# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# 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_anb38
_database_code_depnum_ccdc_archive 'CCDC 1960446'
loop_
_audit_author_name
_audit_author_address
'Denis Samsonenko'
;Nikolaev Institute of Inorganic Chemistry SB RAS
Russia
;
_audit_update_record             
;
2019-10-21 deposited with the CCDC.	2020-02-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H24 Cu2 I2 N6 P2'
_chemical_formula_weight         911.37

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'
P P 0.1023 0.0942 '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                   9.2965(3)
_cell_length_b                   11.2423(3)
_cell_length_c                   15.8411(5)
_cell_angle_alpha                90
_cell_angle_beta                 103.457(3)
_cell_angle_gamma                90
_cell_volume                     1610.16(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    3422
_cell_measurement_theta_min      3.85
_cell_measurement_theta_max      28.35

_exptl_crystal_description       stick
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.880
_exptl_crystal_F_000             880
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.04
_exptl_absorpt_coefficient_mu    3.368
_shelx_estimated_absorpt_T_min   0.688
_shelx_estimated_absorpt_T_max   0.877
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.97053
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?

_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
_diffrn_ambient_temperature      130(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            7269
_diffrn_reflns_av_unetI/netI     0.0343
_diffrn_reflns_av_R_equivalents  0.0206
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       7
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         3.391
_diffrn_reflns_theta_max         28.759
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.837
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.837
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.837
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             3509
_reflns_number_gt                3009
_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       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT-2018 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018 (Sheldrick, 2015)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB (Sheldrick, 2015)'

