#------------------------------------------------------------------------------
#$Date: 2021-01-06 05:06:51 +0200 (Wed, 06 Jan 2021) $
#$Revision: 260553 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/06/02/7060244.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7060244
loop_
_publ_author_name
'Ghosh, Soumen'
'Khan, Mehebub Ali'
'Bhattacharyya, Arghyadeep'
'Alam, Md. Akhtarul'
'Zangrando, Ennio'
'Guchhait, Nikhil'
_publ_section_title
;
 Cu(ii)-induced twisting of the biphenyl core: exploring the effect of
 structure and coordination environment of biphenyl-based chiral
 copper(ii) complexes on interaction with calf-thymus DNA
;
_journal_issue                   46
_journal_name_full               'New Journal of Chemistry'
_journal_page_first              20275
_journal_page_last               20284
_journal_paper_doi               10.1039/C9NJ06184C
_journal_volume                  44
_journal_year                    2020
_chemical_formula_moiety         'C38 H26 Cu2 N8 O8, 0.5(C5 H5 N)'
_chemical_formula_sum            'C40.5 H28.5 Cu2 N8.5 O8'
_chemical_formula_weight         889.30
_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_Hall           '-C 2yc'
_space_group_name_H-M_alt        'C 1 2/c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_method           SHELXL-2018/3
_audit_update_record
;
2020-10-01 deposited with the CCDC.	2020-10-26 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 98.054(4)
_cell_angle_gamma                90
_cell_formula_units_Z            8
_cell_length_a                   37.242(4)
_cell_length_b                   14.5585(16)
_cell_length_c                   13.8929(15)
_cell_measurement_reflns_used    5988
_cell_measurement_temperature    296(2)
_cell_measurement_theta_max      21.43
_cell_measurement_theta_min      2.16
_cell_volume                     7458.3(14)
_computing_cell_refinement       'Bruker SAINT'
_computing_data_collection       'Bruker APEX2'
_computing_data_reduction        'Bruker SAINT'
_computing_molecular_graphics    'Ortep3 for Windows (Farrugia,1997)'
_computing_publication_material  'Wingx 2018.3 (Farrugia, 1999)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      296(2)
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0652
_diffrn_reflns_av_unetI/netI     0.0497
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       46
_diffrn_reflns_limit_h_min       -43
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            44554
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.369
_diffrn_reflns_theta_min         1.104
_exptl_absorpt_coefficient_mu    1.209
_exptl_absorpt_correction_T_max  0.922
_exptl_absorpt_correction_T_min  0.894
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'BRUKER SADABS'
_exptl_crystal_colour            green
_exptl_crystal_density_diffrn    1.584
_exptl_crystal_description       prism
_exptl_crystal_F_000             3624
_exptl_crystal_size_max          0.21
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.05
_refine_diff_density_max         1.638
_refine_diff_density_min         -0.278
_refine_diff_density_rms         0.071
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.032
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     533
_refine_ls_number_reflns         7609
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.032
_refine_ls_R_factor_all          0.0760
_refine_ls_R_factor_gt           0.0449
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0657P)²+4.4730P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1150
_refine_ls_wR_factor_ref         0.1294
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5269
_reflns_number_total             7609
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9nj06184c2.cif
_cod_data_source_block           shelx
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'MULTI-SCAN' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/current/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        7458.2(14)
_cod_original_sg_symbol_H-M      'C 2/c'
_cod_original_formula_sum        'C40.50 H28.50 Cu2 N8.50 O8'
_cod_database_code               7060244
_shelx_shelxl_version_number     2018/3
_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'
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 0.88200(2) 0.20346(3) 0.44400(3) 0.04009(14) Uani 1 1 d . . . . .
Cu2 Cu 0.82422(2) 0.08018(3) 0.13946(3) 0.03914(14) Uani 1 1 d . . . . .
O1 O 0.89195(13) -0.3017(2) 0.4762(3) 0.1077(14) Uani 1 1 d . . . . .
O2 O 0.94873(12) -0.2993(2) 0.5385(3) 0.1087(14) Uani 1 1 d . . . . .
