(3) . ?
O2 C6 1.254(5) . ?
I2 C11 2.097(4) . ?
C2 C3 1.379(6) . ?
C2 H2 0.9500 . ?
O3 C8 1.341(4) . ?
O3 H1X 0.80(4) . ?
C3 C4 1.372(6) . ?
C3 H3 0.9500 . ?
C7 C8 1.391(5) . ?
C7 C12 1.392(5) . ?
C7 C6 1.502(5) . ?
C5 C4 1.384(6) . ?
C5 H5 0.9500 . ?
C4 H4 0.9500 . ?
C9 C10 1.377(5) . ?
C9 C8 1.403(5) . ?
C10 C11 1.384(5) . ?
C10 H10 0.9500 . ?
C11 C12 1.383(5) . ?
C12 H12 0.9500 . ?

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
N1 C1 C2 123.1(4) . . ?
N1 C1 H1 118.4 . . ?
C2 C1 H1 118.4 . . ?
C6 O1 Cu1 106.2(2) . . ?
C1 N1 C5 117.8(3) . . ?
C1 N1 Cu1 121.0(3) . . ?
C5 N1 Cu1 121.2(3) . . ?
O1 Cu1 O1 180.0 . 2_765 ?
O1 Cu1 N1 90.52(11) . 2_765 ?
O1 Cu1 N1 89.48(11) 2_765 2_765 ?
O1 Cu1 N1 89.48(11) . . ?
O1 Cu1 N1 90.52(11) 2_765 . ?
N1 Cu1 N1 180.0 2_765 . ?
C3 C2 C1 118.5(4) . . ?
C3 C2 H2 120.7 . . ?
C1 C2 H2 120.7 . . ?
C8 O3 H1X 103(3) . . ?
C4 C3 C2 118.8(4) . . ?
C4 C3 H3 120.6 . . ?
C2 C3 H3 120.6 . . ?
C8 C7 C12 120.9(3) . . ?
C8 C7 C6 119.5(3) . . ?
C12 C7 C6 119.5(4) . . ?
O2 C6 O1 123.1(3) . . ?
O2 C6 C7 119.1(4) . . ?
O1 C6 C7 117.8(3) . . ?
N1 C5 C4 122.3(4) . . ?
N1 C5 H5 118.9 . . ?
C4 C5 H5 118.9 . . ?
C3 C4 C5 119.5(4) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
C10 C9 C8 120.4(4) . . ?
C10 C9 I1 120.4(3) . . ?
C8 C9 I1 119.1(3) . . ?
O3 C8 C7 122.7(3) . . ?
O3 C8 C9 118.6(4) . . ?
C7 C8 C9 118.7(3) . . ?
C9 C10 C11 120.1(3) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C12 C11 C10 120.7(4) . . ?
C12 C11 I2 119.3(3) . . ?
C10 C11 I2 120.0(3) . . ?
C11 C12 C7 119.1(4) . . ?
C11 C12 H12 120.4 . . ?
C7 C12 H12 120.4 . . ?

_refine_diff_density_max         0.769
_refine_diff_density_min         -1.186
_refine_diff_density_rms         0.145

_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_BM434ar_a
_database_code_depnum_ccdc_archive 'CCDC 2194780'
loop_
_audit_author_name
_audit_author_address
'Pavel Abramov'
;Nikolaev Institute of Inorganic Chemistry SB RAS
Russia
;
_audit_update_record             
;
2022-08-04 deposited with the CCDC.	2022-11-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C37.60 H21.20 Cu2 I8 N4.80 O12'
_chemical_formula_weight         1874.47

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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           128
_space_group_name_H-M_alt        'P 4/m n c'
_space_group_name_Hall           '-P 4 2n'

_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'
'-x, -y, z'
'-y, x, z'
'y, -x, z'
'-x+1/2, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z+1/2'
'y+1/2, x+1/2, -z+1/2'
'-y+1/2, -x+1/2, -z+1/2'
'-x, -y, -z'
'x, y, -z'
'y, -x, -z'
'-y, x, -z'
'x-1/2, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z-1/2'
'-y-1/2, -x-1/2, z-1/2'
'y-1/2, x-1/2, z-1/2'

_cell_length_a                   11.0664(6)
_cell_length_b                   11.0664(6)
_cell_length_c                   23.521(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     2880.6(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    2813
_cell_measurement_theta_min      2.0230
_cell_measurement_theta_max      26.4830

_exptl_crystal_description       prism
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.161
_exptl_crystal_F_000             1717
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    5.077
_shelx_estimated_absorpt_T_min   0.311
_shelx_estimated_absorpt_T_max   0.430
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.85087
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.6168
_diffrn_reflns_number            7099
_diffrn_reflns_av_unetI/netI     0.0247
_diffrn_reflns_av_R_equivalents  0.0259
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -7
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         2.603
_diffrn_reflns_theta_max         28.903
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.892
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.892
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.892
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             1745
_reflns_number_gt                1330
_reflns_threshold_expression     >2σ(I)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0625P)²+21.0843P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         1745
_refine_ls_number_parameters     100
_refine_ls_number_restraints     2
_refine_ls_R_factor_all          0.0742
_refine_ls_R_factor_gt           0.0539
_refine_ls_wR_factor_ref         0.1569
_refine_ls_wR_factor_gt          0.1470
_refine_ls_goodness_of_fit_ref   1.089
_refine_ls_restrained_S_all      1.089
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
C1 C 0.2809(8) 0.5644(8) 0.500000 0.040(2) Uani 1 2 d S T P . .
C2 C 0.500000 0.500000 0.6961(8) 0.064(5) Uani 1 4 d S T P . .
C3 C 0.500000 0.500000 0.7589(9) 0.104(8) Uani 1 4 d S T P . .
H3A H 0.578603 0.528151 0.772834 0.157 Uiso 0.25 1 calc R U P . .
H3B H 0.485078 0.417853 0.772834 0.157 Uiso 0.25 1 calc R U P . .
H3C H 0.436319 0.553997 0.772834 0.157 Uiso 0.25 1 calc R U P . .
C4 C 0.1030(13) 0.6030(13) 0.750000 0.069(6) Uani 0.6 2 d S T P . .
H4A H 0.132856 0.531433 0.729887 0.103 Uiso 0.3 1 calc R U P . .
H4B H 0.030610 0.633679 0.730835 0.103 Uiso 0.3 1 calc R U P . .
H4C H 0.082968 0.581322 0.789278 0.103 Uiso 0.3 1 calc R U P . .
C5 C 0.1972(14) 0.6972(14) 0.750000 0.059(6) Uani 0.6 2 d S T P . .
C6 C 0.1537(8) 0.6100(8) 0.500000 0.042(3) Uani 1 2 d S T P . .
C7 C 0.0952(6) 0.6326(6) 0.5522(3) 0.0434(17) Uani 1 1 d D . . . .
C8 C -0.0219(6) 0.6804(7) 0.5511(3) 0.0446(17) Uani 1 1 d . . . . .
C9 C -0.0799(9) 0.7038(10) 0.500000 0.049(3) Uani 1 2 d DS T P . .
H1X H -0.156(5) 0.747(9) 0.500000 0.059 Uiso 1 2 d DS U P . .
C11 C 0.000000 1.000000 0.470(2) 0.071(13) Uiso 0.4 4 d S . P . .
N1 N 0.500000 0.500000 0.6489(7) 0.053(3) Uani 1 4 d S T P . .
N2 N 0.2621(12) 0.7621(12) 0.750000 0.076(6) Uani 0.6 2 d S T P . .
N3 N 0.000000 1.000000 0.410(5) 0.11(3) Uiso 0.2 4 d S . P . .
O1 O 0.3298(4) 0.5471(4) 0.5477(2) 0.0444(12) Uani 1 1 d . . . . .
O2 O 0.1370(8) 0.6028(8) 0.6054(4) 0.039(2) Uani 0.5 1 d . . P . .
H2X H 0.216(12) 0.571(14) 0.608(6) 0.058 Uiso 0.5 1 d D U P . .
Cu1 Cu 0.500000 0.500000 0.55671(7) 0.0338(4) Uani 1 4 d S T P . .
I1 I -0.11094(5) 0.71426(7) 0.62704(3) 0.0700(3) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
C1 O1 1.261(6) 10_556 ?
C1 O1 1.261(6) . ?
C1 C6 1.495(13) . ?
C2 N1 1.11(2) . ?
C2 C3 1.48(3) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C3 H3A 0.9800 2_665 ?
C3 H3A 0.9800 3_655 ?
C3 H3A 0.9800 4_565 ?
C3 H3B 0.9800 2_665 ?
C3 H3B 0.9800 3_655 ?
C3 H3B 0.9800 4_565 ?
C3 H3C 0.9800 2_665 ?
C3 H3C 0.9800 3_655 ?
C3 H3C 0.9800 4_565 ?
C4 C5 1.47(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C4 H4A 0.9800 7_456 ?
C4 H4B 0.9800 7_456 ?
C4 H4C 0.9800 7_456 ?
C5 N2 1.02(3) . ?
C6 C7 1.411(9) . ?
C6 C7 1.411(9) 10_556 ?
C7 O2 1.373(12) . ?
C7 C8 1.400(9) . ?
C8 C9 1.386(9) . ?
C8 I1 2.074(7) . ?
C9 H1X 0.97(2) . ?
C11 N3 1.40(13) . ?
C11 C11 1.41(10) 9_576 ?
N1 Cu1 2.169(16) . ?
O1 Cu1 1.965(4) . ?
O2 H2X 0.94(11) . ?
Cu1 Cu1 2.668(4) 9_666 ?