_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)+(0.0185P)²+0.5229P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         3509
_refine_ls_number_parameters     190
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0325
_refine_ls_R_factor_gt           0.0237
_refine_ls_wR_factor_ref         0.0481
_refine_ls_wR_factor_gt          0.0464
_refine_ls_goodness_of_fit_ref   1.022
_refine_ls_restrained_S_all      1.022
_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
Cu1 Cu 0.42379(3) 0.34344(3) 0.50008(2) 0.01288(8) Uani 1 1 d . . . . .
I1 I 0.31377(2) 0.12878(2) 0.49981(2) 0.01553(6) Uani 1 1 d . . . . .
P1 P 0.67844(7) 0.52935(6) 0.60109(4) 0.01212(14) Uani 1 1 d . . . . .
N1 N 0.4441(2) 0.39955(19) 0.62624(13) 0.0140(5) Uani 1 1 d . . . . .
C11 C 0.5521(3) 0.4744(2) 0.66603(16) 0.0129(5) Uani 1 1 d . . . . .
C12 C 0.5598(3) 0.5159(2) 0.74990(17) 0.0179(6) Uani 1 1 d . . . . .
H12 H 0.635986 0.569414 0.776534 0.021 Uiso 1 1 calc R U . . .
C13 C 0.4563(3) 0.4787(3) 0.79397(17) 0.0212(6) Uani 1 1 d . . . . .
H13 H 0.459078 0.507248 0.850765 0.025 Uiso 1 1 calc R U . . .
C14 C 0.3483(3) 0.3990(3) 0.75394(17) 0.0217(6) Uani 1 1 d . . . . .
H14 H 0.276870 0.370622 0.783317 0.026 Uiso 1 1 calc R U . . .
C15 C 0.3459(3) 0.3618(2) 0.67151(17) 0.0189(6) Uani 1 1 d . . . . .
H15 H 0.271818 0.306690 0.644680 0.023 Uiso 1 1 calc R U . . .
N2 N 0.6467(2) 0.32032(19) 0.51025(13) 0.0145(5) Uani 1 1 d . . . . .
C21 C 0.7487(3) 0.3968(2) 0.55514(16) 0.0125(5) Uani 1 1 d . . . . .
C22 C 0.8980(3) 0.3832(2) 0.55841(18) 0.0193(6) Uani 1 1 d . . . . .
H22 H 0.967941 0.437756 0.590434 0.023 Uiso 1 1 calc R U . . .
C23 C 0.9444(3) 0.2895(3) 0.51466(19) 0.0261(7) Uani 1 1 d . . . . .
H23 H 1.046188 0.280079 0.515202 0.031 Uiso 1 1 calc R U . . .
C24 C 0.8407(3) 0.2099(3) 0.47012(19) 0.0233(6) Uani 1 1 d . . . . .
H24 H 0.869954 0.144087 0.440384 0.028 Uiso 1 1 calc R U . . .
C25 C 0.6948(3) 0.2280(2) 0.46984(17) 0.0188(6) Uani 1 1 d . . . . .
H25 H 0.623954 0.172676 0.439658 0.023 Uiso 1 1 calc R U . . .
N3 N 0.8881(2) 0.4891(2) 0.75028(14) 0.0186(5) Uani 1 1 d . . . . .
C31 C 0.8439(3) 0.5685(2) 0.68586(16) 0.0130(5) Uani 1 1 d . . . . .
C32 C 0.9197(3) 0.6725(2) 0.67874(18) 0.0179(6) Uani 1 1 d . . . . .
H32 H 0.883750 0.726968 0.632831 0.022 Uiso 1 1 calc R U . . .
C33 C 1.0505(3) 0.6955(2) 0.74072(19) 0.0238(7) Uani 1 1 d . . . . .
H33 H 1.106441 0.765287 0.737364 0.029 Uiso 1 1 calc R U . . .
C34 C 1.0962(3) 0.6147(2) 0.80668(18) 0.0221(6) Uani 1 1 d . . . . .
H34 H 1.184608 0.627655 0.849832 0.027 Uiso 1 1 calc R U . . .
C35 C 1.0118(3) 0.5145(3) 0.80921(18) 0.0212(6) Uani 1 1 d . . . . .
H35 H 1.043770 0.460241 0.855777 0.025 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
Cu1 I1 2.6207(4) . yes
Cu1 P1 2.1927(7) 3_666 yes
Cu1 N1 2.062(2) . yes
Cu1 N2 2.057(2) . yes
P1 C11 1.839(3) . ?
P1 C21 1.843(3) . ?
P1 C31 1.844(3) . ?
N1 C11 1.348(3) . ?
N1 C15 1.354(3) . ?
C11 C12 1.394(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.379(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.385(4) . ?
C14 H14 0.9500 . ?
C14 C15 1.366(4) . ?
C15 H15 0.9500 . ?
N2 C21 1.353(3) . ?
N2 C25 1.350(3) . ?
C21 C22 1.386(4) . ?
C22 H22 0.9500 . ?
C22 C23 1.384(4) . ?
C23 H23 0.9500 . ?
C23 C24 1.383(4) . ?
C24 H24 0.9500 . ?
C24 C25 1.370(4) . ?
C25 H25 0.9500 . ?
N3 C31 1.346(3) . ?
N3 C35 1.333(3) . ?
C31 C32 1.383(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.398(4) . ?
C33 H33 0.9500 . ?
C33 C34 1.375(4) . ?
C34 H34 0.9500 . ?
C34 C35 1.378(4) . ?
C35 H35 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
P1 Cu1 I1 119.79(2) 3_666 . yes
N1 Cu1 I1 103.35(6) . . yes
N1 Cu1 P1 115.80(6) . 3_666 yes
N2 Cu1 I1 105.63(6) . . yes
N2 Cu1 P1 113.39(6) . 3_666 yes
N2 Cu1 N1 95.70(8) . . yes
C11 P1 Cu1 113.78(8) . 3_666 ?
C11 P1 C21 106.29(11) . . ?
C11 P1 C31 101.88(11) . . ?
C21 P1 Cu1 111.82(8) . 3_666 ?
C21 P1 C31 99.70(11) . . ?
C31 P1 Cu1 121.51(8) . 3_666 ?
C11 N1 Cu1 122.30(17) . . ?
C11 N1 C15 117.9(2) . . ?
C15 N1 Cu1 119.77(17) . . ?
N1 C11 P1 116.80(18) . . ?
N1 C11 C12 121.5(2) . . ?
C12 C11 P1 121.5(2) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 C11 119.6(2) . . ?
C13 C12 H12 120.2 . . ?
C12 C13 H13 120.6 . . ?
C12 C13 C14 118.8(2) . . ?
C14 C13 H13 120.6 . . ?
C13 C14 H14 120.5 . . ?
C15 C14 C13 119.0(3) . . ?
C15 C14 H14 120.5 . . ?
N1 C15 C14 123.2(2) . . ?
N1 C15 H15 118.4 . . ?
C14 C15 H15 118.4 . . ?
C21 N2 Cu1 122.04(17) . . ?
C25 N2 Cu1 119.94(18) . . ?
C25 N2 C21 118.0(2) . . ?
N2 C21 P1 116.89(18) . . ?
N2 C21 C22 121.5(2) . . ?
C22 C21 P1 121.22(19) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 C21 119.5(3) . . ?
C23 C22 H22 120.3 . . ?
C22 C23 H23 120.4 . . ?
C24 C23 C22 119.1(3) . . ?
C24 C23 H23 120.4 . . ?
C23 C24 H24 120.7 . . ?
C25 C24 C23 118.5(3) . . ?
C25 C24 H24 120.7 . . ?
N2 C25 C24 123.3(3) . . ?
N2 C25 H25 118.3 . . ?
C24 C25 H25 118.3 . . ?
C35 N3 C31 116.8(2) . . ?
N3 C31 P1 116.72(19) . . ?
N3 C31 C32 123.4(2) . . ?
C32 C31 P1 119.79(19) . . ?
C31 C32 H32 120.8 . . ?
C31 C32 C33 118.4(2) . . ?
C33 C32 H32 120.8 . . ?
C32 C33 H33 120.8 . . ?
C34 C33 C32 118.4(3) . . ?
C34 C33 H33 120.8 . . ?
C33 C34 H34 120.5 . . ?
C33 C34 C35 119.0(2) . . ?
C35 C34 H34 120.5 . . ?
N3 C35 C34 124.0(3) . . ?
N3 C35 H35 118.0 . . ?
C34 C35 H35 118.0 . . ?

_refine_diff_density_max         0.574
_refine_diff_density_min         -0.429
_refine_diff_density_rms         0.096

####################################################################### 
# 
# 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_anb45
_database_code_depnum_ccdc_archive 'CCDC 1960449'
loop_
_audit_author_name
_audit_author_address
'Denis Samsonenko'
;Nikolaev Institute of Inorganic Chemistry SB RAS
Russia
;
_audit_update_record             
;
2019-10-21 deposited with the CCDC.	2020-02-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H24 Br2 Cu2 N6 P2'
_chemical_formula_weight         817.39

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0047 0.0021 'Culculated using Olex2 (Dolomanov, 2009)'
H H 0.0000 0.0000 'Culculated using Olex2 (Dolomanov, 2009)'
N N 0.0086 0.0042 'Culculated using Olex2 (Dolomanov, 2009)'
Br Br -0.9002 3.0717 'Culculated using Olex2 (Dolomanov, 2009)'
P P 0.1251 0.1209 'Culculated using Olex2 (Dolomanov, 2009)'
Cu Cu 0.2878 1.5714 'Culculated using Olex2 (Dolomanov, 2009)'

