#------------------------------------------------------------------------------
#$Date: 2025-11-05 06:01:26 +0200 (Wed, 05 Nov 2025) $
#$Revision: 303187 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/25/12/7251228.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_7251228
loop_
_publ_author_name
'Kumari, Pratima'
'Kumar, Aman'
'Kataria, Ramesh'
'Kaushik, Navin Kumar'
'Ahmed, Mukhtar'
'Ansari, Azaj'
Ekta,
'Brahma, Mettle'
'Maruthi, Mulaka'
'Babu, Yangala Sudheer'
'Singh, Bijender'
'Kumar, Vinod'
_publ_section_title
;
 Synthesis, characterization and biological studies of pyrazole-linked
 Schiff bases and their copper(ii) complexes as potential therapeutics
;
_journal_issue                   50
_journal_name_full               'RSC Advances'
_journal_page_first              42299
_journal_page_last               42314
_journal_paper_doi               10.1039/D5RA06008G
_journal_volume                  15
_journal_year                    2025
_chemical_formula_moiety         '2(C27 H24 Br Cu N5 O5), 5(H2 O)'
_chemical_formula_sum            'C54 H58 Br2 Cu2 N10 O15'
_chemical_formula_weight         1374.00
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2025-06-25
_audit_creation_method
;
Olex2 1.5-ac5-024
(compiled 2022.04.12 svn.rca3783a0 for Rigaku Oxford Diffraction, GUI svn.r6498)
;
_audit_update_record
;
2025-06-26 deposited with the CCDC.	2025-10-20 downloaded from the CCDC.
;
_cell_angle_alpha                102.979(3)
_cell_angle_beta                 109.334(4)
_cell_angle_gamma                107.627(4)
_cell_formula_units_Z            2
_cell_length_a                   14.0326(6)
_cell_length_b                   15.3151(6)
_cell_length_c                   15.7791(6)
_cell_measurement_reflns_used    14925
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      26.3210
_cell_measurement_theta_min      3.3800
_cell_volume                     2843.7(3)
_computing_cell_refinement       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_collection       'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_data_reduction        'CrysAlisPro 1.171.42.90a (Rigaku OD, 2023)'
_computing_molecular_graphics    'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5-ac5-024 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2017/1 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_detector                 'Hybrid Pixel Array Detector'
_diffrn_detector_area_resol_mean 10.0000
_diffrn_detector_type            HyPix3000
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω     -2.00  55.00   0.50   13.86    --   -9.32  67.00  73.00  114
  2  ω    -41.00  -6.00   0.50   13.86    --   -9.32 -67.00 -60.00   70
  3  ω    -53.00  15.00   0.50   13.86    --    9.60 -67.00 -60.00  136
  4  ω     -7.00  24.00   0.50   13.86    --    9.60  67.00  73.00   62
  5  ω    -33.00  36.00   0.50   13.86    --   -9.32  77.00 -30.00  138
  6  ω    -14.00  18.00   0.50   13.86    --   -9.32 -97.00-168.55   64
  7  ω    -41.00 -15.00   0.50   13.86    --   -9.32 -77.00-150.00   52
  8  ω    -72.00   9.00   0.50   13.86    --   -9.32 -57.00-150.00  162
  9  ω    -24.00  42.00   0.50   13.86    --   -9.32  77.00 120.00  132
 10  ω     28.00  56.00   0.50   13.86    --    9.60-125.00-150.00   56
 11  ω    -54.00  22.00   0.50   13.86    --    9.60 -38.00   0.00  152
 12  ω      9.00  56.00   0.50   13.86    --    9.60-125.00-180.00   94
 13  ω    -34.00  -9.00   0.50   13.86    --    9.60 129.00 -27.14   50
 14  ω    -32.00  -6.00   0.50   13.86    --    9.60 123.00 -59.36   52
 15  ω      7.00  56.00   0.50   13.86    --    9.60-125.00  90.00   98
 16  ω    -32.00   8.00   0.50   13.86    --    9.60 -57.00 150.00   80
 17  ω    -46.00  -4.00   0.50   13.86    --    9.60 -38.00 -30.00   84
 18  ω      7.00  56.00   0.50   13.86    --    9.60-125.00 150.00   98
 19  ω    -46.00  12.00   0.50   13.86    --    9.60 -38.00-150.00  116
 20  ω      1.00  26.00   0.50   13.86    --    9.60  38.00   0.00   50
 21  ω    -10.00  23.00   0.50   13.86    --    9.60 -38.00 150.00   66