O3 O 0.98364(10) -0.1971(2) 0.3415(3) 0.0903(11) Uani 1 1 d . . . . .
O4 O 0.95700(11) -0.3231(2) 0.2869(3) 0.1022(12) Uani 1 1 d . . . . .
O5 O 0.83509(7) -0.04671(16) 0.13786(18) 0.0499(6) Uani 1 1 d . . . . .
O6 O 0.81982(6) 0.21216(14) 0.13449(16) 0.0415(6) Uani 1 1 d . . . . .
O7 O 0.83833(6) 0.27470(14) 0.40389(16) 0.0418(6) Uani 1 1 d . . . . .
O8 O 0.92092(7) 0.12013(16) 0.48309(18) 0.0517(6) Uani 1 1 d . . . . .
N1 N 0.81472(8) 0.13193(19) 0.3589(2) 0.0497(8) Uani 1 1 d . . . . .
N2 N 0.84806(8) 0.10499(18) 0.4080(2) 0.0431(7) Uani 1 1 d . . . . .
N3 N 0.87734(7) 0.20522(17) 0.2217(2) 0.0422(7) Uani 1 1 d . . . . .
N4 N 0.87226(7) 0.11202(18) 0.20026(19) 0.0383(6) Uani 1 1 d . . . . .
N5 N 0.91250(8) 0.31413(18) 0.4771(2) 0.0411(7) Uani 1 1 d . . . . .
N6 N 0.77237(8) 0.05870(19) 0.0814(2) 0.0467(7) Uani 1 1 d . . . . .
N7 N 0.95800(11) -0.2392(3) 0.2956(3) 0.0708(11) Uani 1 1 d . . . . .
N8 N 0.92031(15) -0.2614(3) 0.5070(3) 0.0797(13) Uani 1 1 d . . . . .
C1 C 0.92011(14) -0.1602(3) 0.5038(3) 0.0596(11) Uani 1 1 d . . . . .
C2 C 0.95145(13) -0.1118(3) 0.5340(3) 0.0664(12) Uani 1 1 d . . . . .
H2 H 0.972697 -0.142495 0.558173 0.080 Uiso 1 1 calc R U . . .
C3 C 0.95097(12) -0.0170(3) 0.5280(3) 0.0623(11) Uani 1 1 d . . . . .
H3 H 0.972023 0.015748 0.549327 0.075 Uiso 1 1 calc R U . . .
C4 C 0.91929(11) 0.0308(2) 0.4903(2) 0.0459(9) Uani 1 1 d . . . . .
C5 C 0.88743(11) -0.0218(2) 0.4613(2) 0.0462(9) Uani 1 1 d . . . . .
C6 C 0.88881(12) -0.1171(3) 0.4684(3) 0.0558(10) Uani 1 1 d . . . . .
H6 H 0.868038 -0.151491 0.448634 0.067 Uiso 1 1 calc R U . . .
C7 C 0.85389(11) 0.0189(2) 0.4197(3) 0.0509(9) Uani 1 1 d . . . . .
H7 H 0.834677 -0.020602 0.399408 0.061 Uiso 1 1 calc R U . . .
C8 C 0.94630(10) 0.3096(2) 0.5266(3) 0.0506(9) Uani 1 1 d . . . . .
H8 H 0.956161 0.252210 0.543889 0.061 Uiso 1 1 calc R U . . .
C9 C 0.96643(11) 0.3857(3) 0.5521(3) 0.0604(11) Uani 1 1 d . . . . .
H9 H 0.989713 0.380147 0.585903 0.072 Uiso 1 1 calc R U . . .
C10 C 0.95232(11) 0.4709(3) 0.5278(3) 0.0598(11) Uani 1 1 d . . . . .
H10 H 0.965773 0.523649 0.544900 0.072 Uiso 1 1 calc R U . . .
C11 C 0.91806(11) 0.4766(2) 0.4777(3) 0.0570(10) Uani 1 1 d . . . . .
H11 H 0.907919 0.533590 0.460081 0.068 Uiso 1 1 calc R U . . .
C12 C 0.89897(10) 0.3984(2) 0.4541(3) 0.0472(9) Uani 1 1 d . . . . .