_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                   8.7440(17)
_cell_length_b                   11.9700(6)
_cell_length_c                   15.2500(11)
_cell_angle_alpha                90
_cell_angle_beta                 103.73(3)
_cell_angle_gamma                90
_cell_volume                     1550.6(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8442
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      31.0

_exptl_crystal_description       stick
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.751
_exptl_crystal_F_000             808
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.10
_exptl_crystal_size_mid          0.03
_exptl_crystal_size_min          0.03
_exptl_absorpt_coefficient_mu    5.481
_shelx_estimated_absorpt_T_min   0.610
_shelx_estimated_absorpt_T_max   0.853
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.782
_exptl_absorpt_correction_T_max  1.000
_exptl_absorpt_process_details   'XDS (Kabsch, 2010)'
_exptl_absorpt_special_details   ?

_diffrn_radiation_source         synchrotron
_diffrn_radiation_monochromator  'Double Crystal Monochromator'
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.79475
_diffrn_radiation_type           synchrotron
_diffrn_source                   synchrotron
_diffrn_measurement_device_type  'Rayonix SX-165 CCD'
_diffrn_measurement_method       'φ scan'
_diffrn_detector_area_resol_mean 12.4
_diffrn_reflns_number            12373
_diffrn_reflns_av_unetI/netI     0.0450
_diffrn_reflns_av_R_equivalents  0.0518
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_theta_min         2.446
_diffrn_reflns_theta_max         30.997
_diffrn_reflns_theta_full        28.500
_diffrn_measured_fraction_theta_max 0.966
_diffrn_measured_fraction_theta_full 0.976
_diffrn_reflns_Laue_measured_fraction_max 0.966
_diffrn_reflns_Laue_measured_fraction_full 0.976
_diffrn_reflns_point_group_measured_fraction_max 0.966
_diffrn_reflns_point_group_measured_fraction_full 0.976
_reflns_number_total             3426
_reflns_number_gt                2764
_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       'Marccd (Doyle, 2011)'
_computing_cell_refinement       'XDS (Kabsch, 2010)'
_computing_data_reduction        'XDS (Kabsch, 2010)'
_computing_structure_solution    'SHELXT-2018 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018 (Sheldrick, 2015)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB (Sheldrick, 2015)'