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type
'SuperNova, Single source at offset/far, HyPix3000'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      -0.0058276000
_diffrn_orient_matrix_UB_12      0.0275439000
_diffrn_orient_matrix_UB_13      0.0391252000
_diffrn_orient_matrix_UB_21      0.0420240000
_diffrn_orient_matrix_UB_22      0.0431473000
_diffrn_orient_matrix_UB_23      0.0046804000
_diffrn_orient_matrix_UB_31      -0.0406203000
_diffrn_orient_matrix_UB_32      0.0097752000
_diffrn_orient_matrix_UB_33      -0.0325164000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0904
_diffrn_reflns_av_unetI/netI     0.1493
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_number            50678
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.149
_diffrn_reflns_theta_min         3.247
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Mo) X-ray Source'
_exptl_absorpt_coefficient_mu    2.230
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.63656
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.42.90a (Rigaku Oxford Diffraction, 2023)
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.605
_exptl_crystal_description       needle
_exptl_crystal_F_000             1400
_exptl_crystal_size_max          0.008
_exptl_crystal_size_mid          0.006
_exptl_crystal_size_min          0.005
_refine_diff_density_max         0.611
_refine_diff_density_min         -0.810
_refine_diff_density_rms         0.107
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.008
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     771
_refine_ls_number_reflns         11920
_refine_ls_number_restraints     0
_refine_ls_restrained_S_all      1.008
_refine_ls_R_factor_all          0.1905
_refine_ls_R_factor_gt           0.0733
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0884P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1612
_refine_ls_wR_factor_ref         0.2034
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5161
_reflns_number_total             11920
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d5ra06008g2.cif
_cod_data_source_block           Complex-4c
_cod_original_cell_volume        2843.7(2)
_cod_database_code               7251228
_shelx_shelxl_version_number     2017/1
_chemical_oxdiff_formula         'C H N O Cu Br'
_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.
;
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
2. Rigid bond restraints
 O8
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
3.a Free rotating group:
 O6(H6A,H6B), O8(H8D,H8E), O7(H7A,H7B), O10(H10A,H10B), O9(H9A,H9B)
3.b Aromatic/amide H refined with riding coordinates:
 C24A(H24A), C24(H24), C17A(H17A), C16A(H16A), C13A(H13A), C17(H17),
 C14A(H14A), C2A(H2A), C16(H16), C14(H14), C2(H2), C25(H25), C13(H13),
 C19A(H19A), C25A(H25A), C23(H23), C19(H19), C23A(H23A), C22A(H22A), C20(H20),
 C22(H22), C21(H21), C20A(H20A), C21A(H21A)
3.c Idealised Me refined as rotating group:
 C4A(H4AA,H4AB,H4AC), C8A(H8AA,H8AB,H8AC), C8(H8A,H8B,H8C), C4(H4A,H4B,H4C),
 C27A(H27A,H27B,H27C), C26A(H26A,H26B,H26C), C27(H27D,H27E,H27F), C26(H26D,H26E,
 H26F)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.477
_oxdiff_exptl_absorpt_empirical_full_min 0.676
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1A Cu 0.10312(6) 0.34468(5) 0.62228(5) 0.0365(2) Uani 1 1 d . . . . .
Cu1 Cu 1.31812(6) 0.66238(5) 0.85569(6) 0.0375(2) Uani 1 1 d . . . . .
Br1A Br 0.54662(7) 0.92426(6) 0.61880(7) 0.0821(3) Uani 1 1 d . . . . .
Br1 Br 0.85226(7) 0.06936(6) 0.84029(7) 0.0853(3) Uani 1 1 d . . . . .
O4 O 1.3854(3) 0.5725(3) 0.8695(3) 0.0385(10) Uani 1 1 d . . . . .
O4A O 0.0342(3) 0.4338(3) 0.6190(3) 0.0366(10) Uani 1 1 d . . . . .
O1 O 1.2498(3) 0.7511(3) 0.8528(3) 0.0379(10) Uani 1 1 d . . . . .
O1A O 0.1771(3) 0.2610(3) 0.6243(3) 0.0441(11) Uani 1 1 d . . . . .
O2A O 0.4801(3) 0.2981(3) 0.6413(3) 0.0462(12) Uani 1 1 d . . . . .
O5A O -0.0264(3) 0.2355(3) 0.6043(3) 0.0500(12) Uani 1 1 d . . . . .