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
O1 C1 O1 125.7(8) 10_556 . ?
O1 C1 C6 117.1(4) 10_556 . ?
O1 C1 C6 117.1(4) . . ?
N1 C2 C3 180.0 . . ?
C2 C3 H3A 109.5 . . ?
C2 C3 H3B 109.5 . . ?
H3A C3 H3B 109.5 . . ?
C2 C3 H3C 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C3 H3A 109.472(3) . 2_665 ?
H3A C3 H3A 141.1 . 2_665 ?
H3B C3 H3A 56.3 . 2_665 ?
H3C C3 H3A 56.3 . 2_665 ?
C2 C3 H3A 109.472(3) . 3_655 ?
H3A C3 H3A 83.6 . 3_655 ?
H3B C3 H3A 131.2 . 3_655 ?
H3C C3 H3A 28.2 . 3_655 ?
H3A C3 H3A 83.6 2_665 3_655 ?
C2 C3 H3A 109.472(3) . 4_565 ?
H3A C3 H3A 83.6 . 4_565 ?
H3B C3 H3A 28.2 . 4_565 ?
H3C C3 H3A 131.2 . 4_565 ?
H3A C3 H3A 83.6 2_665 4_565 ?
H3A C3 H3A 141.1 3_655 4_565 ?
C2 C3 H3B 109.473(6) . 2_665 ?
H3A C3 H3B 56.2 . 2_665 ?
H3B C3 H3B 141.1 . 2_665 ?
H3C C3 H3B 56.3 . 2_665 ?
H3A C3 H3B 109.5 2_665 2_665 ?
H3A C3 H3B 28.2 3_655 2_665 ?
H3A C3 H3B 131.2 4_565 2_665 ?
C2 C3 H3B 109.473(6) . 3_655 ?
H3A C3 H3B 28.2 . 3_655 ?
H3B C3 H3B 83.6 . 3_655 ?
H3C C3 H3B 131.2 . 3_655 ?
H3A C3 H3B 131.2 2_665 3_655 ?
H3A C3 H3B 109.5 3_655 3_655 ?
H3A C3 H3B 56.2 4_565 3_655 ?
H3B C3 H3B 83.6 2_665 3_655 ?
C2 C3 H3B 109.473(4) . 4_565 ?
H3A C3 H3B 131.2 . 4_565 ?
H3B C3 H3B 83.6 . 4_565 ?
H3C C3 H3B 28.2 . 4_565 ?
H3A C3 H3B 28.2 2_665 4_565 ?
H3A C3 H3B 56.2 3_655 4_565 ?
H3A C3 H3B 109.5 4_565 4_565 ?
H3B C3 H3B 83.6 2_665 4_565 ?
H3B C3 H3B 141.1 3_655 4_565 ?
C2 C3 H3C 109.472(2) . 2_665 ?
H3A C3 H3C 56.3 . 2_665 ?
H3B C3 H3C 56.2 . 2_665 ?
H3C C3 H3C 141.1 . 2_665 ?
H3A C3 H3C 109.5 2_665 2_665 ?
H3A C3 H3C 131.2 3_655 2_665 ?
H3A C3 H3C 28.2 4_565 2_665 ?
H3B C3 H3C 109.5 2_665 2_665 ?
H3B C3 H3C 28.2 3_655 2_665 ?
H3B C3 H3C 131.2 4_565 2_665 ?
C2 C3 H3C 109.472(4) . 3_655 ?
H3A C3 H3C 131.2 . 3_655 ?
H3B C3 H3C 28.2 . 3_655 ?
H3C C3 H3C 83.6 . 3_655 ?
H3A C3 H3C 28.2 2_665 3_655 ?
H3A C3 H3C 109.5 3_655 3_655 ?
H3A C3 H3C 56.3 4_565 3_655 ?
H3B C3 H3C 131.2 2_665 3_655 ?
H3B C3 H3C 109.5 3_655 3_655 ?
H3B C3 H3C 56.3 4_565 3_655 ?
H3C C3 H3C 83.6 2_665 3_655 ?
C2 C3 H3C 109.472(7) . 4_565 ?
H3A C3 H3C 28.2 . 4_565 ?
H3B C3 H3C 131.2 . 4_565 ?
H3C C3 H3C 83.6 . 4_565 ?
H3A C3 H3C 131.2 2_665 4_565 ?
H3A C3 H3C 56.3 3_655 4_565 ?
H3A C3 H3C 109.5 4_565 4_565 ?
H3B C3 H3C 28.2 2_665 4_565 ?
H3B C3 H3C 56.3 3_655 4_565 ?
H3B C3 H3C 109.5 4_565 4_565 ?
H3C C3 H3C 83.6 2_665 4_565 ?
H3C C3 H3C 141.1 3_655 4_565 ?
C5 C4 H4A 109.5 . . ?
C5 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C5 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C5 C4 H4A 109.470(11) . 7_456 ?
H4A C4 H4A 141.1 . 7_456 ?
H4B C4 H4A 56.2 . 7_456 ?
H4C C4 H4A 56.3 . 7_456 ?
C5 C4 H4B 109.469(16) . 7_456 ?
H4A C4 H4B 56.3 . 7_456 ?
H4B C4 H4B 141.1 . 7_456 ?
H4C C4 H4B 56.3 . 7_456 ?
H4A C4 H4B 109.5 7_456 7_456 ?
C5 C4 H4C 109.471(14) . 7_456 ?
H4A C4 H4C 56.3 . 7_456 ?
H4B C4 H4C 56.3 . 7_456 ?
H4C C4 H4C 141.1 . 7_456 ?
H4A C4 H4C 109.5 7_456 7_456 ?
H4B C4 H4C 109.5 7_456 7_456 ?
N2 C5 C4 180(2) . . ?
C7 C6 C7 121.1(8) . 10_556 ?
C7 C6 C1 119.4(4) . . ?
C7 C6 C1 119.4(4) 10_556 . ?
O2 C7 C8 114.9(7) . . ?
O2 C7 C6 126.6(7) . . ?
C8 C7 C6 118.3(7) . . ?
C9 C8 C7 121.1(7) . . ?
C9 C8 I1 119.5(5) . . ?
C7 C8 I1 119.4(6) . . ?
C8 C9 C8 120.1(9) . 10_556 ?
C8 C9 H1X 119.6(7) . . ?
C8 C9 H1X 119.6(7) 10_556 . ?
N3 C11 C11 180.00(2) . 9_576 ?
C2 N1 Cu1 180.0 . . ?
C1 O1 Cu1 123.3(5) . . ?
C7 O2 H2X 117(8) . . ?
O1 Cu1 O1 167.6(3) 3_655 4_565 ?
O1 Cu1 O1 89.33(4) 3_655 2_665 ?
O1 Cu1 O1 89.33(4) 4_565 2_665 ?
O1 Cu1 O1 89.33(4) 3_655 . ?
O1 Cu1 O1 89.33(4) 4_565 . ?
O1 Cu1 O1 167.6(3) 2_665 . ?
O1 Cu1 N1 96.20(16) 3_655 . ?
O1 Cu1 N1 96.20(16) 4_565 . ?
O1 Cu1 N1 96.20(16) 2_665 . ?
O1 Cu1 N1 96.20(16) . . ?
O1 Cu1 Cu1 83.80(16) 3_655 9_666 ?
O1 Cu1 Cu1 83.80(16) 4_565 9_666 ?
O1 Cu1 Cu1 83.80(16) 2_665 9_666 ?
O1 Cu1 Cu1 83.80(16) . 9_666 ?
N1 Cu1 Cu1 180.0 . 9_666 ?

_refine_diff_density_max         1.438
_refine_diff_density_min         -1.565
_refine_diff_density_rms         0.136

_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_BM436_a
_database_code_depnum_ccdc_archive 'CCDC 2194786'
loop_
_audit_author_name
_audit_author_address
'Pavel Abramov'
;Nikolaev Institute of Inorganic Chemistry SB RAS
Russia
;
_audit_update_record             
;
2022-11-03 deposited with the CCDC.	2022-11-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H36 Cu4 I8 N4 O12'
_chemical_formula_weight         2178.21

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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'

_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'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   17.3463(3)
_cell_length_b                   17.3463(3)
_cell_length_c                   19.8722(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5979.4(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    140(2)
_cell_measurement_reflns_used    6873
_cell_measurement_theta_min      2.6110
_cell_measurement_theta_max      27.4690

_exptl_crystal_description       block
_exptl_crystal_colour            dark-green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.420
_exptl_crystal_F_000             4048
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    5.596
_shelx_estimated_absorpt_T_min   0.285
_shelx_estimated_absorpt_T_max   0.401
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.93292
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      140(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.6168
_diffrn_reflns_number            12871
_diffrn_reflns_av_unetI/netI     0.0201
_diffrn_reflns_av_R_equivalents  0.0244
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         2.348
_diffrn_reflns_theta_max         25.677
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             2839
_reflns_number_gt                2585
_reflns_threshold_expression     >2σ(I)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+259.3857P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2839
_refine_ls_number_parameters     181
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0679
_refine_ls_R_factor_gt           0.0617
_refine_ls_wR_factor_ref         0.1188
_refine_ls_wR_factor_gt          0.1165
_refine_ls_goodness_of_fit_ref   1.160
_refine_ls_restrained_S_all      1.160
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.40217(6) 0.65165(6) 0.30935(4) 0.0710(3) Uani 1 1 d . . . . .
Cu1 Cu 0.48030(6) 0.62156(6) 0.54454(5) 0.0259(3) Uani 1 1 d . . . . .
N1 N 0.5714(5) 0.5753(5) 0.4971(4) 0.0316(18) Uani 1 1 d . . . . .
C1 C 0.3517(5) 0.7198(5) 0.5793(4) 0.028(2) Uani 1 1 d . . . . .
O1 O 0.3115(4) 0.7547(4) 0.6225(3) 0.0314(15) Uani 1 1 d . . . . .
C3 C 0.2576(5) 0.7608(5) 0.4943(5) 0.028(2) Uani 1 1 d . . . . .
H3 H 0.228097 0.782011 0.530057 0.034 Uiso 1 1 calc R U . . .
O3 O 0.4392(4) 0.6584(4) 0.4629(3) 0.0342(15) Uani 1 1 d . . . . .
I2 I 0.12432(4) 0.81982(4) 0.40887(3) 0.0413(2) Uani 1 1 d . . . . .
C2 C 0.3271(5) 0.7250(5) 0.5080(4) 0.0244(19) Uani 1 1 d . . . . .
O2 O 0.4107(4) 0.6818(4) 0.5972(3) 0.0299(14) Uani 1 1 d . . . . .
C7 C 0.3727(6) 0.6919(5) 0.4555(4) 0.031(2) Uani 1 1 d . . . . .
C6 C 0.3410(6) 0.6981(6) 0.3897(5) 0.036(2) Uani 1 1 d . . . . .
C5 C 0.2707(6) 0.7335(6) 0.3767(5) 0.037(2) Uani 1 1 d . . . . .
H5 H 0.250650 0.735212 0.332266 0.045 Uiso 1 1 calc R U . . .
C4 C 0.2307(5) 0.7659(6) 0.4291(5) 0.031(2) Uani 1 1 d . . . . .
C9 C 0.6548(6) 0.5676(6) 0.4006(5) 0.041(3) Uani 1 1 d . . . . .
C8 C 0.6713(8) 0.5932(7) 0.3311(6) 0.055(3) Uani 1 1 d . . . . .
H8A H 0.725659 0.607982 0.327394 0.082 Uiso 1 1 calc R U . . .
H8B H 0.638709 0.637652 0.320043 0.082 Uiso 1 1 calc R U . . .
H8C H 0.660372 0.551069 0.299653 0.082 Uiso 1 1 calc R U . . .
C10 C 0.5901(6) 0.5984(6) 0.4350(5) 0.038(2) Uani 1 1 d . . . . .
H10 H 0.559352 0.636331 0.413354 0.046 Uiso 1 1 calc R U . . .
C11 C 0.6165(6) 0.5214(6) 0.5270(6) 0.037(2) Uani 1 1 d . . . . .
H11 H 0.603124 0.504241 0.570925 0.045 Uiso 1 1 calc R U . . .
C12 C 0.6799(7) 0.4909(7) 0.4971(6) 0.047(3) Uani 1 1 d . . . . .
H12 H 0.710244 0.453388 0.519747 0.056 Uiso 1 1 calc R U . . .
C13 C 0.6990(7) 0.5149(6) 0.4345(6) 0.046(3) Uani 1 1 d . . . . .
H13 H 0.743894 0.494706 0.413545 0.056 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 C6 2.080(10) . ?
Cu1 O3 1.884(6) . ?
Cu1 O2 1.909(6) . ?
Cu1 O1 1.967(6) 12_767 ?
Cu1 N1 2.008(8) . ?
N1 C10 1.339(13) . ?
N1 C11 1.356(13) . ?
C1 O1 1.262(11) . ?
C1 O2 1.268(11) . ?
C1 C2 1.481(12) . ?
C3 C4 1.380(13) . ?
C3 C2 1.384(13) . ?
C3 H3 0.9500 . ?
O3 C7 1.300(12) . ?
I2 C4 2.107(9) . ?
C2 C7 1.431(13) . ?
C7 C6 1.422(13) . ?
C6 C5 1.389(15) . ?
C5 C4 1.372(14) . ?
C5 H5 0.9500 . ?
C9 C13 1.370(16) . ?
C9 C10 1.418(15) . ?
C9 C8 1.479(16) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C10 H10 0.9500 . ?
C11 C12 1.357(15) . ?
C11 H11 0.9500 . ?
C12 C13 1.355(17) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?

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
O3 Cu1 O2 92.7(3) . . ?
O3 Cu1 O1 162.0(3) . 12_767 ?
O2 Cu1 O1 85.1(3) . 12_767 ?
O3 Cu1 N1 91.7(3) . . ?
O2 Cu1 N1 166.9(3) . . ?
O1 Cu1 N1 94.4(3) 12_767 . ?
C10 N1 C11 118.1(9) . . ?
C10 N1 Cu1 120.3(7) . . ?
C11 N1 Cu1 121.6(7) . . ?
O1 C1 O2 120.3(8) . . ?
O1 C1 C2 117.6(8) . . ?
O2 C1 C2 122.1(8) . . ?
C1 O1 Cu1 109.9(6) . 15_566 ?
C4 C3 C2 120.6(9) . . ?
C4 C3 H3 119.7 . . ?
C2 C3 H3 119.7 . . ?
C7 O3 Cu1 125.8(6) . . ?
C3 C2 C7 121.2(8) . . ?
C3 C2 C1 117.8(8) . . ?
C7 C2 C1 121.0(8) . . ?
C1 O2 Cu1 129.9(6) . . ?
O3 C7 C6 118.8(9) . . ?
O3 C7 C2 126.0(8) . . ?
C6 C7 C2 115.2(9) . . ?
C5 C6 C7 123.0(9) . . ?
C5 C6 I1 118.5(7) . . ?
C7 C6 I1 118.6(7) . . ?
C4 C5 C6 119.0(9) . . ?
C4 C5 H5 120.5 . . ?
C6 C5 H5 120.5 . . ?
C5 C4 C3 121.0(9) . . ?
C5 C4 I2 118.7(7) . . ?
C3 C4 I2 120.3(7) . . ?
C13 C9 C10 117.2(10) . . ?
C13 C9 C8 123.5(11) . . ?
C10 C9 C8 119.3(11) . . ?
C9 C8 H8A 109.5 . . ?
C9 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C9 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
N1 C10 C9 121.6(11) . . ?
N1 C10 H10 119.2 . . ?
C9 C10 H10 119.2 . . ?
N1 C11 C12 122.9(11) . . ?
N1 C11 H11 118.5 . . ?
C12 C11 H11 118.5 . . ?
C13 C12 C11 118.8(12) . . ?
C13 C12 H12 120.6 . . ?
C11 C12 H12 120.6 . . ?
C12 C13 C9 121.4(11) . . ?
C12 C13 H13 119.3 . . ?
C9 C13 H13 119.3 . . ?