_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)+(0.0702P)²+1.3525P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     'SHELXL-2018/3 (Sheldrick 2018)'
_refine_ls_extinction_coef       0.0119(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         3426
_refine_ls_number_parameters     191
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0571
_refine_ls_R_factor_gt           0.0449
_refine_ls_wR_factor_ref         0.1223
_refine_ls_wR_factor_gt          0.1170
_refine_ls_goodness_of_fit_ref   1.066
_refine_ls_restrained_S_all      1.066
_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
Cu1 Cu 0.55996(5) 0.64735(4) 0.49959(3) 0.02131(16) Uani 1 1 d . . . . .
Br1 Br 0.63967(5) 0.84256(3) 0.49822(3) 0.02774(16) Uani 1 1 d . . . . .
P1 P 0.39500(12) 0.46397(8) 0.60503(6) 0.0211(2) Uani 1 1 d . . . . .
N1 N 0.3291(4) 0.6579(3) 0.5100(2) 0.0245(7) Uani 1 1 d . . . . .
N2 N 0.6447(4) 0.6076(3) 0.6354(2) 0.0228(7) Uani 1 1 d . . . . .
N3 N 0.2812(4) 0.4884(3) 0.7561(2) 0.0269(7) Uani 1 1 d . . . . .
C11 C 0.2687(5) 0.5846(3) 0.5602(2) 0.0233(8) Uani 1 1 d . . . . .
C12 C 0.1149(5) 0.5960(4) 0.5696(3) 0.0270(8) Uani 1 1 d . . . . .
H12 H 0.073535 0.544134 0.605074 0.032 Uiso 1 1 calc R U . . .
C13 C 0.0224(5) 0.6835(4) 0.5268(3) 0.0301(9) Uani 1 1 d . . . . .
H13 H -0.083925 0.690488 0.530840 0.036 Uiso 1 1 calc R U . . .
C14 C 0.0873(5) 0.7607(4) 0.4782(3) 0.0299(9) Uani 1 1 d . . . . .
H14 H 0.027750 0.822752 0.449964 0.036 Uiso 1 1 calc R U . . .
C15 C 0.2406(5) 0.7448(4) 0.4719(3) 0.0281(8) Uani 1 1 d . . . . .
H15 H 0.285688 0.797763 0.439050 0.034 Uiso 1 1 calc R U . . .
C21 C 0.5766(5) 0.5274(3) 0.6751(3) 0.0232(8) Uani 1 1 d . . . . .
C22 C 0.6438(5) 0.4895(3) 0.7626(3) 0.0263(8) Uani 1 1 d . . . . .
H22 H 0.594099 0.432653 0.789323 0.032 Uiso 1 1 calc R U . . .
C23 C 0.7846(5) 0.5367(4) 0.8096(3) 0.0283(9) Uani 1 1 d . . . . .
H23 H 0.835204 0.509779 0.867837 0.034 Uiso 1 1 calc R U . . .
C24 C 0.8505(5) 0.6228(4) 0.7710(3) 0.0278(8) Uani 1 1 d . . . . .
H24 H 0.943898 0.658651 0.803249 0.033 Uiso 1 1 calc R U . . .
C25 C 0.7772(5) 0.6559(3) 0.6837(3) 0.0262(8) Uani 1 1 d . . . . .
H25 H 0.822452 0.715228 0.657025 0.031 Uiso 1 1 calc R U . . .
C31 C 0.2980(5) 0.4137(3) 0.6921(2) 0.0222(7) Uani 1 1 d . . . . .
C32 C 0.2392(5) 0.3051(3) 0.6879(3) 0.0235(8) Uani 1 1 d . . . . .
H32 H 0.256961 0.254051 0.643622 0.028 Uiso 1 1 calc R U . . .
C33 C 0.1537(5) 0.2730(4) 0.7503(3) 0.0285(8) Uani 1 1 d . . . . .
H33 H 0.111178 0.199825 0.749078 0.034 Uiso 1 1 calc R U . . .
C34 C 0.1320(5) 0.3502(4) 0.8141(3) 0.0289(9) Uani 1 1 d . . . . .
H34 H 0.071447 0.331576 0.856080 0.035 Uiso 1 1 calc R U . . .
C35 C 0.2002(5) 0.4551(4) 0.8156(3) 0.0290(8) Uani 1 1 d . . . . .
H35 H 0.188708 0.506059 0.861364 0.035 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
Cu1 Br1 2.4399(6) . yes
Cu1 P1 2.1851(11) 3_666 yes
Cu1 N1 2.066(4) . yes
Cu1 N2 2.082(3) . yes
P1 C11 1.848(4) . ?
P1 C21 1.853(4) . ?
P1 C31 1.838(4) . ?
N1 C11 1.352(5) . ?
N1 C15 1.343(5) . ?
N2 C21 1.347(5) . ?
N2 C25 1.347(5) . ?
N3 C31 1.357(5) . ?
N3 C35 1.337(5) . ?
C11 C12 1.392(6) . ?
C12 H12 0.9500 . ?
C12 C13 1.388(6) . ?
C13 H13 0.9500 . ?
C13 C14 1.387(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.380(6) . ?
C15 H15 0.9500 . ?
C21 C22 1.399(5) . ?
C22 H22 0.9500 . ?
C22 C23 1.389(6) . ?
C23 H23 0.9500 . ?
C23 C24 1.379(6) . ?
C24 H24 0.9500 . ?
C24 C25 1.391(5) . ?
C25 H25 0.9500 . ?
C31 C32 1.394(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.397(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.387(6) . ?
C34 H34 0.9500 . ?
C34 C35 1.388(6) . ?
C35 H35 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
P1 Cu1 Br1 118.45(3) 3_666 . yes
N1 Cu1 Br1 103.20(9) . . yes
N1 Cu1 P1 116.23(10) . 3_666 yes
N1 Cu1 N2 93.52(13) . . yes
N2 Cu1 Br1 101.11(9) . . yes
N2 Cu1 P1 120.22(10) . 3_666 yes
C11 P1 Cu1 113.68(12) . 3_666 ?
C11 P1 C21 104.41(17) . . ?
C21 P1 Cu1 113.11(13) . 3_666 ?
C31 P1 Cu1 121.44(13) . 3_666 ?
C31 P1 C11 100.70(18) . . ?
C31 P1 C21 101.35(17) . . ?
C11 N1 Cu1 121.6(3) . . ?
C15 N1 Cu1 119.2(3) . . ?
C15 N1 C11 119.0(4) . . ?
C21 N2 Cu1 121.3(2) . . ?
C21 N2 C25 118.3(3) . . ?
C25 N2 Cu1 120.2(3) . . ?
C35 N3 C31 117.2(4) . . ?
N1 C11 P1 115.9(3) . . ?
N1 C11 C12 120.7(4) . . ?
C12 C11 P1 123.1(3) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 C11 119.7(4) . . ?
C13 C12 H12 120.2 . . ?
C12 C13 H13 120.4 . . ?
C14 C13 C12 119.1(4) . . ?
C14 C13 H13 120.4 . . ?
C13 C14 H14 120.9 . . ?
C15 C14 C13 118.2(4) . . ?
C15 C14 H14 120.9 . . ?
N1 C15 C14 123.1(4) . . ?
N1 C15 H15 118.4 . . ?
C14 C15 H15 118.4 . . ?
N2 C21 P1 116.2(3) . . ?
N2 C21 C22 122.0(4) . . ?
C22 C21 P1 121.7(3) . . ?
C21 C22 H22 120.6 . . ?
C23 C22 C21 118.7(4) . . ?
C23 C22 H22 120.6 . . ?
C22 C23 H23 120.2 . . ?
C24 C23 C22 119.5(4) . . ?
C24 C23 H23 120.2 . . ?
C23 C24 H24 120.8 . . ?
C23 C24 C25 118.5(4) . . ?
C25 C24 H24 120.8 . . ?
N2 C25 C24 122.8(4) . . ?
N2 C25 H25 118.6 . . ?
C24 C25 H25 118.6 . . ?
N3 C31 P1 116.8(3) . . ?
N3 C31 C32 123.1(4) . . ?
C32 C31 P1 120.1(3) . . ?
C31 C32 H32 120.8 . . ?
C31 C32 C33 118.5(4) . . ?
C33 C32 H32 120.8 . . ?
C32 C33 H33 120.7 . . ?
C34 C33 C32 118.6(4) . . ?
C34 C33 H33 120.7 . . ?
C33 C34 H34 120.5 . . ?
C33 C34 C35 119.0(4) . . ?
C35 C34 H34 120.5 . . ?
N3 C35 C34 123.5(4) . . ?
N3 C35 H35 118.2 . . ?
C34 C35 H35 118.2 . . ?