O5 O 1.4503(3) 0.7648(3) 0.8653(3) 0.0491(12) Uani 1 1 d . . . . .
O2 O 0.9618(3) 0.7344(3) 0.8653(3) 0.0446(11) Uani 1 1 d . . . . .
N1A N 0.2254(4) 0.4523(3) 0.6344(3) 0.0325(12) Uani 1 1 d . . . . .
N4A N -0.0523(4) 0.6669(3) 0.6129(3) 0.0317(12) Uani 1 1 d . . . . .
N1 N 1.1973(4) 0.5626(3) 0.8553(3) 0.0321(12) Uani 1 1 d . . . . .
N2A N 0.2051(4) 0.5366(3) 0.6359(3) 0.0336(12) Uani 1 1 d . . . . .
N3 N 1.3697(4) 0.2731(3) 0.8763(3) 0.0357(13) Uani 1 1 d . . . . .
N3A N 0.0371(4) 0.7311(3) 0.6110(3) 0.0350(12) Uani 1 1 d . . . . .
N4 N 1.4665(4) 0.3395(4) 0.8845(3) 0.0345(12) Uani 1 1 d . . . . .
O3A O 0.5306(4) 0.4486(3) 0.6464(4) 0.0588(14) Uani 1 1 d . . . . .
O3 O 0.9013(3) 0.5813(3) 0.8507(4) 0.0634(15) Uani 1 1 d . . . . .
N2 N 1.2155(4) 0.4785(3) 0.8587(3) 0.0330(12) Uani 1 1 d . . . . .
N5 N 1.6290(4) 0.8282(4) 0.8970(4) 0.0453(14) Uani 1 1 d . . . . .
N5A N -0.1840(4) 0.1721(4) 0.6185(4) 0.0462(14) Uani 1 1 d . . . . .
O6 O 0.7410(4) 0.4180(4) 0.6709(4) 0.0682(14) Uani 1 1 d G . . . .
H6A H 0.780351 0.463082 0.726208 0.102 Uiso 1 1 d G U . . .
H6B H 0.680222 0.424326 0.651116 0.102 Uiso 1 1 d G U . . .
C9A C 0.1020(5) 0.5159(4) 0.6250(4) 0.0302(14) Uani 1 1 d . . . . .
O8 O -0.4067(4) 0.0383(4) 0.0821(4) 0.0817(18) Uani 1 1 d G . . . .
H8D H -0.366899 0.095891 0.088590 0.122 Uiso 1 1 d G U . . .
H8E H -0.360567 0.014742 0.104451 0.122 Uiso 1 1 d G U . . .
C12A C 0.2131(5) 0.7415(4) 0.6146(4) 0.0310(15) Uani 1 1 d . . . . .
C12 C 1.1891(5) 0.2626(4) 0.8588(4) 0.0325(15) Uani 1 1 d . . . . .
C6 C 1.0838(5) 0.6516(4) 0.8580(4) 0.0321(15) Uani 1 1 d . . . . .
C24A C -0.0402(5) 0.5839(4) 0.6178(4) 0.0325(15) Uani 1 1 d . . . . .
H24A H -0.091425 0.530529 0.620388 0.039 Uiso 1 1 calc R U . . .
C11A C 0.1058(5) 0.6876(4) 0.6140(4) 0.0310(15) Uani 1 1 d . . . . .
C6A C 0.3486(4) 0.3729(4) 0.6378(4) 0.0321(15) Uani 1 1 d . . . . .
C1A C 0.2754(5) 0.2808(4) 0.6303(4) 0.0342(15) Uani 1 1 d . . . . .
C24 C 1.4585(5) 0.4243(4) 0.8832(4) 0.0343(15) Uani 1 1 d . . . . .
H24 H 1.513782 0.479638 0.887639 0.041 Uiso 1 1 calc R U . . .
C10A C 0.0602(5) 0.5910(4) 0.6185(4) 0.0304(14) Uani 1 1 d . . . . .
C7 C 1.1060(5) 0.5645(4) 0.8591(4) 0.0346(15) Uani 1 1 d . . . . .
C1 C 1.1566(5) 0.7384(4) 0.8573(4) 0.0314(14) Uani 1 1 d . . . . .
C7A C 0.3235(5) 0.4582(4) 0.6393(4) 0.0333(15) Uani 1 1 d . . . . .
C10 C 1.3556(5) 0.4159(4) 0.8743(4) 0.0302(14) Uani 1 1 d . . . . .