_refine_diff_density_max         2.715
_refine_diff_density_min         -3.040
_refine_diff_density_rms         0.171

_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_BM546
_database_code_depnum_ccdc_archive 'CCDC 2194787'
loop_
_audit_author_name
_audit_author_address
'Pavel Abramov'
;Nikolaev Institute of Inorganic Chemistry SB RAS
Russia
;
_audit_update_record             
;
2022-11-03 deposited with the CCDC.	2022-11-22 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_BM546               
;
PROBLEM: Check Calcd Resid. Dens.  0.75Ang From I1              2.98 eA-3
RESPONSE: Residual density without any chemical sense. This value doesn?t exceed 10% over electronic count of I.
;
# Added during the CSD deposition process: Thursday 03 November 2022 03:12 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C52 H36 Cu4 I8 N4 O12'
_chemical_formula_weight         2178.21

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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'

_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'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   17.7967(6)
_cell_length_b                   17.7967(6)
_cell_length_c                   19.2988(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6112.4(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9976
_cell_measurement_theta_min      2.2888
_cell_measurement_theta_max      30.4165

_exptl_crystal_description       prism
_exptl_crystal_colour            dark-green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.367
_exptl_crystal_F_000             4048
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    5.474
_shelx_estimated_absorpt_T_min   0.560
_shelx_estimated_absorpt_T_max   0.669
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5395
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec IuS3.0 microfocus X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 7.41
_diffrn_reflns_number            46730
_diffrn_reflns_av_unetI/netI     0.0256
_diffrn_reflns_av_R_equivalents  0.0514
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       25
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.289
_diffrn_reflns_theta_max         30.521
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 1.000
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 1.000
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 1.000
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4683
_reflns_number_gt                4011
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'APEX3 (Bruker-AXS, 2016)'
_computing_cell_refinement       'SAINT (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT (Bruker-AXS, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0421P)²+25.9649P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4683
_refine_ls_number_parameters     182
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0403
_refine_ls_R_factor_gt           0.0326
_refine_ls_wR_factor_ref         0.0882
_refine_ls_wR_factor_gt          0.0834
_refine_ls_goodness_of_fit_ref   1.023
_refine_ls_restrained_S_all      1.023
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C1 C 0.47029(19) 0.09735(19) 0.83380(16) 0.0277(6) Uani 1 1 d . . . . .
C2 C 0.47295(18) 0.06598(18) 0.76251(16) 0.0251(6) Uani 1 1 d . . . . .
C3 C 0.44181(18) 0.10456(18) 0.70520(16) 0.0252(6) Uani 1 1 d . . . . .
C4 C 0.45017(18) 0.06906(19) 0.63933(16) 0.0263(6) Uani 1 1 d . . . . .
C5 C 0.48635(19) 0.00150(19) 0.63077(17) 0.0282(6) Uani 1 1 d . . . . .
H5 H 0.490692 -0.020376 0.586052 0.034 Uiso 1 1 calc R U . . .
C6 C 0.51665(19) -0.03460(18) 0.68856(17) 0.0279(6) Uani 1 1 d . . . . .
C7 C 0.51032(18) -0.00245(19) 0.75354(16) 0.0271(6) Uani 1 1 d . . . . .
H7 H 0.531609 -0.027131 0.792522 0.033 Uiso 1 1 calc R U . . .
C8 C 0.2818(2) 0.3481(2) 0.75123(19) 0.0337(7) Uani 1 1 d . . . . .
H8 H 0.256166 0.336601 0.793070 0.040 Uiso 1 1 calc R U . . .
C9 C 0.2566(2) 0.4077(2) 0.7120(2) 0.0392(8) Uani 1 1 d . . . . .
H9 H 0.213479 0.435239 0.725915 0.047 Uiso 1 1 calc R U . . .
C10 C 0.2709(3) 0.4931(3) 0.6085(3) 0.0674(16) Uani 1 1 d . . . . .
H10A H 0.283268 0.539803 0.632880 0.101 Uiso 1 1 calc R U . . .
H10B H 0.216595 0.490620 0.600644 0.101 Uiso 1 1 calc R U . . .
H10C H 0.297177 0.491937 0.563862 0.101 Uiso 1 1 calc R U . . .
C11 C 0.2951(2) 0.4271(2) 0.6516(2) 0.0409(9) Uani 1 1 d . . . . .
C12 C 0.3561(2) 0.3838(2) 0.6337(2) 0.0394(8) Uani 1 1 d . . . . .
H12 H 0.384007 0.395566 0.593176 0.047 Uiso 1 1 calc R U . . .
C13 C 0.3773(2) 0.3234(2) 0.6742(2) 0.0348(7) Uani 1 1 d . . . . .
H13 H 0.418784 0.293419 0.660162 0.042 Uiso 1 1 calc R U . . .
N1 N 0.34057(17) 0.30585(16) 0.73320(15) 0.0297(6) Uani 1 1 d . . . . .
O1 O 0.50709(14) 0.06313(14) 0.88025(12) 0.0316(5) Uani 1 1 d . . . . .
O2 O 0.43320(15) 0.15539(15) 0.84870(13) 0.0341(5) Uani 1 1 d . . . . .
O3 O 0.40776(15) 0.16958(14) 0.70822(12) 0.0334(5) Uani 1 1 d . . . . .
Cu1 Cu 0.37589(2) 0.21944(2) 0.78955(2) 0.02757(10) Uani 1 1 d . . . . .
I1 I 0.57026(2) -0.13865(2) 0.67667(2) 0.03821(8) Uani 1 1 d . . . . .
I2 I 0.40905(2) 0.12560(2) 0.55204(2) 0.04219(9) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
C1 O2 1.259(4) . ?
C1 O1 1.266(4) . ?
C1 C2 1.486(4) . ?
C2 C7 1.398(5) . ?
C2 C3 1.415(4) . ?
C3 O3 1.308(4) . ?
C3 C4 1.427(4) . ?
C4 C5 1.374(5) . ?
C4 I2 2.094(3) . ?
C5 C6 1.395(5) . ?
C5 H5 0.9500 . ?
C6 C7 1.383(4) . ?
C6 I1 2.096(3) . ?
C7 H7 0.9500 . ?
C8 N1 1.334(5) . ?
C8 C9 1.378(5) . ?
C8 H8 0.9500 . ?
C9 C11 1.396(6) . ?
C9 H9 0.9500 . ?
C10 C11 1.502(6) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.375(6) . ?
C12 C13 1.382(6) . ?
C12 H12 0.9500 . ?
C13 N1 1.349(5) . ?
C13 H13 0.9500 . ?
N1 Cu1 1.986(3) . ?
O1 Cu1 1.954(2) 16_657 ?
O2 Cu1 1.908(3) . ?
O3 Cu1 1.890(2) . ?

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
O2 C1 O1 120.3(3) . . ?
O2 C1 C2 122.4(3) . . ?
O1 C1 C2 117.3(3) . . ?
C7 C2 C3 120.8(3) . . ?
C7 C2 C1 117.2(3) . . ?
C3 C2 C1 121.9(3) . . ?
O3 C3 C2 125.2(3) . . ?
O3 C3 C4 118.7(3) . . ?
C2 C3 C4 116.1(3) . . ?
C5 C4 C3 122.9(3) . . ?
C5 C4 I2 119.2(2) . . ?
C3 C4 I2 117.9(2) . . ?
C4 C5 C6 119.2(3) . . ?
C4 C5 H5 120.4 . . ?
C6 C5 H5 120.4 . . ?
C7 C6 C5 120.2(3) . . ?
C7 C6 I1 120.1(2) . . ?
C5 C6 I1 119.7(2) . . ?
C6 C7 C2 120.8(3) . . ?
C6 C7 H7 119.6 . . ?
C2 C7 H7 119.6 . . ?
N1 C8 C9 123.1(4) . . ?
N1 C8 H8 118.5 . . ?
C9 C8 H8 118.5 . . ?
C8 C9 C11 119.3(4) . . ?
C8 C9 H9 120.3 . . ?
C11 C9 H9 120.3 . . ?
C11 C10 H10A 109.5 . . ?
C11 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C11 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C9 117.2(4) . . ?
C12 C11 C10 121.7(5) . . ?
C9 C11 C10 121.0(4) . . ?
C11 C12 C13 120.7(4) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
N1 C13 C12 121.7(4) . . ?
N1 C13 H13 119.2 . . ?
C12 C13 H13 119.2 . . ?
C8 N1 C13 118.0(3) . . ?
C8 N1 Cu1 122.8(2) . . ?
C13 N1 Cu1 119.2(3) . . ?
C1 O1 Cu1 113.4(2) . 16_657 ?
C1 O2 Cu1 129.3(2) . . ?
C3 O3 Cu1 126.3(2) . . ?
O3 Cu1 O2 93.21(10) . . ?
O3 Cu1 O1 158.39(12) . 11_667 ?
O2 Cu1 O1 87.67(11) . 11_667 ?
O3 Cu1 N1 90.21(11) . . ?
O2 Cu1 N1 163.60(12) . . ?
O1 Cu1 N1 95.01(11) 11_667 . ?

_refine_diff_density_max         2.779
_refine_diff_density_min         -1.210
_refine_diff_density_rms         0.123

_diffrn_radiation_monochromator  'Incoatec HELIOS multilayer mirrors'
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_detector                 PIXEL

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_BM408_a
_database_code_depnum_ccdc_archive 'CCDC 2194783'
loop_
_audit_author_name
_audit_author_address
'Pavel Abramov'
;Nikolaev Institute of Inorganic Chemistry SB RAS
Russia
;
_audit_update_record             
;
2022-08-04 deposited with the CCDC.	2022-11-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C50 H47.80 Cl4 Cu3 I4 N6 O6'
_chemical_formula_weight         1668.76

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'
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'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'
'-x, -y, -z'

_cell_length_a                   8.5657(2)
_cell_length_b                   11.8674(2)
_cell_length_c                   13.5591(3)
_cell_angle_alpha                89.2500(10)
_cell_angle_beta                 85.6180(10)
_cell_angle_gamma                89.7730(10)
_cell_volume                     1374.16(5)
_cell_formula_units_Z            1
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9395
_cell_measurement_theta_min      2.7220
_cell_measurement_theta_max      30.4963