_refine_diff_density_max         1.045
_refine_diff_density_min         -0.902
_refine_diff_density_rms         0.139

####################################################################### 
# 
# 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_anb111
_database_code_depnum_ccdc_archive 'CCDC 1960447'
loop_
_audit_author_name
_audit_author_address
'Denis Samsonenko'
;Nikolaev Institute of Inorganic Chemistry SB RAS
Russia
;
_audit_update_record             
;
2019-10-21 deposited with the CCDC.	2020-02-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H24 Cu2 I2 N6 P2'
_chemical_formula_weight         911.37

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'
P P 0.1023 0.0942 '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                   9.3613(3)
_cell_length_b                   11.3294(4)
_cell_length_c                   15.9037(5)
_cell_angle_alpha                90
_cell_angle_beta                 103.734(3)
_cell_angle_gamma                90
_cell_volume                     1638.49(10)
_cell_formula_units_Z            2
_cell_measurement_temperature    295(2)
_cell_measurement_reflns_used    3179
_cell_measurement_theta_min      3.84
_cell_measurement_theta_max      28.62

_exptl_crystal_description       stick
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.847
_exptl_crystal_F_000             880
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.160
_exptl_crystal_size_mid          0.070
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    3.310
_shelx_estimated_absorpt_T_min   0.619
_shelx_estimated_absorpt_T_max   0.826
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.96743
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.39.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?

_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
_diffrn_ambient_temperature      295(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 10.6
_diffrn_reflns_number            6707
_diffrn_reflns_av_unetI/netI     0.0291
_diffrn_reflns_av_R_equivalents  0.0181
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       8
_diffrn_reflns_limit_k_min       -12
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.376
_diffrn_reflns_theta_max         26.019
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.991
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.991
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             3197
_reflns_number_gt                2733
_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       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.39.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT-2018 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018 (Sheldrick, 2015)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB (Sheldrick, 2015)'

_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+0.4636P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         3197
_refine_ls_number_parameters     190
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0339
_refine_ls_R_factor_gt           0.0254
_refine_ls_wR_factor_ref         0.0546
_refine_ls_wR_factor_gt          0.0523
_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
Cu1 Cu 0.42297(4) 0.34455(3) 0.49976(2) 0.02895(10) Uani 1 1 d . . . . .
I1 I 0.31253(2) 0.13196(2) 0.49929(2) 0.03546(8) Uani 1 1 d . . . . .
P1 P 0.67903(8) 0.52797(7) 0.60076(4) 0.02694(17) Uani 1 1 d . . . . .
N1 N 0.6448(2) 0.3217(2) 0.50913(14) 0.0313(5) Uani 1 1 d . . . . .
C11 C 0.7465(3) 0.3961(3) 0.55431(17) 0.0291(6) Uani 1 1 d . . . . .
C12 C 0.8944(3) 0.3817(3) 0.5571(2) 0.0428(8) Uani 1 1 d . . . . .
H12 H 0.963380 0.433965 0.588636 0.051 Uiso 1 1 calc R U . . .
C13 C 0.9387(4) 0.2901(4) 0.5131(2) 0.0563(10) Uani 1 1 d . . . . .
H13 H 1.037395 0.280632 0.513196 0.068 Uiso 1 1 calc R U . . .
C14 C 0.8349(4) 0.2123(3) 0.4687(2) 0.0547(10) Uani 1 1 d . . . . .
H14 H 0.862514 0.148456 0.439319 0.066 Uiso 1 1 calc R U . . .
C15 C 0.6911(3) 0.2305(3) 0.4687(2) 0.0441(8) Uani 1 1 d . . . . .
H15 H 0.621503 0.177092 0.439127 0.053 Uiso 1 1 calc R U . . .
N2 N 0.4461(2) 0.4006(2) 0.62597(14) 0.0304(5) Uani 1 1 d . . . . .
C21 C 0.5532(3) 0.4742(3) 0.66535(16) 0.0278(6) Uani 1 1 d . . . . .
C22 C 0.5614(3) 0.5160(3) 0.74862(17) 0.0397(8) Uani 1 1 d . . . . .
H22 H 0.635943 0.567752 0.774635 0.048 Uiso 1 1 calc R U . . .
C23 C 0.4587(4) 0.4801(3) 0.79202(19) 0.0478(9) Uani 1 1 d . . . . .
H23 H 0.461581 0.508424 0.847283 0.057 Uiso 1 1 calc R U . . .
C24 C 0.3517(4) 0.4020(3) 0.75286(19) 0.0491(9) Uani 1 1 d . . . . .
H24 H 0.282585 0.374728 0.781681 0.059 Uiso 1 1 calc R U . . .
C25 C 0.3485(3) 0.3647(3) 0.6705(2) 0.0443(8) Uani 1 1 d . . . . .
H25 H 0.275323 0.312055 0.644164 0.053 Uiso 1 1 calc R U . . .
N3 N 0.8882(3) 0.4862(2) 0.74839(15) 0.0419(6) Uani 1 1 d . . . . .
C31 C 0.8441(3) 0.5665(3) 0.68538(16) 0.0284(6) Uani 1 1 d . . . . .
C32 C 0.9181(3) 0.6687(3) 0.6805(2) 0.0405(8) Uani 1 1 d . . . . .
H32 H 0.882912 0.722335 0.636122 0.049 Uiso 1 1 calc R U . . .
C33 C 1.0465(4) 0.6917(3) 0.7423(2) 0.0532(9) Uani 1 1 d . . . . .
H33 H 1.099885 0.760354 0.739841 0.064 Uiso 1 1 calc R U . . .
C34 C 1.0927(4) 0.6116(3) 0.8069(2) 0.0508(9) Uani 1 1 d . . . . .
H34 H 1.178255 0.624502 0.849490 0.061 Uiso 1 1 calc R U . . .
C35 C 1.0108(4) 0.5116(3) 0.8078(2) 0.0488(9) Uani 1 1 d . . . . .
H35 H 1.042757 0.458074 0.852714 0.059 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
Cu1 I1 2.6204(4) . yes
Cu1 P1 2.1975(8) 3_666 yes
Cu1 N1 2.062(2) . yes
Cu1 N2 2.067(2) . yes
P1 C11 1.843(3) . ?
P1 C21 1.841(3) . ?
P1 C31 1.844(3) . ?
N1 C11 1.346(4) . ?
N1 C15 1.342(4) . ?
C11 C12 1.385(4) . ?
C12 H12 0.9300 . ?
C12 C13 1.370(5) . ?
C13 H13 0.9300 . ?
C13 C14 1.376(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.362(4) . ?
C15 H15 0.9300 . ?
N2 C21 1.339(3) . ?
N2 C25 1.345(4) . ?
C21 C22 1.391(4) . ?
C22 H22 0.9300 . ?
C22 C23 1.372(4) . ?
C23 H23 0.9300 . ?
C23 C24 1.370(5) . ?
C24 H24 0.9300 . ?
C24 C25 1.369(4) . ?
C25 H25 0.9300 . ?
N3 C31 1.344(4) . ?
N3 C35 1.334(4) . ?
C31 C32 1.361(4) . ?
C32 H32 0.9300 . ?
C32 C33 1.386(4) . ?
C33 H33 0.9300 . ?
C33 C34 1.362(5) . ?
C34 H34 0.9300 . ?
C34 C35 1.370(5) . ?
C35 H35 0.9300 . ?