H12 H 0.875596 0.403183 0.420680 0.057 Uiso 1 1 calc R U . . .
C13 C 0.92717(12) -0.1863(3) 0.2494(3) 0.0543(10) Uani 1 1 d . . . . .
C14 C 0.92736(10) -0.0922(2) 0.2561(3) 0.0491(9) Uani 1 1 d . . . . .
H14 H 0.947933 -0.062351 0.286685 0.059 Uiso 1 1 calc R U . . .
C15 C 0.89716(10) -0.0407(2) 0.2176(2) 0.0410(8) Uani 1 1 d . . . . .
C16 C 0.86532(10) -0.0873(2) 0.1715(3) 0.0428(8) Uani 1 1 d . . . . .
C17 C 0.86732(11) -0.1838(2) 0.1624(3) 0.0544(10) Uani 1 1 d . . . . .
H17 H 0.847649 -0.215009 0.128829 0.065 Uiso 1 1 calc R U . . .
C18 C 0.89727(12) -0.2329(3) 0.2013(3) 0.0603(11) Uani 1 1 d . . . . .
H18 H 0.897616 -0.296541 0.195583 0.072 Uiso 1 1 calc R U . . .
C19 C 0.89875(10) 0.0574(2) 0.2294(2) 0.0433(8) Uani 1 1 d . . . . .
H19 H 0.920245 0.082972 0.260064 0.052 Uiso 1 1 calc R U . . .
C20 C 0.74904(10) 0.1291(3) 0.0670(3) 0.0517(9) Uani 1 1 d . . . . .
H20 H 0.757525 0.188000 0.083159 0.062 Uiso 1 1 calc R U . . .
C21 C 0.71312(11) 0.1182(3) 0.0294(3) 0.0616(11) Uani 1 1 d . . . . .
H21 H 0.697791 0.168771 0.019764 0.074 Uiso 1 1 calc R U . . .
C22 C 0.70026(11) 0.0316(3) 0.0062(3) 0.0620(11) Uani 1 1 d . . . . .
H22 H 0.676081 0.022259 -0.019288 0.074 Uiso 1 1 calc R U . . .
C23 C 0.72360(12) -0.0404(3) 0.0212(3) 0.0648(11) Uani 1 1 d . . . . .
H23 H 0.715484 -0.099963 0.007200 0.078 Uiso 1 1 calc R U . . .
C24 C 0.75930(11) -0.0244(3) 0.0574(3) 0.0567(10) Uani 1 1 d . . . . .
H24 H 0.775096 -0.074127 0.065394 0.068 Uiso 1 1 calc R U . . .
C25 C 0.81336(9) 0.2225(2) 0.3604(2) 0.0412(8) Uani 1 1 d . . . . .
C26 C 0.78034(9) 0.2639(2) 0.3043(2) 0.0423(8) Uani 1 1 d . . . . .
C27 C 0.78213(9) 0.3433(2) 0.2474(2) 0.0407(8) Uani 1 1 d . . . . .
C28 C 0.74981(10) 0.3782(3) 0.1989(3) 0.0590(10) Uani 1 1 d . . . . .
H28 H 0.750120 0.431087 0.161463 0.071 Uiso 1 1 calc R U . . .
C29 C 0.71723(11) 0.3349(3) 0.2058(4) 0.0775(14) Uani 1 1 d . . . . .
H29 H 0.695787 0.359861 0.174053 0.093 Uiso 1 1 calc R U . . .
C30 C 0.71613(11) 0.2562(3) 0.2585(4) 0.0741(13) Uani 1 1 d . . . . .
H30 H 0.694187 0.226129 0.260216 0.089 Uiso 1 1 calc R U . . .
C31 C 0.74730(10) 0.2216(3) 0.3086(3) 0.0570(10) Uani 1 1 d . . . . .
H31 H 0.746358 0.169008 0.346183 0.068 Uiso 1 1 calc R U . . .
C32 C 0.81649(9) 0.3927(2) 0.2355(2) 0.0385(8) Uani 1 1 d . . . . .