_exptl_crystal_description       block
_exptl_crystal_colour            greenish-brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.017
_exptl_crystal_F_000             805
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.221
_exptl_crystal_size_mid          0.182
_exptl_crystal_size_min          0.167
_exptl_absorpt_coefficient_mu    3.645
_shelx_estimated_absorpt_T_min   0.500
_shelx_estimated_absorpt_T_max   0.581
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6383
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec IuS3.0 microfocus X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 7.41
_diffrn_reflns_number            25560
_diffrn_reflns_av_unetI/netI     0.0283
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.269
_diffrn_reflns_theta_max         30.534
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             8388
_reflns_number_gt                7365
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'APEX3 (Bruker-AXS, 2016)'
_computing_cell_refinement       'SAINT (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT (Bruker-AXS, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0222P)²+0.3077P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8388
_refine_ls_number_parameters     338
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0285
_refine_ls_R_factor_gt           0.0229
_refine_ls_wR_factor_ref         0.0537
_refine_ls_wR_factor_gt          0.0521
_refine_ls_goodness_of_fit_ref   1.062
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
C1 C 0.6720(2) 0.14059(17) 0.20780(15) 0.0220(4) Uani 1 1 d . . . . .
H1 H 0.577143 0.101835 0.199660 0.026 Uiso 1 1 calc R U . . .
C2 C 0.8035(3) 0.11460(19) 0.14659(15) 0.0257(4) Uani 1 1 d . . . . .
H2 H 0.798023 0.057921 0.098153 0.031 Uiso 1 1 calc R U . . .
C3 C 0.9432(3) 0.17072(18) 0.15549(16) 0.0251(4) Uani 1 1 d . . . . .
C4 C 1.0889(3) 0.1458(2) 0.0901(2) 0.0430(7) Uani 1 1 d . . . . .
H4A H 1.080144 0.071104 0.061127 0.064 Uiso 1 1 calc . U . . .
H4B H 1.180167 0.147378 0.129453 0.064 Uiso 1 1 calc . U . . .
H4C H 1.101257 0.202795 0.037119 0.064 Uiso 1 1 calc . U . . .
C5 C 0.9439(3) 0.25212(18) 0.22788(16) 0.0261(4) Uani 1 1 d . . . . .
H5 H 1.036669 0.293373 0.236429 0.031 Uiso 1 1 calc R U . . .
C6 C 0.8094(2) 0.27290(18) 0.28741(16) 0.0233(4) Uani 1 1 d . . . . .
H6 H 0.812631 0.328189 0.337239 0.028 Uiso 1 1 calc R U . . .
C7 C 0.1537(2) 0.27179(17) 0.45105(15) 0.0194(4) Uani 1 1 d . . . . .
H7 H 0.137404 0.216726 0.402681 0.023 Uiso 1 1 calc R U . . .
C8 C 0.0266(2) 0.30837(17) 0.51082(16) 0.0222(4) Uani 1 1 d . . . . .
H8 H -0.074434 0.278370 0.503356 0.027 Uiso 1 1 calc R U . . .
C9 C 0.0465(2) 0.38938(16) 0.58216(14) 0.0192(4) Uani 1 1 d . . . . .
C10 C -0.0901(3) 0.4313(2) 0.64854(17) 0.0285(5) Uani 1 1 d . . . . .
H10A H -0.081885 0.401928 0.715840 0.043 Uiso 1 1 calc . U . . .
H10B H -0.188083 0.405357 0.623726 0.043 Uiso 1 1 calc . U . . .
H10C H -0.089113 0.513858 0.649205 0.043 Uiso 1 1 calc . U . . .
C11 C 0.1971(2) 0.42915(17) 0.58882(15) 0.0200(4) Uani 1 1 d . . . . .
H11 H 0.216528 0.484339 0.636475 0.024 Uiso 1 1 calc R U . . .
C12 C 0.3194(2) 0.38884(16) 0.52638(14) 0.0183(4) Uani 1 1 d . . . . .
H12 H 0.421578 0.417767 0.532030 0.022 Uiso 1 1 calc R U . . .
C13 C 0.4254(2) 0.42997(16) 0.25155(14) 0.0172(4) Uani 1 1 d . . . . .
C14 C 0.3836(2) 0.50279(15) 0.16649(13) 0.0153(3) Uani 1 1 d . . . . .
C16 C 0.2770(2) 0.52265(16) 0.00782(14) 0.0173(4) Uani 1 1 d . . . . .
C17 C 0.3228(2) 0.63453(16) 0.00121(14) 0.0191(4) Uani 1 1 d . . . . .
H17 H 0.303375 0.678918 -0.055395 0.023 Uiso 1 1 calc R U . . .
C18 C 0.3974(2) 0.68088(16) 0.07838(14) 0.0179(4) Uani 1 1 d . . . . .
C19 C 0.4257(2) 0.61741(16) 0.16338(14) 0.0169(4) Uani 1 1 d . . . . .
C20 C 0.8258(2) -0.00408(16) 0.41896(14) 0.0182(4) Uani 1 1 d . . . . .
H20 H 0.838046 0.049937 0.468862 0.022 Uiso 1 1 calc R U . . .
C21 C 0.9553(2) -0.03476(17) 0.35856(15) 0.0210(4) Uani 1 1 d . . . . .
H21 H 1.053892 -0.001023 0.366450 0.025 Uiso 1 1 calc R U . . .
C22 C 0.9415(2) -0.11515(17) 0.28604(15) 0.0218(4) Uani 1 1 d . . . . .
C23 C 1.0819(3) -0.1508(2) 0.2199(2) 0.0383(6) Uani 1 1 d . . . . .
H23A H 1.102979 -0.094170 0.167383 0.057 Uiso 1 1 calc . U . . .
H23B H 1.060844 -0.223598 0.190340 0.057 Uiso 1 1 calc . U . . .
H23C H 1.173187 -0.157900 0.258950 0.057 Uiso 1 1 calc . U . . .
C24 C 0.7935(2) -0.15923(17) 0.27683(15) 0.0210(4) Uani 1 1 d . . . . .
H24 H 0.778361 -0.213864 0.227902 0.025 Uiso 1 1 calc R U . . .
C25 C 0.6679(2) -0.12326(16) 0.33931(14) 0.0177(4) Uani 1 1 d . . . . .
H25 H 0.567111 -0.153530 0.331609 0.021 Uiso 1 1 calc R U . . .
N1 N 0.67415(19) 0.21877(14) 0.27832(12) 0.0187(3) Uani 1 1 d . . . . .
N2 N 0.29917(18) 0.31041(13) 0.45814(11) 0.0154(3) Uani 1 1 d . . . . .
N3 N 0.68365(18) -0.04730(13) 0.41016(11) 0.0153(3) Uani 1 1 d . . . . .
O1 O 0.38559(16) 0.32691(11) 0.25225(10) 0.0191(3) Uani 1 1 d . . . . .
O2 O 0.50069(17) 0.47286(12) 0.31771(10) 0.0218(3) Uani 1 1 d . . . . .
Cl1 Cl 0.62280(5) 0.22516(4) 0.50450(3) 0.01796(9) Uani 1 1 d . . . . .
Cl2 Cl 0.36817(5) 0.05348(4) 0.36112(3) 0.01625(8) Uani 1 1 d . . . . .
Cu1 Cu 0.48222(3) 0.25626(2) 0.36947(2) 0.01508(5) Uani 1 1 d . . . . .
Cu2 Cu 0.500000 0.000000 0.500000 0.01496(6) Uani 1 2 d S . P . .
I1 I 0.16083(2) 0.45184(2) -0.10685(2) 0.02390(4) Uani 1 1 d . . . . .
I2 I 0.47941(2) 0.84738(2) 0.06737(2) 0.02559(4) Uani 1 1 d . . . . .
O3 O 0.49174(19) 0.66720(13) 0.23732(11) 0.0201(3) Uani 0.9 1 d D . P A 1
H1X H 0.506(3) 0.6122(18) 0.2749(17) 0.024 Uiso 0.9 1 d D U P B 1
C15 C 0.3081(2) 0.45626(16) 0.08891(14) 0.0161(3) Uani 1 1 d . . . C 1
H15 H 0.278120 0.379232 0.091736 0.019 Uiso 1 1 calc R U . C 1
O3X O 0.2684(19) 0.3485(13) 0.0907(12) 0.029(3) Uiso 0.1 1 d . . P D 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
C1 N1 1.342(2) . ?
C1 C2 1.383(3) . ?
C1 H1 0.9500 . ?
C2 C3 1.386(3) . ?
C2 H2 0.9500 . ?
C3 C5 1.387(3) . ?
C3 C4 1.505(3) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.379(3) . ?
C5 H5 0.9500 . ?
C6 N1 1.342(3) . ?
C6 H6 0.9500 . ?
C7 N2 1.340(2) . ?
C7 C8 1.379(3) . ?
C7 H7 0.9500 . ?
C8 C9 1.393(3) . ?
C8 H8 0.9500 . ?
C9 C11 1.385(3) . ?
C9 C10 1.508(3) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.384(3) . ?
C11 H11 0.9500 . ?
C12 N2 1.342(2) . ?
C12 H12 0.9500 . ?
C13 O2 1.258(2) . ?
C13 O1 1.271(2) . ?
C13 C14 1.496(3) . ?
C14 C15 1.397(3) . ?
C14 C19 1.408(3) . ?
C16 C15 1.386(3) . ?
C16 C17 1.386(3) . ?
C16 I1 2.0954(19) . ?
C17 C18 1.388(3) . ?
C17 H17 0.9500 . ?
C18 C19 1.404(3) . ?
C18 I2 2.0994(19) . ?
C19 O3 1.334(2) . ?
C20 N3 1.338(2) . ?
C20 C21 1.378(3) . ?
C20 H20 0.9500 . ?
C21 C22 1.391(3) . ?
C21 H21 0.9500 . ?
C22 C24 1.388(3) . ?
C22 C23 1.507(3) . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C25 1.387(3) . ?
C24 H24 0.9500 . ?
C25 N3 1.341(2) . ?
C25 H25 0.9500 . ?
N1 Cu1 2.0313(16) . ?
N2 Cu1 2.0102(16) . ?
N3 Cu2 1.9979(15) . ?
O1 Cu1 2.0187(13) . ?
Cl1 Cu1 2.2921(5) . ?
Cl2 Cu2 2.3478(4) . ?
Cl2 Cu1 2.6079(5) . ?
O3 H1X 0.837(16) . ?
C15 H15 0.9500 . ?

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
N1 C1 C2 122.2(2) . . ?
N1 C1 H1 118.9 . . ?
C2 C1 H1 118.9 . . ?
C1 C2 C3 120.4(2) . . ?
C1 C2 H2 119.8 . . ?
C3 C2 H2 119.8 . . ?
C2 C3 C5 117.05(19) . . ?
C2 C3 C4 122.3(2) . . ?
C5 C3 C4 120.7(2) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 C3 119.7(2) . . ?
C6 C5 H5 120.2 . . ?
C3 C5 H5 120.2 . . ?
N1 C6 C5 123.1(2) . . ?
N1 C6 H6 118.4 . . ?
C5 C6 H6 118.4 . . ?
N2 C7 C8 122.95(18) . . ?
N2 C7 H7 118.5 . . ?
C8 C7 H7 118.5 . . ?
C7 C8 C9 119.90(18) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C11 C9 C8 116.81(17) . . ?
C11 C9 C10 121.99(19) . . ?
C8 C9 C10 121.20(19) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C9 120.30(18) . . ?
C12 C11 H11 119.9 . . ?
C9 C11 H11 119.9 . . ?
N2 C12 C11 122.46(18) . . ?
N2 C12 H12 118.8 . . ?
C11 C12 H12 118.8 . . ?
O2 C13 O1 123.18(17) . . ?
O2 C13 C14 118.66(17) . . ?
O1 C13 C14 118.14(17) . . ?
C15 C14 C19 120.20(17) . . ?
C15 C14 C13 120.09(17) . . ?
C19 C14 C13 119.67(17) . . ?
C15 C16 C17 120.98(18) . . ?
C15 C16 I1 119.31(14) . . ?
C17 C16 I1 119.71(14) . . ?
C16 C17 C18 119.12(18) . . ?
C16 C17 H17 120.4 . . ?
C18 C17 H17 120.4 . . ?
C17 C18 C19 121.51(18) . . ?
C17 C18 I2 120.09(14) . . ?
C19 C18 I2 118.35(14) . . ?
O3 C19 C18 119.19(18) . . ?
O3 C19 C14 122.63(17) . . ?
C18 C19 C14 118.18(17) . . ?
N3 C20 C21 122.65(18) . . ?
N3 C20 H20 118.7 . . ?
C21 C20 H20 118.7 . . ?
C20 C21 C22 119.95(18) . . ?
C20 C21 H21 120.0 . . ?
C22 C21 H21 120.0 . . ?
C24 C22 C21 117.15(18) . . ?
C24 C22 C23 122.0(2) . . ?
C21 C22 C23 120.8(2) . . ?
C22 C23 H23A 109.5 . . ?
C22 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C22 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C25 C24 C22 119.79(19) . . ?
C25 C24 H24 120.1 . . ?
C22 C24 H24 120.1 . . ?
N3 C25 C24 122.34(18) . . ?
N3 C25 H25 118.8 . . ?
C24 C25 H25 118.8 . . ?
C6 N1 C1 117.57(17) . . ?
C6 N1 Cu1 120.03(14) . . ?
C1 N1 Cu1 122.40(14) . . ?
C7 N2 C12 117.58(16) . . ?
C7 N2 Cu1 122.12(13) . . ?
C12 N2 Cu1 120.29(13) . . ?
C20 N3 C25 118.09(16) . . ?
C20 N3 Cu2 120.96(13) . . ?
C25 N3 Cu2 120.94(13) . . ?
C13 O1 Cu1 105.58(12) . . ?
Cu2 Cl2 Cu1 89.944(15) . . ?
N2 Cu1 O1 89.54(6) . . ?
N2 Cu1 N1 173.98(7) . . ?
O1 Cu1 N1 88.44(6) . . ?
N2 Cu1 Cl1 90.22(5) . . ?
O1 Cu1 Cl1 163.88(4) . . ?
N1 Cu1 Cl1 90.14(5) . . ?
N2 Cu1 Cl2 92.77(5) . . ?
O1 Cu1 Cl2 99.29(4) . . ?
N1 Cu1 Cl2 93.16(5) . . ?
Cl1 Cu1 Cl2 96.819(17) . . ?
N3 Cu2 N3 180.0 2_656 . ?
N3 Cu2 Cl2 89.39(5) 2_656 2_656 ?
N3 Cu2 Cl2 90.61(5) . 2_656 ?
N3 Cu2 Cl2 90.61(5) 2_656 . ?
N3 Cu2 Cl2 89.39(5) . . ?
Cl2 Cu2 Cl2 180.00(2) 2_656 . ?
C19 O3 H1X 101.5(19) . . ?
C16 C15 C14 119.90(18) . . ?
C16 C15 H15 120.0 . . ?
C14 C15 H15 120.0 . . ?