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
P1 Cu1 I1 119.93(2) 3_666 . yes
N1 Cu1 I1 105.92(7) . . yes
N1 Cu1 P1 113.04(7) . 3_666 yes
N1 Cu1 N2 95.56(9) . . yes
N2 Cu1 I1 103.61(7) . . yes
N2 Cu1 P1 115.59(7) . 3_666 yes
C11 P1 Cu1 111.85(9) . 3_666 ?
C11 P1 C31 100.19(12) . . ?
C21 P1 Cu1 113.48(9) . 3_666 ?
C21 P1 C11 106.32(13) . . ?
C21 P1 C31 101.98(12) . . ?
C31 P1 Cu1 121.28(10) . 3_666 ?
C11 N1 Cu1 122.18(19) . . ?
C15 N1 Cu1 119.8(2) . . ?
C15 N1 C11 118.1(2) . . ?
N1 C11 P1 117.1(2) . . ?
N1 C11 C12 121.3(3) . . ?
C12 C11 P1 121.2(2) . . ?
C11 C12 H12 120.2 . . ?
C13 C12 C11 119.6(3) . . ?
C13 C12 H12 120.2 . . ?
C12 C13 H13 120.5 . . ?
C12 C13 C14 119.1(3) . . ?
C14 C13 H13 120.5 . . ?
C13 C14 H14 120.6 . . ?
C15 C14 C13 118.7(3) . . ?
C15 C14 H14 120.6 . . ?
N1 C15 C14 123.2(3) . . ?
N1 C15 H15 118.4 . . ?
C14 C15 H15 118.4 . . ?
C21 N2 Cu1 122.65(18) . . ?
C21 N2 C25 117.9(2) . . ?
C25 N2 Cu1 119.43(19) . . ?
N2 C21 P1 116.88(19) . . ?
N2 C21 C22 121.6(2) . . ?
C22 C21 P1 121.3(2) . . ?
C21 C22 H22 120.3 . . ?
C23 C22 C21 119.4(3) . . ?
C23 C22 H22 120.3 . . ?
C22 C23 H23 120.4 . . ?
C24 C23 C22 119.1(3) . . ?
C24 C23 H23 120.4 . . ?
C23 C24 H24 120.6 . . ?
C25 C24 C23 118.8(3) . . ?
C25 C24 H24 120.6 . . ?
N2 C25 C24 123.2(3) . . ?
N2 C25 H25 118.4 . . ?
C24 C25 H25 118.4 . . ?
C35 N3 C31 116.3(3) . . ?
N3 C31 P1 116.1(2) . . ?
N3 C31 C32 123.3(3) . . ?
C32 C31 P1 120.6(2) . . ?
C31 C32 H32 120.4 . . ?
C31 C32 C33 119.2(3) . . ?
C33 C32 H32 120.4 . . ?
C32 C33 H33 120.8 . . ?
C34 C33 C32 118.4(3) . . ?
C34 C33 H33 120.8 . . ?
C33 C34 H34 120.6 . . ?
C33 C34 C35 118.8(3) . . ?
C35 C34 H34 120.6 . . ?
N3 C35 C34 124.0(3) . . ?
N3 C35 H35 118.0 . . ?
C34 C35 H35 118.0 . . ?