C33 C 0.84701(9) 0.3502(2) 0.2049(2) 0.0372(8) Uani 1 1 d . . . . .
C34 C 0.87744(10) 0.4021(2) 0.1940(3) 0.0447(8) Uani 1 1 d . . . . .
H34 H 0.897264 0.373754 0.172624 0.054 Uiso 1 1 calc R U . . .
C35 C 0.87885(11) 0.4947(2) 0.2142(3) 0.0549(10) Uani 1 1 d . . . . .
H35 H 0.899594 0.528331 0.207668 0.066 Uiso 1 1 calc R U . . .
C36 C 0.84921(11) 0.5370(2) 0.2440(3) 0.0551(10) Uani 1 1 d . . . . .
H36 H 0.849880 0.599631 0.257443 0.066 Uiso 1 1 calc R U . . .
C37 C 0.81846(10) 0.4867(2) 0.2542(3) 0.0474(9) Uani 1 1 d . . . . .
H37 H 0.798613 0.516297 0.273948 0.057 Uiso 1 1 calc R U . . .
C38 C 0.84779(9) 0.2498(2) 0.1844(2) 0.0382(7) Uani 1 1 d . . . . .
N100 N 1.000000 0.2339(8) 0.250000 0.161(4) Uani 1 2 d S T P . .
C100 C 0.9735(2) 0.2859(8) 0.2824(5) 0.132(3) Uani 1 1 d . . . . .
H100 H 0.954083 0.256238 0.304224 0.159 Uiso 1 1 calc R U . . .
C101 C 0.9745(2) 0.3759(8) 0.2840(5) 0.138(3) Uani 1 1 d . . . . .
H101 H 0.956400 0.407134 0.310311 0.165 Uiso 1 1 calc R U . . .
C102 C 1.000000 0.4247(10) 0.250000 0.152(5) Uani 1 2 d S T P . .
H102 H 0.999999 0.488544 0.249998 0.183 Uiso 1 2 calc R U P . .
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'
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
O8 Cu1 N2 92.58(11) . . ?
O8 Cu1 O7 172.67(10) . . ?
N2 Cu1 O7 80.26(11) . . ?
O8 Cu1 N5 93.60(11) . . ?
N2 Cu1 N5 173.82(12) . . ?
O7 Cu1 N5 93.55(10) . . ?
O5 Cu2 N4 93.04(11) . . ?
O5 Cu2 O6 171.68(10) . . ?
N4 Cu2 O6 81.08(10) . . ?
O5 Cu2 N6 92.21(11) . . ?
N4 Cu2 N6 174.27(11) . . ?
O6 Cu2 N6 93.94(10) . . ?
C16 O5 Cu2 128.0(2) . . ?
C38 O6 Cu2 110.25(19) . . ?
C25 O7 Cu1 109.9(2) . . ?
C4 O8 Cu1 127.8(2) . . ?
C25 N1 N2 108.0(3) . . ?
C7 N2 N1 117.6(3) . . ?
C7 N2 Cu1 127.0(3) . . ?
N1 N2 Cu1 115.2(2) . . ?
C38 N3 N4 108.3(3) . . ?
C19 N4 N3 117.3(3) . . ?
C19 N4 Cu2 127.8(2) . . ?
N3 N4 Cu2 114.67(19) . . ?
C12 N5 C8 117.2(3) . . ?
C12 N5 Cu1 120.0(2) . . ?
C8 N5 Cu1 122.7(2) . . ?
C24 N6 C20 116.9(3) . . ?
C24 N6 Cu2 122.7(3) . . ?
C20 N6 Cu2 120.5(2) . . ?
O4 N7 O3 123.8(4) . . ?
O4 N7 C13 118.2(4) . . ?
O3 N7 C13 118.1(4) . . ?
O2 N8 O1 124.6(4) . . ?
O2 N8 C1 117.6(5) . . ?
O1 N8 C1 117.7(4) . . ?
C6 C1 C2 121.5(4) . . ?
C6 C1 N8 118.4(4) . . ?
C2 C1 N8 120.1(4) . . ?
C1 C2 C3 119.3(4) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 H2 120.3 . . ?