_refine_diff_density_max         0.538
_refine_diff_density_min         -0.495
_refine_diff_density_rms         0.091

_diffrn_radiation_monochromator  'Incoatec HELIOS multilayer mirrors'
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_detector                 PIXEL
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_BM451
_database_code_depnum_ccdc_archive 'CCDC 2194789'
loop_
_audit_author_name
_audit_author_address
'Pavel Abramov'
;Nikolaev Institute of Inorganic Chemistry SB RAS
Russia
;
_audit_update_record             
;
2022-11-03 deposited with the CCDC.	2022-11-22 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT971_BM451               
;
PROBLEM: Check Calcd Resid. Dens.  0.98Ang From I1              3.77 eA-3
RESPONSE: Residual density without any chemical sense. This value doesn?t exceed 10% over electronic count of I.
;
# Added during the CSD deposition process: Thursday 03 November 2022 03:12 PM
# end Validation Reply Form


_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C13 H9 Cu I2 N O3'
_chemical_formula_weight         544.55

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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   9.9896(5)
_cell_length_b                   7.2980(3)
_cell_length_c                   20.0687(10)
_cell_angle_alpha                90
_cell_angle_beta                 90.958(2)
_cell_angle_gamma                90
_cell_volume                     1462.89(12)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9956
_cell_measurement_theta_min      2.8535
_cell_measurement_theta_max      29.9852

_exptl_crystal_description       block
_exptl_crystal_colour            light-green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.473
_exptl_crystal_F_000             1012
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    5.718
_shelx_estimated_absorpt_T_min   0.599
_shelx_estimated_absorpt_T_max   0.763
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6060
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec IuS3.0 microfocus X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 7.41
_diffrn_reflns_number            26748
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_av_R_equivalents  0.0420
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       10
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.030
_diffrn_reflns_theta_max         30.567
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4490
_reflns_number_gt                3804
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'APEX3 (Bruker-AXS, 2016)'
_computing_cell_refinement       'SAINT (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT (Bruker-AXS, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0284P)²+18.7285P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4490
_refine_ls_number_parameters     181
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0616
_refine_ls_R_factor_gt           0.0519
_refine_ls_wR_factor_ref         0.1241
_refine_ls_wR_factor_gt          0.1202
_refine_ls_goodness_of_fit_ref   1.172
_refine_ls_restrained_S_all      1.172
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
C1 C 0.4658(6) 0.3613(9) 0.3252(3) 0.0196(11) Uani 1 1 d . . . . .
C2 C 0.3921(6) 0.4081(9) 0.3862(3) 0.0194(11) Uani 1 1 d . . . . .
C3 C 0.3039(6) 0.5597(9) 0.3878(3) 0.0200(11) Uani 1 1 d . . . . .
C4 C 0.2444(7) 0.5996(9) 0.4499(3) 0.0233(12) Uani 1 1 d . . . . .
C5 C 0.2666(7) 0.4937(9) 0.5060(3) 0.0260(13) Uani 1 1 d . . . . .
H5 H 0.224761 0.523985 0.546661 0.031 Uiso 1 1 calc R U . . .
C6 C 0.3510(6) 0.3420(9) 0.5024(3) 0.0211(11) Uani 1 1 d . . . . .
C7 C 0.4145(6) 0.3019(9) 0.4433(3) 0.0213(11) Uani 1 1 d . . . . .
H7 H 0.474179 0.200738 0.441537 0.026 Uiso 1 1 calc R U . . .
C8 C 0.2462(7) 1.0445(9) 0.2679(3) 0.0258(13) Uani 1 1 d . . . . .
H8 H 0.312095 1.053787 0.302387 0.031 Uiso 1 1 calc R U . . .
C9 C 0.1632(7) 1.1907(10) 0.2555(4) 0.0293(14) Uani 1 1 d . . . . .
H9 H 0.171999 1.300510 0.280635 0.035 Uiso 1 1 calc R U . . .
C10 C 0.0657(7) 1.1747(10) 0.2055(4) 0.0299(14) Uani 1 1 d . . . . .
H10 H 0.006190 1.273298 0.196100 0.036 Uiso 1 1 calc R U . . .
C11 C 0.0568(7) 1.0144(10) 0.1699(3) 0.0288(14) Uani 1 1 d . . . . .
H11 H -0.008835 1.001232 0.135454 0.035 Uiso 1 1 calc R U . . .
C12 C 0.1444(7) 0.8714(9) 0.1846(3) 0.0251(13) Uani 1 1 d . . . . .
C13 C 0.1355(8) 0.6929(10) 0.1498(4) 0.0320(15) Uani 1 1 d . . . . .
H13A H 0.212815 0.678370 0.120808 0.048 Uiso 1 1 calc . U . . .
H13B H 0.052901 0.688476 0.122784 0.048 Uiso 1 1 calc . U . . .
H13C H 0.134912 0.593711 0.182672 0.048 Uiso 1 1 calc . U . . .
N1 N 0.2370(5) 0.8887(8) 0.2325(3) 0.0224(10) Uani 1 1 d . . . . .
O1 O 0.5398(5) 0.2188(6) 0.3265(2) 0.0234(9) Uani 1 1 d . . . . .
O2 O 0.4577(4) 0.4558(6) 0.2719(2) 0.0232(9) Uani 1 1 d . . . . .
O3 O 0.2735(5) 0.6651(7) 0.3369(2) 0.0265(10) Uani 1 1 d . . . . .
Cu1 Cu 0.36291(8) 0.68359(11) 0.25643(4) 0.02125(16) Uani 1 1 d . . . . .
I1 I 0.12463(6) 0.83556(8) 0.45563(2) 0.04009(15) Uani 1 1 d . . . . .
I2 I 0.38631(5) 0.18290(6) 0.58747(2) 0.02735(12) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
C1 O2 1.274(7) . ?
C1 O1 1.276(8) . ?
C1 C2 1.479(8) . ?
C2 C7 1.398(9) . ?
C2 C3 1.414(9) . ?
C3 O3 1.312(7) . ?
C3 C4 1.418(8) . ?
C4 C5 1.381(9) . ?
C4 I1 2.101(6) . ?
C5 C6 1.394(9) . ?
C5 H5 0.9500 . ?
C6 C7 1.386(8) . ?
C6 I2 2.089(6) . ?
C7 H7 0.9500 . ?
C8 N1 1.343(8) . ?
C8 C9 1.371(10) . ?
C8 H8 0.9500 . ?
C9 C10 1.392(10) . ?
C9 H9 0.9500 . ?
C10 C11 1.373(10) . ?
C10 H10 0.9500 . ?
C11 C12 1.390(10) . ?
C11 H11 0.9500 . ?
C12 N1 1.330(9) . ?
C12 C13 1.480(10) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
N1 Cu1 2.008(5) . ?
O1 Cu1 1.959(4) 2_645 ?
O2 Cu1 1.936(5) . ?
O3 Cu1 1.863(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
O2 C1 O1 119.2(5) . . ?
O2 C1 C2 123.0(6) . . ?
O1 C1 C2 117.8(5) . . ?
C7 C2 C3 120.4(5) . . ?
C7 C2 C1 118.4(6) . . ?
C3 C2 C1 121.2(5) . . ?
O3 C3 C2 125.2(5) . . ?
O3 C3 C4 117.9(6) . . ?
C2 C3 C4 116.8(5) . . ?
C5 C4 C3 122.4(6) . . ?
C5 C4 I1 119.8(5) . . ?
C3 C4 I1 117.7(4) . . ?
C4 C5 C6 119.5(6) . . ?
C4 C5 H5 120.3 . . ?
C6 C5 H5 120.3 . . ?
C7 C6 C5 119.8(6) . . ?
C7 C6 I2 120.6(5) . . ?
C5 C6 I2 119.6(4) . . ?
C6 C7 C2 121.0(6) . . ?
C6 C7 H7 119.5 . . ?
C2 C7 H7 119.5 . . ?
N1 C8 C9 121.8(6) . . ?
N1 C8 H8 119.1 . . ?
C9 C8 H8 119.1 . . ?
C8 C9 C10 118.6(7) . . ?
C8 C9 H9 120.7 . . ?
C10 C9 H9 120.7 . . ?
C11 C10 C9 119.0(7) . . ?
C11 C10 H10 120.5 . . ?
C9 C10 H10 120.5 . . ?
C10 C11 C12 119.7(6) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
N1 C12 C11 120.6(6) . . ?
N1 C12 C13 117.5(6) . . ?
C11 C12 C13 121.9(6) . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 N1 C8 120.3(6) . . ?
C12 N1 Cu1 121.8(5) . . ?
C8 N1 Cu1 117.9(4) . . ?
C1 O1 Cu1 112.6(4) . 2_645 ?
C1 O2 Cu1 128.6(4) . . ?
C3 O3 Cu1 127.6(4) . . ?
O3 Cu1 O2 92.2(2) . . ?
O3 Cu1 O1 176.4(2) . 2_655 ?
O2 Cu1 O1 90.05(19) . 2_655 ?
O3 Cu1 N1 87.3(2) . . ?
O2 Cu1 N1 168.9(2) . . ?
O1 Cu1 N1 91.0(2) 2_655 . ?

_refine_diff_density_max         3.789
_refine_diff_density_min         -1.621
_refine_diff_density_rms         0.202

_diffrn_radiation_monochromator  'Incoatec HELIOS multilayer mirrors'
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_detector                 PIXEL

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_1_a
_database_code_depnum_ccdc_archive 'CCDC 2194785'
loop_
_audit_author_name
_audit_author_address
'Pavel Abramov'
;Nikolaev Institute of Inorganic Chemistry SB RAS
Russia
;
_audit_update_record             
;
2022-08-04 deposited with the CCDC.	2022-11-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C48 H28 Cu4 I8 N4 O12'
_chemical_formula_weight         2122.10

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'
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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'

_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'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   16.9289(4)
_cell_length_b                   16.9289(4)
_cell_length_c                   19.3081(6)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     5533.5(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9919
_cell_measurement_theta_min      2.4062
_cell_measurement_theta_max      31.4755

_exptl_crystal_description       block
_exptl_crystal_colour            dark-green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.547
_exptl_crystal_F_000             3920
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.070
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    6.043
_shelx_estimated_absorpt_T_min   0.677
_shelx_estimated_absorpt_T_max   0.713
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6390
_exptl_absorpt_correction_T_max  0.7462
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec IuS3.0 microfocus X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 7.41
_diffrn_reflns_number            73022
_diffrn_reflns_av_unetI/netI     0.0139
_diffrn_reflns_av_R_equivalents  0.0357
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         2.406
_diffrn_reflns_theta_max         31.503
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             4601
_reflns_number_gt                4149
_reflns_threshold_expression     >2σ(I)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'APEX3 (Bruker-AXS, 2016)'
_computing_cell_refinement       'SAINT (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT (Bruker-AXS, 2016)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0199P)²+22.4482P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4601
_refine_ls_number_parameters     172
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0294
_refine_ls_R_factor_gt           0.0256
_refine_ls_wR_factor_ref         0.0600
_refine_ls_wR_factor_gt          0.0581
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_restrained_S_all      1.077
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
C1 C 0.27355(15) 0.12857(16) 0.76666(14) 0.0291(5) Uani 1 1 d . . . . .
H1 H 0.255992 0.139746 0.812352 0.035 Uiso 1 1 calc R U . . .
C2 C 0.24342(17) 0.06346(18) 0.73315(16) 0.0358(6) Uani 1 1 d . . . . .
H2 H 0.205905 0.030420 0.755500 0.043 Uiso 1 1 calc R U . . .
C3 C 0.26833(18) 0.04672(17) 0.66671(16) 0.0358(6) Uani 1 1 d . . . . .
H3 H 0.248275 0.002151 0.642534 0.043 Uiso 1 1 calc R U . . .
C4 C 0.32282(18) 0.09596(17) 0.63623(14) 0.0345(6) Uani 1 1 d . . . . .
H4 H 0.341189 0.085509 0.590647 0.041 Uiso 1 1 calc R U . . .
C5 C 0.35072(16) 0.16081(15) 0.67234(13) 0.0281(5) Uani 1 1 d . . . . .
H5 H 0.387794 0.194905 0.650653 0.034 Uiso 1 1 calc R U . . .
C6 C 0.46775(14) 0.40152(14) 0.83037(11) 0.0226(4) Uani 1 1 d . . . . .
C7 C 0.47700(13) 0.42748(14) 0.75785(11) 0.0208(4) Uani 1 1 d . . . . .
C8 C 0.44506(13) 0.38447(14) 0.70131(11) 0.0212(4) Uani 1 1 d . . . . .
C9 C 0.45668(14) 0.41866(14) 0.63470(11) 0.0227(4) Uani 1 1 d . . . . .
C10 C 0.49877(14) 0.48738(15) 0.62428(12) 0.0250(4) Uani 1 1 d . . . . .
H10 H 0.505844 0.507749 0.578856 0.030 Uiso 1 1 calc R U . . .
C11 C 0.53085(15) 0.52663(15) 0.68125(12) 0.0253(4) Uani 1 1 d . . . . .
C12 C 0.51998(14) 0.49739(14) 0.74681(12) 0.0232(4) Uani 1 1 d . . . . .
H12 H 0.541784 0.524754 0.785278 0.028 Uiso 1 1 calc R U . . .
O1 O 0.50007(11) 0.44237(10) 0.87772(9) 0.0262(3) Uani 1 1 d . . . . .
O2 O 0.42880(12) 0.34030(11) 0.84631(9) 0.0297(4) Uani 1 1 d . . . . .
O3 O 0.40707(11) 0.31745(11) 0.70634(8) 0.0257(3) Uani 1 1 d . . . . .
Cu1 Cu 0.37024(2) 0.26987(2) 0.78876(2) 0.02173(6) Uani 1 1 d . . . . .
I1 I 0.59614(2) 0.63040(2) 0.66738(2) 0.03958(6) Uani 1 1 d . . . . .
I2 I 0.40731(2) 0.36146(2) 0.54901(2) 0.03582(5) Uani 1 1 d . . . . .
N1 N 0.32688(12) 0.17699(12) 0.73729(10) 0.0239(4) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
C1 N1 1.345(3) . ?
C1 C2 1.376(4) . ?
C1 H1 0.9500 . ?
C2 C3 1.380(4) . ?
C2 H2 0.9500 . ?
C3 C4 1.376(4) . ?
C3 H3 0.9500 . ?
C4 C5 1.384(4) . ?
C4 H4 0.9500 . ?
C5 N1 1.346(3) . ?
C5 H5 0.9500 . ?
C6 O2 1.266(3) . ?
C6 O1 1.270(3) . ?
C6 C7 1.476(3) . ?
C7 C12 1.405(3) . ?
C7 C8 1.419(3) . ?
C8 O3 1.308(3) . ?
C8 C9 1.424(3) . ?
C9 C10 1.379(3) . ?
C9 I2 2.091(2) . ?
C10 C11 1.395(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.372(3) . ?
C11 I1 2.093(2) . ?
C12 H12 0.9500 . ?
O1 Cu1 1.9586(17) 11_667 ?
O2 Cu1 1.9076(18) . ?
O3 Cu1 1.8896(17) . ?
Cu1 N1 2.000(2) . ?