_refine_diff_density_max         0.608
_refine_diff_density_min         -0.364
_refine_diff_density_rms         0.076

####################################################################### 
# 
# 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_anb119
_database_code_depnum_ccdc_archive 'CCDC 1960448'
loop_
_audit_author_name
_audit_author_address
'Denis Samsonenko'
;Nikolaev Institute of Inorganic Chemistry SB RAS
Russia
;
_audit_update_record             
;
2019-10-21 deposited with the CCDC.	2020-02-07 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C30 H24 Cl2 Cu2 N6 P2'
_chemical_formula_weight         728.47

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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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      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                   8.7081(2)
_cell_length_b                   11.8728(2)
_cell_length_c                   14.9438(4)
_cell_angle_alpha                90
_cell_angle_beta                 103.577(2)
_cell_angle_gamma                90
_cell_volume                     1501.86(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    130(2)
_cell_measurement_reflns_used    4814
_cell_measurement_theta_min      3.69
_cell_measurement_theta_max      28.60

_exptl_crystal_description       stick
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.611
_exptl_crystal_F_000             736
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.09
_exptl_crystal_size_min          0.07
_exptl_absorpt_coefficient_mu    1.733
_shelx_estimated_absorpt_T_min   0.582
_shelx_estimated_absorpt_T_max   0.888
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.96820
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_process_details   
;
CrysAlisPro 1.171.38.46 (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_absorpt_special_details   ?

_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
_diffrn_ambient_temperature      130(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            10770
_diffrn_reflns_av_unetI/netI     0.0244
_diffrn_reflns_av_R_equivalents  0.0217
_diffrn_reflns_limit_h_min       -11
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         3.288
_diffrn_reflns_theta_max         28.863
_diffrn_reflns_theta_full        25.500
_diffrn_measured_fraction_theta_max 0.905
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.905
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.905
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             3559
_reflns_number_gt                3185
_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       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_cell_refinement       'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.38.46 (Rigaku OD, 2015)'
_computing_structure_solution    'SHELXT-2018 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2018 (Sheldrick, 2015)'
_computing_molecular_graphics    'ShelXle (Hübschle, 2011)'
_computing_publication_material  'CIFTAB (Sheldrick, 2015)'