C2 C3 C4 121.3(4) . . ?
C2 C3 H3 119.3 . . ?
C4 C3 H3 119.3 . . ?
O8 C4 C3 118.4(4) . . ?
O8 C4 C5 124.1(3) . . ?
C3 C4 C5 117.5(3) . . ?
C6 C5 C4 119.8(3) . . ?
C6 C5 C7 117.6(4) . . ?
C4 C5 C7 122.5(3) . . ?
C1 C6 C5 120.6(4) . . ?
C1 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
N2 C7 C5 125.5(4) . . ?
N2 C7 H7 117.2 . . ?
C5 C7 H7 117.2 . . ?
N5 C8 C9 122.3(3) . . ?
N5 C8 H8 118.8 . . ?
C9 C8 H8 118.8 . . ?
C8 C9 C10 119.7(4) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C11 C10 C9 118.6(4) . . ?
C11 C10 H10 120.7 . . ?
C9 C10 H10 120.7 . . ?
C12 C11 C10 119.4(4) . . ?
C12 C11 H11 120.3 . . ?
C10 C11 H11 120.3 . . ?
N5 C12 C11 122.7(3) . . ?
N5 C12 H12 118.6 . . ?
C11 C12 H12 118.6 . . ?
C14 C13 C18 121.0(4) . . ?
C14 C13 N7 120.1(4) . . ?
C18 C13 N7 118.9(4) . . ?
C13 C14 C15 120.9(4) . . ?
C13 C14 H14 119.5 . . ?
C15 C14 H14 119.5 . . ?
C14 C15 C16 119.2(3) . . ?
C14 C15 C19 118.2(3) . . ?
C16 C15 C19 122.6(3) . . ?
O5 C16 C17 118.3(3) . . ?
O5 C16 C15 124.4(3) . . ?
C17 C16 C15 117.3(3) . . ?
C18 C17 C16 122.2(4) . . ?
C18 C17 H17 118.9 . . ?
C16 C17 H17 118.9 . . ?
C17 C18 C13 119.2(4) . . ?
C17 C18 H18 120.4 . . ?
C13 C18 H18 120.4 . . ?
N4 C19 C15 124.0(3) . . ?
N4 C19 H19 118.0 . . ?
C15 C19 H19 118.0 . . ?
N6 C20 C21 122.9(4) . . ?
N6 C20 H20 118.5 . . ?
C21 C20 H20 118.5 . . ?
C22 C21 C20 119.0(4) . . ?
C22 C21 H21 120.5 . . ?
C20 C21 H21 120.5 . . ?
C23 C22 C21 118.6(4) . . ?
C23 C22 H22 120.7 . . ?
C21 C22 H22 120.7 . . ?
C22 C23 C24 119.4(4) . . ?
C22 C23 H23 120.3 . . ?
C24 C23 H23 120.3 . . ?
N6 C24 C23 123.2(4) . . ?
N6 C24 H24 118.4 . . ?
C23 C24 H24 118.4 . . ?
O7 C25 N1 124.9(3) . . ?
O7 C25 C26 119.8(3) . . ?
N1 C25 C26 115.3(3) . . ?
C31 C26 C27 120.1(3) . . ?
C31 C26 C25 118.1(3) . . ?
C27 C26 C25 121.7(3) . . ?
C28 C27 C26 117.8(3) . . ?
C28 C27 C32 117.8(3) . . ?
C26 C27 C32 124.4(3) . . ?
C29 C28 C27 120.6(4) . . ?
C29 C28 H28 119.7 . . ?
C27 C28 H28 119.7 . . ?
C30 C29 C28 120.9(4) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C31 C30 C29 119.8(4) . . ?
C31 C30 H30 120.1 . . ?
C29 C30 H30 120.1 . . ?
C30 C31 C26 120.8(4) . . ?
C30 C31 H31 119.6 . . ?
C26 C31 H31 119.6 . . ?
C37 C32 C33 117.6(3) . . ?
C37 C32 C27 118.4(3) . . ?
C33 C32 C27 124.0(3) . . ?
C34 C33 C32 119.9(3) . . ?
C34 C33 C38 118.3(3) . . ?