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
N1 C1 C2 122.6(3) . . ?
N1 C1 H1 118.7 . . ?
C2 C1 H1 118.7 . . ?
C1 C2 C3 119.2(3) . . ?
C1 C2 H2 120.4 . . ?
C3 C2 H2 120.4 . . ?
C4 C3 C2 118.6(3) . . ?
C4 C3 H3 120.7 . . ?
C2 C3 H3 120.7 . . ?
C3 C4 C5 119.6(3) . . ?
C3 C4 H4 120.2 . . ?
C5 C4 H4 120.2 . . ?
N1 C5 C4 121.9(3) . . ?
N1 C5 H5 119.0 . . ?
C4 C5 H5 119.0 . . ?
O2 C6 O1 119.7(2) . . ?
O2 C6 C7 122.0(2) . . ?
O1 C6 C7 118.4(2) . . ?
C12 C7 C8 120.8(2) . . ?
C12 C7 C6 116.7(2) . . ?
C8 C7 C6 122.4(2) . . ?
O3 C8 C7 125.1(2) . . ?
O3 C8 C9 119.2(2) . . ?
C7 C8 C9 115.7(2) . . ?
C10 C9 C8 123.1(2) . . ?
C10 C9 I2 118.80(16) . . ?
C8 C9 I2 118.11(17) . . ?
C9 C10 C11 119.2(2) . . ?
C9 C10 H10 120.4 . . ?
C11 C10 H10 120.4 . . ?
C12 C11 C10 120.2(2) . . ?
C12 C11 I1 119.47(18) . . ?
C10 C11 I1 120.30(17) . . ?
C11 C12 C7 120.9(2) . . ?
C11 C12 H12 119.6 . . ?
C7 C12 H12 119.6 . . ?
C6 O1 Cu1 111.82(15) . 11_667 ?
C6 O2 Cu1 129.83(15) . . ?
C8 O3 Cu1 126.48(15) . . ?
O3 Cu1 O2 93.02(8) . . ?
O3 Cu1 O1 160.90(8) . 16_657 ?
O2 Cu1 O1 84.76(8) . 16_657 ?
O3 Cu1 N1 92.16(8) . . ?
O2 Cu1 N1 166.33(8) . . ?
O1 Cu1 N1 94.36(8) 16_657 . ?
C1 N1 C5 118.1(2) . . ?
C1 N1 Cu1 121.07(17) . . ?
C5 N1 Cu1 120.87(18) . . ?

_refine_diff_density_max         2.143
_refine_diff_density_min         -1.363
_refine_diff_density_rms         0.098

_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  'Incoatec HELIOS multilayer mirrors'
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_detector                 PIXEL
_diffrn_detector_type            'Bruker PHOTON III area detector'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_BM545_a
_database_code_depnum_ccdc_archive 'CCDC 2194790'
loop_
_audit_author_name
_audit_author_address
'Pavel Abramov'
;Nikolaev Institute of Inorganic Chemistry SB RAS
Russia
;
_audit_update_record             
;
2022-08-04 deposited with the CCDC.	2022-11-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C15 H12 Cu I2 N2 O3'
_chemical_formula_weight         585.61

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'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_H-M_alt        'P 21 21 21'
_space_group_name_Hall           'P 2ac 2ab'

_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'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'

_cell_length_a                   5.2711(7)
_cell_length_b                   14.3697(17)
_cell_length_c                   23.766(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     1800.1(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    2044
_cell_measurement_theta_min      2.8350
_cell_measurement_theta_max      20.3969

_exptl_crystal_description       needle
_exptl_crystal_colour            green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.161
_exptl_crystal_F_000             1100
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.114
_exptl_crystal_size_mid          0.083
_exptl_crystal_size_min          0.082
_exptl_absorpt_coefficient_mu    4.657
_shelx_estimated_absorpt_T_min   0.619
_shelx_estimated_absorpt_T_max   0.701
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5818
_exptl_absorpt_correction_T_max  0.7451
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec IuS3.0 microfocus X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 7.41
_diffrn_reflns_number            14513
_diffrn_reflns_av_unetI/netI     0.0916
_diffrn_reflns_av_R_equivalents  0.1017
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       5
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         2.224
_diffrn_reflns_theta_max         24.416
_diffrn_reflns_theta_full        24.416
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measured_fraction_theta_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.965
_diffrn_reflns_point_group_measured_fraction_full 0.965
_reflns_number_total             2850
_reflns_number_gt                2327
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.663
_reflns_Friedel_fraction_max     0.946
_reflns_Friedel_fraction_full    0.947

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'APEX3 (Bruker-AXS, 2016)'
_computing_cell_refinement       'SAINT (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT (Bruker-AXS, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     'w=1/[σ²(Fo²)] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 780 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.02(5)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         2850
_refine_ls_number_parameters     208
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0595
_refine_ls_R_factor_gt           0.0413
_refine_ls_wR_factor_ref         0.0878
_refine_ls_wR_factor_gt          0.0816
_refine_ls_goodness_of_fit_ref   0.952
_refine_ls_restrained_S_all      0.952
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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 0.58773(17) 0.71393(6) 0.26442(4) 0.0373(3) Uani 1 1 d . . . . .
C1 C 0.727(3) 0.9051(12) 0.3865(6) 0.043(4) Uani 1 1 d . . . . .
H1 H 0.745372 0.844742 0.370752 0.052 Uiso 1 1 calc R U . . .
N1 N 0.538(2) 0.9215(8) 0.4245(5) 0.035(3) Uani 1 1 d . . . . .
O1 O 0.3347(17) 0.7634(6) 0.3784(3) 0.034(2) Uani 1 1 d . . . . .
Cu1 Cu 0.2990(3) 0.82235(11) 0.44883(6) 0.0333(4) Uani 1 1 d . . . . .
I2 I -0.17444(19) 0.40268(6) 0.28551(4) 0.0424(3) Uani 1 1 d . . . . .
C2 C -0.055(3) 0.6670(9) 0.4479(5) 0.028(3) Uani 1 1 d . . . . .
O2 O 0.0334(17) 0.7406(6) 0.4716(3) 0.036(2) Uani 1 1 d . . . . .
N2 N 0.735(3) 0.3293(9) 0.4731(6) 0.061(4) Uani 1 1 d . . . . .
O3 O -0.2147(18) 0.6196(6) 0.4746(3) 0.031(2) Uani 1 1 d . . . . .
C3 C 0.033(3) 0.6373(9) 0.3912(5) 0.027(3) Uani 1 1 d . . . . .
C9 C 0.891(3) 0.9750(11) 0.3706(6) 0.046(4) Uani 1 1 d . . . . .
H9 H 1.024526 0.960851 0.345156 0.055 Uiso 1 1 calc R U . . .
C8 C -0.082(3) 0.5568(9) 0.3685(5) 0.032(3) Uani 1 1 d . . . . .
H8 H -0.215709 0.526095 0.387983 0.038 Uiso 1 1 calc R U . . .
C7 C 0.002(2) 0.5245(9) 0.3183(5) 0.030(3) Uani 1 1 d . . . . .
C6 C 0.198(3) 0.5660(8) 0.2887(5) 0.032(3) Uani 1 1 d . . . . .
H6 H 0.258641 0.539688 0.254601 0.038 Uiso 1 1 calc R U . . .
C5 C 0.304(3) 0.6472(9) 0.3101(5) 0.031(3) Uani 1 1 d . . . . .
C4 C 0.226(3) 0.6856(9) 0.3613(5) 0.032(3) Uani 1 1 d . . . . .
C10 C 0.867(3) 1.0634(10) 0.3901(6) 0.042(4) Uani 1 1 d . . . . .
C11 C 1.033(3) 1.1418(12) 0.3704(6) 0.059(5) Uani 1 1 d . . . . .
H11A H 1.181421 1.116466 0.350765 0.088 Uiso 1 1 calc . U . . .
H11B H 1.089483 1.178419 0.402874 0.088 Uiso 1 1 calc . U . . .
H11C H 0.937141 1.181825 0.344664 0.088 Uiso 1 1 calc . U . . .
C12 C 0.675(3) 1.0799(9) 0.4267(6) 0.047(4) Uani 1 1 d . . . . .
H12 H 0.649125 1.141493 0.440012 0.056 Uiso 1 1 calc R U . . .
C13 C 0.517(3) 1.0094(10) 0.4452(6) 0.041(4) Uani 1 1 d . . . . .
H13 H 0.391185 1.022709 0.472773 0.049 Uiso 1 1 calc R U . . .
C14 C 0.563(3) 0.3543(12) 0.4512(7) 0.051(4) Uani 1 1 d . . . . .
C15 C 0.339(3) 0.3918(17) 0.4220(9) 0.089(7) Uani 1 1 d . . . . .
H15A H 0.316061 0.457226 0.432471 0.134 Uiso 1 1 calc . U . . .
H15B H 0.188775 0.356120 0.432897 0.134 Uiso 1 1 calc . U . . .
H15C H 0.364483 0.387096 0.381275 0.134 Uiso 1 1 calc . U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 C5 2.083(13) . ?
C1 N1 1.365(17) . ?
C1 C9 1.38(2) . ?
C1 H1 0.9500 . ?
N1 C13 1.360(18) . ?
N1 Cu1 1.988(11) . ?
O1 C4 1.322(14) . ?
O1 Cu1 1.885(8) . ?
Cu1 O2 1.906(9) . ?
Cu1 O3 2.004(8) 4_566 ?
Cu1 O2 2.433(9) 4_566 ?
I2 C7 2.131(13) . ?
C2 O3 1.253(16) . ?
C2 O2 1.285(15) . ?
C2 C3 1.491(17) . ?
N2 C14 1.107(18) . ?
C3 C8 1.415(18) . ?
C3 C4 1.418(18) . ?
C9 C10 1.359(19) . ?
C9 H9 0.9500 . ?
C8 C7 1.356(18) . ?
C8 H8 0.9500 . ?
C7 C6 1.383(17) . ?
C6 C5 1.390(17) . ?
C6 H6 0.9500 . ?
C5 C4 1.397(18) . ?
C10 C12 1.35(2) . ?
C10 C11 1.50(2) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.39(2) . ?
C12 H12 0.9500 . ?
C13 H13 0.9500 . ?
C14 C15 1.47(3) . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?