C18A C -0.1426(5) 0.6924(5) 0.6128(4) 0.0378(16) Uani 1 1 d . . . . .
C9 C 1.3159(5) 0.4923(4) 0.8664(4) 0.0336(15) Uani 1 1 d . . . . .
C17A C 0.2781(5) 0.8358(4) 0.6790(4) 0.0381(16) Uani 1 1 d . . . . .
H17A H 0.254989 0.863310 0.722992 0.046 Uiso 1 1 calc R U . . .
C5A C 0.4566(5) 0.3795(5) 0.6407(4) 0.0420(17) Uani 1 1 d . . . . .
O7 O 0.6875(5) 0.5884(5) 0.8368(4) 0.0866(17) Uani 1 1 d G . . . .
H7A H 0.639124 0.548550 0.780880 0.130 Uiso 1 1 d G U . . .
H7B H 0.748944 0.591861 0.836288 0.130 Uiso 1 1 d G U . . .
C11 C 1.3011(5) 0.3181(4) 0.8697(4) 0.0311(14) Uani 1 1 d . . . . .
O10 O -0.1141(5) 0.0464(4) 0.3585(4) 0.092(2) Uani 1 1 d G . . . .
H10A H -0.089000 0.102961 0.355281 0.138 Uiso 1 1 d G U . . .
H10B H -0.061844 0.047380 0.405828 0.138 Uiso 1 1 d G U . . .
C18 C 1.5567(5) 0.3142(5) 0.8925(4) 0.0349(15) Uani 1 1 d . . . . .
C16A C 0.3757(5) 0.8900(4) 0.6801(4) 0.0386(16) Uani 1 1 d . . . . .
H16A H 0.417955 0.954371 0.723310 0.046 Uiso 1 1 calc R U . . .
C13A C 0.2516(5) 0.7002(4) 0.5522(4) 0.0390(16) Uani 1 1 d . . . . .
H13A H 0.209935 0.635446 0.509750 0.047 Uiso 1 1 calc R U . . .
C17 C 1.1268(5) 0.1699(4) 0.7908(4) 0.0388(16) Uani 1 1 d . . . . .
H17 H 1.152977 0.145586 0.747881 0.047 Uiso 1 1 calc R U . . .
C5 C 0.9783(5) 0.6479(5) 0.8564(4) 0.0393(16) Uani 1 1 d . . . . .
C15A C 0.4114(5) 0.8479(5) 0.6161(5) 0.0425(17) Uani 1 1 d . . . . .
C15 C 0.9888(5) 0.1499(5) 0.8470(5) 0.0440(17) Uani 1 1 d . . . . .
C14A C 0.3506(5) 0.7537(4) 0.5524(5) 0.0405(16) Uani 1 1 d . . . . .
H14A H 0.375233 0.725991 0.509806 0.049 Uiso 1 1 calc R U . . .
C2A C 0.3097(5) 0.2029(5) 0.6330(4) 0.0421(17) Uani 1 1 d . . . . .
H2A H 0.261820 0.144136 0.630677 0.051 Uiso 1 1 calc R U . . .
C16 C 1.0277(5) 0.1125(5) 0.7844(5) 0.0435(17) Uani 1 1 d . . . . .
H16 H 0.986954 0.049206 0.738724 0.052 Uiso 1 1 calc R U . . .
C14 C 1.0469(5) 0.2431(5) 0.9139(5) 0.0432(17) Uani 1 1 d . . . . .
H14 H 1.018758 0.268061 0.954656 0.052 Uiso 1 1 calc R U . . .
C3A C 0.4101(6) 0.2128(5) 0.6389(4) 0.0423(17) Uani 1 1 d . . . . .
C2 C 1.1289(5) 0.8210(5) 0.8626(4) 0.0400(16) Uani 1 1 d . . . . .
H2 H 1.177196 0.878149 0.862642 0.048 Uiso 1 1 calc R U . . .
C25 C 1.5421(6) 0.7619(5) 0.8884(5) 0.0485(18) Uani 1 1 d . . . . .
H25 H 1.548177 0.706636 0.900539 0.058 Uiso 1 1 calc R U . . .
C13 C 1.1470(6) 0.2989(5) 0.9200(5) 0.0470(17) Uani 1 1 d . . . . .
H13 H 1.187671 0.362229 0.965757 0.056 Uiso 1 1 calc R U . . .
C19A C -0.1394(5) 0.7826(5) 0.6154(5) 0.0509(19) Uani 1 1 d . . . . .