C32 C33 C38 121.7(3) . . ?
C35 C34 C33 121.3(3) . . ?
C35 C34 H34 119.4 . . ?
C33 C34 H34 119.4 . . ?
C34 C35 C36 119.4(4) . . ?
C34 C35 H35 120.3 . . ?
C36 C35 H35 120.3 . . ?
C35 C36 C37 120.2(3) . . ?
C35 C36 H36 119.9 . . ?
C37 C36 H36 119.9 . . ?
C36 C37 C32 121.6(3) . . ?
C36 C37 H37 119.2 . . ?
C32 C37 H37 119.2 . . ?
O6 C38 N3 124.6(3) . . ?
O6 C38 C33 118.9(3) . . ?
N3 C38 C33 116.4(3) . . ?
C100 N100 C100 112.8(13) . 2_755 ?
C101 C100 N100 122.6(10) . . ?
C101 C100 H100 118.7 . . ?
N100 C100 H100 118.7 . . ?
C100 C101 C102 123.3(11) . . ?
C100 C101 H101 118.3 . . ?
C102 C101 H101 118.3 . . ?
C101 C102 C101 115.2(15) 2_755 . ?
C101 C102 H102 122.4 2_755 . ?
C101 C102 H102 122.4 . . ?
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 O8 1.910(2) . ?
Cu1 N2 1.930(3) . ?
Cu1 O7 1.943(2) . ?
Cu1 N5 1.988(3) . ?
Cu2 O5 1.892(2) . ?
Cu2 N4 1.925(3) . ?
Cu2 O6 1.929(2) . ?
Cu2 N6 2.010(3) . ?
O1 N8 1.232(5) . ?
O2 N8 1.220(5) . ?
O3 N7 1.234(5) . ?
O4 N7 1.227(5) . ?
O5 C16 1.299(4) . ?
O6 C38 1.290(4) . ?
O7 C25 1.285(4) . ?
O8 C4 1.306(4) . ?
N1 C25 1.319(4) . ?
N1 N2 1.387(4) . ?
N2 C7 1.279(4) . ?
N3 C38 1.320(4) . ?
N3 N4 1.396(4) . ?
N4 C19 1.288(4) . ?
N5 C12 1.347(4) . ?
N5 C8 1.349(4) . ?
N6 C24 1.329(4) . ?
N6 C20 1.341(4) . ?
N7 C13 1.455(5) . ?
N8 C1 1.473(5) . ?
C1 C6 1.355(6) . ?
C1 C2 1.378(6) . ?
C2 C3 1.382(5) . ?
C2 H2 0.9300 . ?
C3 C4 1.407(5) . ?
C3 H3 0.9300 . ?
C4 C5 1.423(5) . ?
C5 C6 1.391(5) . ?
C5 C7 1.430(5) . ?
C6 H6 0.9300 . ?
C7 H7 0.9300 . ?
C8 C9 1.357(5) . ?
C8 H8 0.9300 . ?
C9 C10 1.370(5) . ?
C9 H9 0.9300 . ?
C10 C11 1.367(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.358(5) . ?
C11 H11 0.9300 . ?
C12 H12 0.9300 . ?
C13 C14 1.374(5) . ?
C13 C18 1.392(6) . ?
C14 C15 1.394(5) . ?
C14 H14 0.9300 . ?
C15 C16 1.437(5) . ?
C15 C19 1.438(5) . ?
C16 C17 1.413(5) . ?
C17 C18 1.371(5) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C19 H19 0.9300 . ?
C20 C21 1.376(5) . ?
C20 H20 0.9300 . ?
C21 C22 1.371(6) . ?
C21 H21 0.9300 . ?
C22 C23 1.359(6) . ?
C22 H22 0.9300 . ?
C23 C24 1.373(5) . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C25 C26 1.488(5) . ?
C26 C31 1.384(5) . ?
C26 C27 1.407(5) . ?
C27 C28 1.391(5) . ?
C27 C32 1.497(5) . ?
C28 C29 1.382(6) . ?
C28 H28 0.9300 . ?
C29 C30 1.365(6) . ?
C29 H29 0.9300 . ?