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
N1 C1 C9 120.9(14) . . ?
N1 C1 H1 119.5 . . ?
C9 C1 H1 119.5 . . ?
C1 N1 C13 117.4(13) . . ?
C1 N1 Cu1 122.1(11) . . ?
C13 N1 Cu1 120.5(10) . . ?
C4 O1 Cu1 127.6(8) . . ?
O1 Cu1 O2 92.8(4) . . ?
O1 Cu1 N1 90.0(4) . . ?
O2 Cu1 N1 171.9(4) . . ?
O1 Cu1 O3 175.7(4) . 4_566 ?
O2 Cu1 O3 88.4(4) . 4_566 ?
N1 Cu1 O3 89.3(4) . 4_566 ?
O1 Cu1 O2 118.2(4) . 4_566 ?
O2 Cu1 O2 85.60(16) . 4_566 ?
N1 Cu1 O2 99.8(4) . 4_566 ?
O3 Cu1 O2 57.8(3) 4_566 4_566 ?
O3 C2 O2 118.0(12) . . ?
O3 C2 C3 120.8(12) . . ?
O2 C2 C3 121.2(14) . . ?
C2 O2 Cu1 130.5(9) . . ?
C2 O2 Cu1 81.4(8) . 4_466 ?
Cu1 O2 Cu1 145.4(5) . 4_466 ?
C2 O3 Cu1 102.0(8) . 4_466 ?
C8 C3 C4 121.2(11) . . ?
C8 C3 C2 116.3(12) . . ?
C4 C3 C2 122.5(12) . . ?
C10 C9 C1 122.1(15) . . ?
C10 C9 H9 119.0 . . ?
C1 C9 H9 119.0 . . ?
C7 C8 C3 118.2(13) . . ?
C7 C8 H8 120.9 . . ?
C3 C8 H8 120.9 . . ?
C8 C7 C6 123.1(12) . . ?
C8 C7 I2 117.3(10) . . ?
C6 C7 I2 119.6(10) . . ?
C7 C6 C5 118.3(12) . . ?
C7 C6 H6 120.8 . . ?
C5 C6 H6 120.8 . . ?
C4 C5 C6 122.2(13) . . ?
C4 C5 I1 118.9(10) . . ?
C6 C5 I1 118.9(10) . . ?
O1 C4 C5 118.3(12) . . ?
O1 C4 C3 124.8(11) . . ?
C5 C4 C3 116.9(11) . . ?
C12 C10 C9 116.8(15) . . ?
C12 C10 C11 120.2(14) . . ?
C9 C10 C11 122.9(15) . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 C13 121.8(14) . . ?
C10 C12 H12 119.1 . . ?
C13 C12 H12 119.1 . . ?
N1 C13 C12 120.9(13) . . ?
N1 C13 H13 119.5 . . ?
C12 C13 H13 119.5 . . ?
N2 C14 C15 177.3(19) . . ?
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 . . ?

_refine_diff_density_max         0.554
_refine_diff_density_min         -0.573
_refine_diff_density_rms         0.130

_diffrn_radiation_monochromator  'Incoatec HELIOS multilayer mirrors'
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_detector                 PIXEL

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_BM358_a
_database_code_depnum_ccdc_archive 'CCDC 2194782'
loop_
_audit_author_name
_audit_author_address
'Pavel Abramov'
;Nikolaev Institute of Inorganic Chemistry SB RAS
Russia
;
_audit_update_record             
;
2022-08-04 deposited with the CCDC.	2022-11-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C21 H21 Cl Cu I2 N2 O3'
_chemical_formula_weight         702.19

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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'
'-x, -y, -z'

_cell_length_a                   9.3176(3)
_cell_length_b                   11.6974(4)
_cell_length_c                   11.8686(4)
_cell_angle_alpha                73.151(3)
_cell_angle_beta                 71.895(3)
_cell_angle_gamma                89.946(3)
_cell_volume                     1171.09(7)
_cell_formula_units_Z            2
_cell_measurement_temperature    142(2)
_cell_measurement_reflns_used    3926
_cell_measurement_theta_min      3.3980
_cell_measurement_theta_max      28.5260

_exptl_crystal_description       prism
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.991
_exptl_crystal_F_000             674
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    3.708
_shelx_estimated_absorpt_T_min   0.319
_shelx_estimated_absorpt_T_max   0.524
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.84318
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.41 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      142(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'sealed X-ray tube'
_diffrn_measurement_device_type  'New Xcalibur, AtlasS2'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean 10.6168
_diffrn_reflns_number            10249
_diffrn_reflns_av_unetI/netI     0.0552
_diffrn_reflns_av_R_equivalents  0.0337
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -11
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       14
_diffrn_reflns_theta_min         1.895
_diffrn_reflns_theta_max         29.031
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.830
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.830
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.830
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             5184
_reflns_number_gt                4267
_reflns_threshold_expression     >2σ(I)
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.41 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXS-2014 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2014 (Sheldrick, 2014)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB-2014 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0244P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5184
_refine_ls_number_parameters     272
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0465
_refine_ls_R_factor_gt           0.0348
_refine_ls_wR_factor_ref         0.0723
_refine_ls_wR_factor_gt          0.0672
_refine_ls_goodness_of_fit_ref   1.009
_refine_ls_restrained_S_all      1.009
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
C1 C 0.1770(4) -0.0142(3) 0.6196(3) 0.0208(8) Uani 1 1 d . . . . .
C2 C 0.0250(4) -0.0229(3) 0.6924(3) 0.0222(8) Uani 1 1 d . . . . .
H2 H -0.015280 -0.087160 0.767357 0.027 Uiso 1 1 calc R U . . .
C3 C -0.0653(4) 0.0621(3) 0.6547(3) 0.0207(8) Uani 1 1 d . . . . .
C4 C -0.0090(4) 0.1583(3) 0.5462(3) 0.0195(8) Uani 1 1 d . . . . .
C5 C 0.1422(4) 0.1643(3) 0.4716(3) 0.0181(8) Uani 1 1 d . . . . .
C6 C 0.2338(4) 0.0773(3) 0.5085(3) 0.0187(8) Uani 1 1 d . . . . .
H6 H 0.335897 0.080724 0.457348 0.022 Uiso 1 1 calc R U . . .
C7 C 0.2047(4) 0.2668(3) 0.3533(3) 0.0223(8) Uani 1 1 d . . . . .
C8 C 0.5937(4) 0.4754(3) 0.2489(3) 0.0236(9) Uani 1 1 d . . . . .
H8 H 0.646642 0.417297 0.214915 0.028 Uiso 1 1 calc R U . . .
C9 C 0.6589(4) 0.5304(3) 0.3142(3) 0.0248(9) Uani 1 1 d . . . . .
C10 C 0.8091(4) 0.4986(4) 0.3266(4) 0.0332(10) Uani 1 1 d . . . . .
H10A H 0.881885 0.570361 0.287707 0.050 Uiso 1 1 calc R U . . .
H10B H 0.845047 0.437656 0.285300 0.050 Uiso 1 1 calc R U . . .
H10C H 0.799153 0.466752 0.414956 0.050 Uiso 1 1 calc R U . . .
C11 C 0.6404(5) 0.6789(4) 0.4353(4) 0.0360(11) Uani 1 1 d . . . . .
H11A H 0.567774 0.732703 0.465384 0.054 Uiso 1 1 calc R U . . .
H11B H 0.736338 0.725883 0.379730 0.054 Uiso 1 1 calc R U . . .
H11C H 0.658111 0.620035 0.506170 0.054 Uiso 1 1 calc R U . . .
C12 C 0.5770(5) 0.6144(3) 0.3650(3) 0.0253(9) Uani 1 1 d . . . . .
C13 C 0.4385(5) 0.6371(3) 0.3507(3) 0.0267(9) Uani 1 1 d . . . . .
H13 H 0.380315 0.691896 0.386799 0.032 Uiso 1 1 calc R U . . .
C14 C 0.3839(5) 0.5799(3) 0.2832(3) 0.0266(9) Uani 1 1 d . . . . .
H14 H 0.288480 0.597491 0.272585 0.032 Uiso 1 1 calc R U . . .
C15 C 0.1170(4) 0.3710(3) 0.0652(3) 0.0241(8) Uani 1 1 d . . . . .
H15 H 0.077415 0.429476 0.104644 0.029 Uiso 1 1 calc R U . . .
C16 C 0.0283(4) 0.3204(3) 0.0145(3) 0.0288(9) Uani 1 1 d . . . . .
H16 H -0.070580 0.344105 0.019950 0.035 Uiso 1 1 calc R U . . .
C17 C 0.0830(4) 0.2358(3) -0.0438(3) 0.0270(9) Uani 1 1 d . . . . .
C18 C -0.0140(5) 0.1829(4) -0.1011(4) 0.0433(12) Uani 1 1 d . . . . .
H18A H -0.118047 0.204158 -0.072727 0.065 Uiso 1 1 calc R U . . .
H18B H -0.014100 0.095374 -0.075725 0.065 Uiso 1 1 calc R U . . .
H18C H 0.027376 0.214939 -0.192024 0.065 Uiso 1 1 calc R U . . .
C19 C 0.2971(5) 0.1103(4) -0.1081(4) 0.0359(11) Uani 1 1 d . . . . .
H19A H 0.226772 0.037241 -0.074524 0.054 Uiso 1 1 calc R U . . .
H19B H 0.391793 0.091720 -0.090128 0.054 Uiso 1 1 calc R U . . .
H19C H 0.318673 0.141554 -0.198293 0.054 Uiso 1 1 calc R U . . .
C20 C 0.2274(4) 0.2021(3) -0.0492(3) 0.0258(9) Uani 1 1 d . . . . .
C21 C 0.3094(4) 0.2578(3) 0.0052(3) 0.0243(9) Uani 1 1 d . . . . .
H21 H 0.408100 0.235230 0.002402 0.029 Uiso 1 1 calc R U . . .
N1 N 0.4604(3) 0.5010(3) 0.2324(2) 0.0206(7) Uani 1 1 d . . . . .
N2 N 0.2564(3) 0.3405(3) 0.0606(3) 0.0213(7) Uani 1 1 d . . . . .
O1 O 0.3382(3) 0.2659(2) 0.2826(2) 0.0215(6) Uani 1 1 d . . . . .
O2 O 0.1226(3) 0.3501(2) 0.3308(2) 0.0280(6) Uani 1 1 d . . . . .
O3 O -0.1004(3) 0.2429(2) 0.5164(2) 0.0284(6) Uani 1 1 d . . . . .
H3 H -0.050329 0.298386 0.452891 0.043 Uiso 1 1 calc R U . . .
Cu1 Cu 0.37256(5) 0.41925(4) 0.13940(4) 0.01943(11) Uani 1 1 d . . . . .
I1 I 0.32051(3) -0.13645(2) 0.68293(2) 0.03353(9) Uani 1 1 d . . . . .
I2 I -0.29424(3) 0.04938(2) 0.76108(2) 0.03001(9) Uani 1 1 d . . . . .
Cl1 Cl 0.35898(10) 0.60749(8) 0.00657(8) 0.0216(2) Uani 1 1 d . . . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
C1 C6 1.383(5) . ?
C1 C2 1.397(5) . ?
C1 I1 2.097(4) . ?
C2 C3 1.368(5) . ?
C2 H2 0.9500 . ?
C3 C4 1.393(5) . ?
C3 I2 2.094(3) . ?
C4 O3 1.346(4) . ?
C4 C5 1.401(5) . ?
C5 C6 1.389(5) . ?
C5 C7 1.505(5) . ?
C6 H6 0.9500 . ?
C7 O2 1.257(5) . ?
C7 O1 1.268(4) . ?
C8 N1 1.337(5) . ?
C8 C9 1.402(5) . ?
C8 H8 0.9500 . ?
C9 C12 1.403(5) . ?
C9 C10 1.488(6) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.512(5) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 C13 1.369(5) . ?
C13 C14 1.383(5) . ?
C13 H13 0.9500 . ?
C14 N1 1.334(5) . ?
C14 H14 0.9500 . ?
C15 N2 1.335(5) . ?
C15 C16 1.382(5) . ?
C15 H15 0.9500 . ?
C16 C17 1.376(6) . ?
C16 H16 0.9500 . ?
C17 C20 1.390(6) . ?
C17 C18 1.513(5) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 C20 1.488(5) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.406(5) . ?
C21 N2 1.334(5) . ?
C21 H21 0.9500 . ?
N1 Cu1 1.994(3) . ?
N2 Cu1 2.006(3) . ?
O1 Cu1 2.026(2) . ?
O3 H3 0.8400 . ?
Cu1 Cl1 2.3368(10) . ?
Cu1 Cl1 2.6411(10) 2_665 ?