_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)+(0.0291P)²+0.9890P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_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         3559
_refine_ls_number_parameters     190
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0303
_refine_ls_R_factor_gt           0.0247
_refine_ls_wR_factor_ref         0.0646
_refine_ls_wR_factor_gt          0.0625
_refine_ls_goodness_of_fit_ref   1.044
_refine_ls_restrained_S_all      1.044
_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
Cu1 Cu 0.43765(2) 0.64868(2) 0.50017(2) 0.01325(7) Uani 1 1 d . . . . .
Cl1 Cl 0.35893(5) 0.83487(3) 0.50194(3) 0.01644(10) Uani 1 1 d . . . . .
P1 P 0.60641(5) 0.46421(4) 0.39399(3) 0.01291(10) Uani 1 1 d . . . . .
N1 N 0.35555(17) 0.60727(12) 0.36269(10) 0.0146(3) Uani 1 1 d . . . . .
C11 C 0.42503(19) 0.52653(14) 0.32267(12) 0.0133(3) Uani 1 1 d . . . . .
C12 C 0.3571(2) 0.48643(15) 0.23469(12) 0.0179(4) Uani 1 1 d . . . . .
H12 H 0.407451 0.428555 0.208191 0.021 Uiso 1 1 calc R U . . .
C13 C 0.2154(2) 0.53186(16) 0.18625(13) 0.0212(4) Uani 1 1 d . . . . .
H13 H 0.164847 0.503411 0.127284 0.025 Uiso 1 1 calc R U . . .
C14 C 0.1489(2) 0.61921(16) 0.22513(13) 0.0204(4) Uani 1 1 d . . . . .
H14 H 0.054382 0.654270 0.192257 0.025 Uiso 1 1 calc R U . . .
C15 C 0.2224(2) 0.65460(15) 0.31264(13) 0.0182(4) Uani 1 1 d . . . . .
H15 H 0.176885 0.715285 0.338845 0.022 Uiso 1 1 calc R U . . .
N2 N 0.66828(18) 0.65982(12) 0.48932(10) 0.0151(3) Uani 1 1 d . . . . .
C21 C 0.7311(2) 0.58669(14) 0.43904(11) 0.0144(3) Uani 1 1 d . . . . .
C22 C 0.8858(2) 0.59817(16) 0.42946(12) 0.0195(4) Uani 1 1 d . . . . .
H22 H 0.928714 0.545440 0.394144 0.023 Uiso 1 1 calc R U . . .
C23 C 0.9759(2) 0.68766(18) 0.47224(13) 0.0239(4) Uani 1 1 d . . . . .
H23 H 1.082615 0.695796 0.468197 0.029 Uiso 1 1 calc R U . . .
C24 C 0.9091(2) 0.76486(17) 0.52078(14) 0.0239(4) Uani 1 1 d . . . . .
H24 H 0.967860 0.828106 0.549061 0.029 Uiso 1 1 calc R U . . .
C25 C 0.7554(2) 0.74845(16) 0.52745(13) 0.0209(4) Uani 1 1 d . . . . .
H25 H 0.709210 0.802067 0.560390 0.025 Uiso 1 1 calc R U . . .
N3 N 0.71985(18) 0.48848(13) 0.24047(11) 0.0190(3) Uani 1 1 d . . . . .
C31 C 0.7052(2) 0.41348(14) 0.30587(12) 0.0149(3) Uani 1 1 d . . . . .
C32 C 0.7662(2) 0.30563(15) 0.31152(12) 0.0169(3) Uani 1 1 d . . . . .
H32 H 0.747993 0.254189 0.356615 0.020 Uiso 1 1 calc R U . . .
C33 C 0.8553(2) 0.27425(16) 0.24924(13) 0.0207(4) Uani 1 1 d . . . . .
H33 H 0.900441 0.201135 0.251627 0.025 Uiso 1 1 calc R U . . .
C34 C 0.8768(2) 0.35115(16) 0.18421(13) 0.0206(4) Uani 1 1 d . . . . .
H34 H 0.940280 0.333053 0.142460 0.025 Uiso 1 1 calc R U . . .
C35 C 0.8039(2) 0.45564(16) 0.18085(13) 0.0200(4) Uani 1 1 d . . . . .
H35 H 0.814422 0.506576 0.133617 0.024 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
Cu1 Cl1 2.3164(4) . yes
Cu1 P1 2.1748(5) 3_666 yes
Cu1 N1 2.0698(15) . yes
Cu1 N2 2.0567(15) . yes
P1 C11 1.8406(17) . ?
P1 C21 1.8450(18) . ?
P1 C31 1.8354(17) . ?
N1 C11 1.346(2) . ?
N1 C15 1.346(2) . ?
C11 C12 1.393(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.385(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.381(3) . ?
C14 H14 0.9500 . ?
C14 C15 1.380(3) . ?
C15 H15 0.9500 . ?
N2 C21 1.346(2) . ?
N2 C25 1.343(2) . ?
C21 C22 1.394(2) . ?
C22 H22 0.9500 . ?
C22 C23 1.385(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.379(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.379(3) . ?
C25 H25 0.9500 . ?
N3 C31 1.350(2) . ?
N3 C35 1.337(2) . ?
C31 C32 1.381(2) . ?
C32 H32 0.9500 . ?
C32 C33 1.395(2) . ?
C33 H33 0.9500 . ?
C33 C34 1.378(3) . ?
C34 H34 0.9500 . ?
C34 C35 1.389(3) . ?
C35 H35 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
P1 Cu1 Cl1 118.462(17) 3_666 . yes
N1 Cu1 Cl1 101.76(4) . . yes
N1 Cu1 P1 119.78(4) . 3_666 yes
N2 Cu1 Cl1 103.68(4) . . yes
N2 Cu1 P1 116.05(4) . 3_666 yes
N2 Cu1 N1 93.05(6) . . yes
C11 P1 Cu1 113.27(5) . 3_666 ?
C11 P1 C21 104.24(8) . . ?
C21 P1 Cu1 114.18(6) . 3_666 ?
C31 P1 Cu1 120.80(6) . 3_666 ?
C31 P1 C11 101.50(8) . . ?
C31 P1 C21 100.69(8) . . ?
C11 N1 Cu1 121.57(11) . . ?
C15 N1 Cu1 120.26(12) . . ?
C15 N1 C11 117.95(15) . . ?
N1 C11 P1 116.30(12) . . ?
N1 C11 C12 121.82(16) . . ?
C12 C11 P1 121.71(13) . . ?
C11 C12 H12 120.4 . . ?
C13 C12 C11 119.27(17) . . ?
C13 C12 H12 120.4 . . ?
C12 C13 H13 120.6 . . ?
C14 C13 C12 118.87(17) . . ?
C14 C13 H13 120.6 . . ?
C13 C14 H14 120.6 . . ?
C15 C14 C13 118.72(17) . . ?
C15 C14 H14 120.6 . . ?
N1 C15 C14 123.15(17) . . ?
N1 C15 H15 118.4 . . ?
C14 C15 H15 118.4 . . ?
C21 N2 Cu1 122.35(12) . . ?
C25 N2 Cu1 118.80(12) . . ?
C25 N2 C21 118.62(15) . . ?
N2 C21 P1 115.50(12) . . ?
N2 C21 C22 121.57(16) . . ?
C22 C21 P1 122.66(13) . . ?
C21 C22 H22 120.5 . . ?
C23 C22 C21 118.94(17) . . ?
C23 C22 H22 120.5 . . ?
C22 C23 H23 120.3 . . ?
C24 C23 C22 119.30(17) . . ?
C24 C23 H23 120.3 . . ?
C23 C24 H24 120.6 . . ?
C25 C24 C23 118.70(18) . . ?
C25 C24 H24 120.6 . . ?
N2 C25 C24 122.76(17) . . ?
N2 C25 H25 118.6 . . ?
C24 C25 H25 118.6 . . ?
C35 N3 C31 116.72(15) . . ?
N3 C31 P1 116.29(12) . . ?
N3 C31 C32 123.72(16) . . ?
C32 C31 P1 119.91(13) . . ?
C31 C32 H32 120.9 . . ?
C31 C32 C33 118.23(17) . . ?
C33 C32 H32 120.9 . . ?
C32 C33 H33 120.6 . . ?
C34 C33 C32 118.85(17) . . ?
C34 C33 H33 120.6 . . ?
C33 C34 H34 120.6 . . ?
C33 C34 C35 118.73(17) . . ?
C35 C34 H34 120.6 . . ?
N3 C35 C34 123.60(17) . . ?
N3 C35 H35 118.2 . . ?
C34 C35 H35 118.2 . . ?

_refine_diff_density_max         0.434
_refine_diff_density_min         -0.379
_refine_diff_density_rms         0.068