C30 C31 1.364(6) . ?
C30 H30 0.9300 . ?
C31 H31 0.9300 . ?
C32 C37 1.392(4) . ?
C32 C33 1.411(4) . ?
C33 C34 1.388(5) . ?
C33 C38 1.490(4) . ?
C34 C35 1.376(5) . ?
C34 H34 0.9300 . ?
C35 C36 1.378(5) . ?
C35 H35 0.9300 . ?
C36 C37 1.383(5) . ?
C36 H36 0.9300 . ?
C37 H37 0.9300 . ?
N100 C100 1.368(10) . ?
N100 C100 1.368(10) 2_755 ?
C100 C101 1.311(11) . ?
C100 H100 0.9300 . ?
C101 C102 1.324(10) . ?
C101 H101 0.9300 . ?
C102 H102 0.9300 . ?
loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N4 Cu2 O5 C16 1.7(3) . . . . ?
N6 Cu2 O5 C16 -175.9(3) . . . . ?
C25 N1 N2 C7 176.0(3) . . . . ?
C25 N1 N2 Cu1 -7.9(3) . . . . ?
C38 N3 N4 C19 178.7(3) . . . . ?
C38 N3 N4 Cu2 -6.4(3) . . . . ?
O2 N8 C1 C6 179.6(4) . . . . ?
O1 N8 C1 C6 0.8(6) . . . . ?
O2 N8 C1 C2 1.2(6) . . . . ?
O1 N8 C1 C2 -177.6(4) . . . . ?
C6 C1 C2 C3 -0.1(6) . . . . ?
N8 C1 C2 C3 178.3(3) . . . . ?
C1 C2 C3 C4 -1.0(6) . . . . ?
Cu1 O8 C4 C3 -175.1(3) . . . . ?
Cu1 O8 C4 C5 5.7(5) . . . . ?
C2 C3 C4 O8 -177.5(3) . . . . ?
C2 C3 C4 C5 1.9(5) . . . . ?
O8 C4 C5 C6 177.5(3) . . . . ?
C3 C4 C5 C6 -1.8(5) . . . . ?
O8 C4 C5 C7 0.9(5) . . . . ?
C3 C4 C5 C7 -178.4(3) . . . . ?
C2 C1 C6 C5 0.1(6) . . . . ?
N8 C1 C6 C5 -178.2(3) . . . . ?
C4 C5 C6 C1 0.8(5) . . . . ?
C7 C5 C6 C1 177.6(3) . . . . ?
N1 N2 C7 C5 174.7(3) . . . . ?
Cu1 N2 C7 C5 -0.9(5) . . . . ?
C6 C5 C7 N2 179.9(3) . . . . ?
C4 C5 C7 N2 -3.4(6) . . . . ?
C12 N5 C8 C9 -0.7(6) . . . . ?
Cu1 N5 C8 C9 -177.4(3) . . . . ?
N5 C8 C9 C10 0.4(6) . . . . ?
C8 C9 C10 C11 -0.2(6) . . . . ?
C9 C10 C11 C12 0.3(6) . . . . ?
C8 N5 C12 C11 0.8(5) . . . . ?
Cu1 N5 C12 C11 177.7(3) . . . . ?
C10 C11 C12 N5 -0.7(6) . . . . ?
O4 N7 C13 C14 -179.1(4) . . . . ?
O3 N7 C13 C14 1.1(6) . . . . ?
O4 N7 C13 C18 2.9(6) . . . . ?
O3 N7 C13 C18 -177.0(4) . . . . ?
C18 C13 C14 C15 2.1(6) . . . . ?
N7 C13 C14 C15 -175.9(3) . . . . ?
C13 C14 C15 C16 0.8(5) . . . . ?
C13 C14 C15 C19 178.3(3) . . . . ?
Cu2 O5 C16 C17 180.0(2) . . . . ?
Cu2 O5 C16 C15 -0.2(5) . . . . ?
C14 C15 C16 O5 176.2(3) . . . . ?
C19 C15 C16 O5 -1.1(5) . . . . ?
C14 C15 C16 C17 -3.9(5) . . . . ?