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
C6 C1 C2 120.1(3) . . ?
C6 C1 I1 120.2(3) . . ?
C2 C1 I1 119.7(3) . . ?
C3 C2 C1 119.3(3) . . ?
C3 C2 H2 120.3 . . ?
C1 C2 H2 120.3 . . ?
C2 C3 C4 121.7(3) . . ?
C2 C3 I2 119.9(2) . . ?
C4 C3 I2 118.4(3) . . ?
O3 C4 C3 119.4(3) . . ?
O3 C4 C5 121.9(3) . . ?
C3 C4 C5 118.7(4) . . ?
C6 C5 C4 119.9(3) . . ?
C6 C5 C7 120.6(3) . . ?
C4 C5 C7 119.5(3) . . ?
C1 C6 C5 120.3(3) . . ?
C1 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
O2 C7 O1 123.3(3) . . ?
O2 C7 C5 118.2(3) . . ?
O1 C7 C5 118.5(4) . . ?
N1 C8 C9 123.0(4) . . ?
N1 C8 H8 118.5 . . ?
C9 C8 H8 118.5 . . ?
C8 C9 C12 117.2(4) . . ?
C8 C9 C10 119.7(4) . . ?
C12 C9 C10 123.1(3) . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 H11A 109.5 . . ?
C12 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C12 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C13 C12 C9 119.3(3) . . ?
C13 C12 C11 120.3(4) . . ?
C9 C12 C11 120.5(4) . . ?
C12 C13 C14 119.6(4) . . ?
C12 C13 H13 120.2 . . ?
C14 C13 H13 120.2 . . ?
N1 C14 C13 122.3(4) . . ?
N1 C14 H14 118.8 . . ?
C13 C14 H14 118.8 . . ?
N2 C15 C16 122.4(4) . . ?
N2 C15 H15 118.8 . . ?
C16 C15 H15 118.8 . . ?
C17 C16 C15 120.1(4) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C16 C17 C20 118.6(3) . . ?
C16 C17 C18 119.6(4) . . ?
C20 C17 C18 121.7(4) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 C21 117.4(4) . . ?
C17 C20 C19 123.3(3) . . ?
C21 C20 C19 119.3(4) . . ?
N2 C21 C20 123.7(4) . . ?
N2 C21 H21 118.1 . . ?
C20 C21 H21 118.1 . . ?
C14 N1 C8 118.6(3) . . ?
C14 N1 Cu1 120.1(3) . . ?
C8 N1 Cu1 121.3(3) . . ?
C21 N2 C15 117.8(3) . . ?
C21 N2 Cu1 123.8(3) . . ?
C15 N2 Cu1 118.5(3) . . ?
C7 O1 Cu1 104.3(2) . . ?
C4 O3 H3 109.5 . . ?
N1 Cu1 N2 172.16(13) . . ?
N1 Cu1 O1 88.35(10) . . ?
N2 Cu1 O1 90.48(10) . . ?
N1 Cu1 Cl1 88.95(9) . . ?
N2 Cu1 Cl1 90.33(9) . . ?
O1 Cu1 Cl1 166.06(8) . . ?
N1 Cu1 Cl1 93.52(9) . 2_665 ?
N2 Cu1 Cl1 94.31(9) . 2_665 ?
O1 Cu1 Cl1 100.20(8) . 2_665 ?
Cl1 Cu1 Cl1 93.61(3) . 2_665 ?
Cu1 Cl1 Cu1 86.39(3) . 2_665 ?

_refine_diff_density_max         1.049
_refine_diff_density_min         -1.148
_refine_diff_density_rms         0.128

_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_detector                 'CCD plate'
_diffrn_detector_type            AtlasS2
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_BM438-1_a
_database_code_depnum_ccdc_archive 'CCDC 2194788'
loop_
_audit_author_name
_audit_author_address
'Pavel Abramov'
;Nikolaev Institute of Inorganic Chemistry SB RAS
Russia
;
_audit_update_record             
;
2022-08-04 deposited with the CCDC.	2022-11-22 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C56 H44 Cu4 I8 N4 O12'
_chemical_formula_weight         2234.31

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'

_space_group_crystal_system      tetragonal
_space_group_IT_number           88
_space_group_name_H-M_alt        'I 41/a'
_space_group_name_Hall           '-I 4ad'

_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'
'-x+1/2, -y, z+1/2'
'-y+3/4, x+1/4, z+1/4'
'y+3/4, -x+3/4, z+3/4'
'x+1/2, y+1/2, z+1/2'
'-x+1, -y+1/2, z+1'
'-y+5/4, x+3/4, z+3/4'
'y+5/4, -x+5/4, z+5/4'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'y-3/4, -x-1/4, -z-1/4'
'-y-3/4, x-3/4, -z-3/4'
'-x+1/2, -y+1/2, -z+1/2'
'x, y+1/2, -z'
'y-1/4, -x+1/4, -z+1/4'
'-y-1/4, x-1/4, -z-1/4'

_cell_length_a                   17.7012(4)
_cell_length_b                   17.7012(4)
_cell_length_c                   20.5023(8)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6424.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9836
_cell_measurement_theta_min      2.5682
_cell_measurement_theta_max      29.2770

_exptl_crystal_description       plate
_exptl_crystal_colour            grass-green
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    2.310
_exptl_crystal_F_000             4176
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.020
_exptl_absorpt_coefficient_mu    5.212
_shelx_estimated_absorpt_T_min   0.489
_shelx_estimated_absorpt_T_max   0.903
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.5680
_exptl_absorpt_correction_T_max  0.7459
_exptl_absorpt_process_details   
;
 SADABS 2016/2: Krause, L., Herbst-Irmer, R., Sheldrick G.M. & Stalke D.,
 J. Appl. Cryst. 48 (2015) 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'Incoatec IuS3.0 microfocus X-ray tube'
_diffrn_measurement_device_type  'Bruker D8 Venture diffractometer'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_detector_area_resol_mean 7.41
_diffrn_reflns_number            33846
_diffrn_reflns_av_unetI/netI     0.0194
_diffrn_reflns_av_R_equivalents  0.0309
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.520
_diffrn_reflns_theta_max         29.578
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             4515
_reflns_number_gt                3719
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_computing_data_collection       'APEX3 (Bruker-AXS, 2016)'
_computing_cell_refinement       'SAINT (Bruker-AXS, 2016)'
_computing_data_reduction        'SAINT (Bruker-AXS, 2016)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0223P)²+58.3205P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4515
_refine_ls_number_parameters     190
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0477
_refine_ls_R_factor_gt           0.0345
_refine_ls_wR_factor_ref         0.0890
_refine_ls_wR_factor_gt          0.0813
_refine_ls_goodness_of_fit_ref   1.178
_refine_ls_restrained_S_all      1.178
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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 0.58027(2) 0.63192(2) 0.42794(2) 0.04008(10) Uani 1 1 d . . . . .
C1 C 0.5308(2) 0.5960(2) 0.1626(2) 0.0255(8) Uani 1 1 d . . . . .
N1 N 0.6601(2) 0.8061(2) 0.26042(18) 0.0269(7) Uani 1 1 d . . . . .
O1 O 0.58544(18) 0.67290(17) 0.28161(14) 0.0286(6) Uani 1 1 d . . . . .
Cu1 Cu 0.62321(3) 0.72094(3) 0.20604(2) 0.02500(12) Uani 1 1 d . . . . .
I2 I 0.44111(2) 0.35377(2) 0.30780(2) 0.04114(10) Uani 1 1 d . . . . .
C2 C 0.5287(2) 0.5645(2) 0.2296(2) 0.0246(8) Uani 1 1 d . . . . .
O2 O 0.56758(18) 0.65607(18) 0.14905(15) 0.0316(7) Uani 1 1 d . . . . .
O3 O 0.49512(18) 0.56189(17) 0.11818(15) 0.0301(6) Uani 1 1 d . . . . .
C3 C 0.5556(2) 0.6055(2) 0.2841(2) 0.0229(7) Uani 1 1 d . . . . .
C4 C 0.5472(2) 0.5698(2) 0.3456(2) 0.0252(8) Uani 1 1 d . . . . .
C6 C 0.4896(2) 0.4613(2) 0.2985(2) 0.0263(8) Uani 1 1 d . . . . .
C5 C 0.5158(2) 0.4992(2) 0.3530(2) 0.0264(8) Uani 1 1 d . . . . .
H5 H 0.512242 0.476838 0.395032 0.032 Uiso 1 1 calc R U . . .
C8 C 0.7214(2) 0.8461(2) 0.2451(2) 0.0284(8) Uani 1 1 d . . . . .
H8 H 0.748218 0.833749 0.206443 0.034 Uiso 1 1 calc R U . . .
C7 C 0.4952(2) 0.4932(2) 0.2371(2) 0.0263(8) Uani 1 1 d . . . . .
H7 H 0.476392 0.466909 0.200151 0.032 Uiso 1 1 calc R U . . .
C9 C 0.7473(3) 0.9048(3) 0.2832(2) 0.0322(9) Uani 1 1 d . . . . .
H9 H 0.791806 0.931143 0.270929 0.039 Uiso 1 1 calc R U . . .
C10 C 0.7087(3) 0.9255(3) 0.3392(2) 0.0350(10) Uani 1 1 d . . . . .
C11 C 0.7357(4) 0.9921(4) 0.3790(3) 0.0521(15) Uani 1 1 d . . . . .
H11A H 0.785679 0.979254 0.397572 0.062 Uiso 1 1 calc R U . . .
H11B H 0.743134 1.035351 0.349042 0.062 Uiso 1 1 calc R U . . .
C12 C 0.6858(4) 1.0174(3) 0.4334(3) 0.0492(14) Uani 1 1 d . . . . .
H12A H 0.635324 1.028747 0.416295 0.074 Uiso 1 1 calc . U . . .
H12B H 0.707072 1.062869 0.453545 0.074 Uiso 1 1 calc . U . . .
H12C H 0.682084 0.977213 0.466127 0.074 Uiso 1 1 calc . U . . .
C13 C 0.6452(3) 0.8832(3) 0.3554(2) 0.0319(9) Uani 1 1 d . . . . .
H13 H 0.617199 0.894896 0.393637 0.038 Uiso 1 1 calc R U . . .
C14 C 0.6231(2) 0.8242(2) 0.3160(2) 0.0286(9) Uani 1 1 d . . . . .
H14 H 0.580185 0.795237 0.328225 0.034 Uiso 1 1 calc R U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 C4 2.099(4) . ?
C1 O3 1.262(5) . ?
C1 O2 1.277(5) . ?
C1 C2 1.482(6) . ?
N1 C8 1.334(6) . ?
N1 C14 1.353(6) . ?
N1 Cu1 1.985(4) . ?
O1 C3 1.307(5) . ?
O1 Cu1 1.890(3) . ?
Cu1 O2 1.911(3) . ?
Cu1 O3 1.954(3) 12_766 ?
I2 C6 2.097(4) . ?
C2 C7 1.403(6) . ?
C2 C3 1.415(6) . ?
C3 C4 1.417(6) . ?
C4 C5 1.376(6) . ?
C6 C7 1.382(6) . ?
C6 C5 1.385(6) . ?
C5 H5 0.9500 . ?
C8 C9 1.376(6) . ?
C8 H8 0.9500 . ?
C7 H7 0.9500 . ?
C9 C10 1.386(7) . ?
C9 H9 0.9500 . ?
C10 C13 1.390(7) . ?
C10 C11 1.512(7) . ?
C11 C12 1.492(8) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 C14 1.377(6) . ?
C13 H13 0.9500 . ?
C14 H14 0.9500 . ?

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
O3 C1 O2 119.8(4) . . ?
O3 C1 C2 118.4(4) . . ?
O2 C1 C2 121.8(4) . . ?
C8 N1 C14 117.8(4) . . ?
C8 N1 Cu1 122.6(3) . . ?
C14 N1 Cu1 119.6(3) . . ?
C3 O1 Cu1 125.9(3) . . ?
O1 Cu1 O2 92.78(13) . . ?
O1 Cu1 O3 160.92(14) . 12_766 ?
O2 Cu1 O3 87.62(14) . 12_766 ?
O1 Cu1 N1 89.85(14) . . ?
O2 Cu1 N1 165.67(15) . . ?
O3 Cu1 N1 94.47(14) 12_766 . ?
C7 C2 C3 121.0(4) . . ?
C7 C2 C1 116.8(4) . . ?
C3 C2 C1 122.1(4) . . ?
C1 O2 Cu1 129.0(3) . . ?
C1 O3 Cu1 113.0(3) . 15_565 ?
O1 C3 C2 125.0(4) . . ?
O1 C3 C4 118.9(4) . . ?
C2 C3 C4 116.1(4) . . ?
C5 C4 C3 123.1(4) . . ?
C5 C4 I1 119.9(3) . . ?
C3 C4 I1 117.0(3) . . ?
C7 C6 C5 120.9(4) . . ?
C7 C6 I2 118.9(3) . . ?
C5 C6 I2 120.2(3) . . ?
C4 C5 C6 119.0(4) . . ?
C4 C5 H5 120.5 . . ?
C6 C5 H5 120.5 . . ?
N1 C8 C9 122.6(4) . . ?
N1 C8 H8 118.7 . . ?
C9 C8 H8 118.7 . . ?
C6 C7 C2 119.9(4) . . ?
C6 C7 H7 120.1 . . ?
C2 C7 H7 120.1 . . ?
C8 C9 C10 120.3(4) . . ?
C8 C9 H9 119.8 . . ?
C10 C9 H9 119.8 . . ?
C9 C10 C13 117.0(4) . . ?
C9 C10 C11 119.8(5) . . ?
C13 C10 C11 123.1(5) . . ?
C12 C11 C10 116.8(5) . . ?
C12 C11 H11A 108.1 . . ?
C10 C11 H11A 108.1 . . ?
C12 C11 H11B 108.1 . . ?
C10 C11 H11B 108.1 . . ?
H11A C11 H11B 107.3 . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C14 C13 C10 119.8(4) . . ?
C14 C13 H13 120.1 . . ?
C10 C13 H13 120.1 . . ?
N1 C14 C13 122.5(4) . . ?
N1 C14 H14 118.8 . . ?
C13 C14 H14 118.8 . . ?

_refine_diff_density_max         1.740
_refine_diff_density_min         -0.881
_refine_diff_density_rms         0.134

_diffrn_radiation_monochromator  'Incoatec HELIOS multilayer mirrors'
_diffrn_measurement_device       'three-circle diffractometer'
_diffrn_detector_type            'Bruker PHOTON III area detector'
_diffrn_detector                 PIXEL