C19 C15 C16 C17 178.7(3) . . . . ?
O5 C16 C17 C18 -175.7(3) . . . . ?
C15 C16 C17 C18 4.4(5) . . . . ?
C16 C17 C18 C13 -1.6(6) . . . . ?
C14 C13 C18 C17 -1.7(6) . . . . ?
N7 C13 C18 C17 176.3(3) . . . . ?
N3 N4 C19 C15 176.7(3) . . . . ?
Cu2 N4 C19 C15 2.5(5) . . . . ?
C14 C15 C19 N4 -177.5(3) . . . . ?
C16 C15 C19 N4 -0.1(5) . . . . ?
C24 N6 C20 C21 0.1(6) . . . . ?
Cu2 N6 C20 C21 -178.7(3) . . . . ?
N6 C20 C21 C22 0.6(6) . . . . ?
C20 C21 C22 C23 -0.1(6) . . . . ?
C21 C22 C23 C24 -1.1(6) . . . . ?
C20 N6 C24 C23 -1.4(6) . . . . ?
Cu2 N6 C24 C23 177.4(3) . . . . ?
C22 C23 C24 N6 1.9(7) . . . . ?
Cu1 O7 C25 N1 11.6(4) . . . . ?
Cu1 O7 C25 C26 -166.7(2) . . . . ?
N2 N1 C25 O7 -2.8(5) . . . . ?
N2 N1 C25 C26 175.6(3) . . . . ?
O7 C25 C26 C31 -141.3(3) . . . . ?
N1 C25 C26 C31 40.2(5) . . . . ?
O7 C25 C26 C27 39.3(5) . . . . ?
N1 C25 C26 C27 -139.2(3) . . . . ?
C31 C26 C27 C28 1.8(5) . . . . ?
C25 C26 C27 C28 -178.8(3) . . . . ?
C31 C26 C27 C32 -178.2(3) . . . . ?
C25 C26 C27 C32 1.2(5) . . . . ?
C26 C27 C28 C29 -0.9(6) . . . . ?
C32 C27 C28 C29 179.1(4) . . . . ?
C27 C28 C29 C30 -1.4(7) . . . . ?
C28 C29 C30 C31 2.9(8) . . . . ?
C29 C30 C31 C26 -2.1(7) . . . . ?
C27 C26 C31 C30 -0.3(6) . . . . ?
C25 C26 C31 C30 -179.7(4) . . . . ?
C28 C27 C32 C37 52.8(4) . . . . ?
C26 C27 C32 C37 -127.2(4) . . . . ?
C28 C27 C32 C33 -126.2(4) . . . . ?
C26 C27 C32 C33 53.9(5) . . . . ?
C37 C32 C33 C34 -0.3(5) . . . . ?
C27 C32 C33 C34 178.6(3) . . . . ?
C37 C32 C33 C38 179.2(3) . . . . ?
C27 C32 C33 C38 -1.9(5) . . . . ?
C32 C33 C34 C35 1.2(5) . . . . ?
C38 C33 C34 C35 -178.3(3) . . . . ?
C33 C34 C35 C36 -1.2(6) . . . . ?
C34 C35 C36 C37 0.4(6) . . . . ?
C35 C36 C37 C32 0.5(6) . . . . ?
C33 C32 C37 C36 -0.5(5) . . . . ?
C27 C32 C37 C36 -179.5(3) . . . . ?
Cu2 O6 C38 N3 8.9(4) . . . . ?
Cu2 O6 C38 C33 -169.2(2) . . . . ?
N4 N3 C38 O6 -1.8(4) . . . . ?
N4 N3 C38 C33 176.3(3) . . . . ?
C34 C33 C38 O6 -135.9(3) . . . . ?
C32 C33 C38 O6 44.6(4) . . . . ?
C34 C33 C38 N3 45.8(4) . . . . ?
C32 C33 C38 N3 -133.7(3) . . . . ?
C100 N100 C100 C101 -1.7(6) 2_755 . . . ?
N100 C100 C101 C102 3.6(12) . . . . ?
C100 C101 C102 C101 -1.8(6) . . . 2_755 ?