H19A H -0.077879 0.829693 0.617076 0.061 Uiso 1 1 calc R U . . .
C25A C -0.0971(6) 0.2444(5) 0.6313(5) 0.0493(18) Uani 1 1 d . . . . .
H25A H -0.087200 0.307685 0.663201 0.059 Uiso 1 1 calc R U . . .
C23 C 1.6428(5) 0.3713(5) 0.8818(5) 0.0486(18) Uani 1 1 d . . . . .
H23 H 1.642744 0.428364 0.870605 0.058 Uiso 1 1 calc R U . . .
C3 C 1.0346(6) 0.8178(5) 0.8676(4) 0.0427(17) Uani 1 1 d . . . . .
C4A C 0.4591(5) 0.1402(5) 0.6454(5) 0.0530(19) Uani 1 1 d . . . . .
H4AA H 0.471384 0.120083 0.589176 0.079 Uiso 1 1 calc R U . . .
H4AB H 0.409346 0.083972 0.649367 0.079 Uiso 1 1 calc R U . . .
H4AC H 0.528315 0.169290 0.701790 0.079 Uiso 1 1 calc R U . . .
C19 C 1.5578(6) 0.2296(5) 0.9096(5) 0.0524(19) Uani 1 1 d . . . . .
H19 H 1.499768 0.189430 0.917980 0.063 Uiso 1 1 calc R U . . .
C23A C -0.2352(6) 0.6235(5) 0.6086(5) 0.056(2) Uani 1 1 d . . . . .
H23A H -0.238700 0.561112 0.605333 0.067 Uiso 1 1 calc R U . . .
O9 O -0.2839(6) -0.0501(4) 0.1723(5) 0.115(3) Uani 1 1 d G . . . .
H9A H -0.299693 -0.100524 0.125441 0.173 Uiso 1 1 d G U . . .
H9B H -0.301728 -0.073229 0.211702 0.173 Uiso 1 1 d G U . . .
C8A C 0.4050(5) 0.5528(4) 0.6499(5) 0.057(2) Uani 1 1 d . . . . .
H8AA H 0.470785 0.575449 0.708324 0.086 Uiso 1 1 calc R U . . .
H8AB H 0.373727 0.600515 0.652184 0.086 Uiso 1 1 calc R U . . .
H8AC H 0.423256 0.543601 0.595964 0.086 Uiso 1 1 calc R U . . .
C8 C 1.0302(6) 0.4794(5) 0.8685(6) 0.070(2) Uani 1 1 d . . . . .
H8A H 1.009780 0.502536 0.918742 0.105 Uiso 1 1 calc R U . . .
H8B H 1.066943 0.437626 0.884211 0.105 Uiso 1 1 calc R U . . .
H8C H 0.964998 0.442987 0.808774 0.105 Uiso 1 1 calc R U . . .
C22A C -0.3234(6) 0.6460(6) 0.6093(5) 0.065(2) Uani 1 1 d . . . . .
H22A H -0.385272 0.599266 0.607444 0.078 Uiso 1 1 calc R U . . .
C20 C 1.6461(7) 0.2054(6) 0.9139(5) 0.058(2) Uani 1 1 d . . . . .
H20 H 1.646462 0.148437 0.925129 0.069 Uiso 1 1 calc R U . . .
C22 C 1.7318(5) 0.3470(6) 0.8870(5) 0.062(2) Uani 1 1 d . . . . .
H22 H 1.790576 0.388142 0.880050 0.074 Uiso 1 1 calc R U . . .
C4 C 0.9980(6) 0.8992(5) 0.8776(5) 0.061(2) Uani 1 1 d . . . . .
H4A H 0.924288 0.877064 0.828763 0.092 Uiso 1 1 calc R U . . .
H4B H 1.047309 0.953301 0.870601 0.092 Uiso 1 1 calc R U . . .
H4C H 0.998755 0.920138 0.940044 0.092 Uiso 1 1 calc R U . . .
C21 C 1.7335(6) 0.2632(6) 0.9021(5) 0.062(2) Uani 1 1 d . . . . .
H21 H 1.791935 0.245624 0.904337 0.074 Uiso 1 1 calc R U . . .
C27A C -0.2085(6) 0.0716(5) 0.5664(5) 0.071(2) Uani 1 1 d . . . . .
H27A H -0.156482 0.070470 0.539647 0.107 Uiso 1 1 calc R U . . .
H27B H -0.282178 0.041397 0.515486 0.107 Uiso 1 1 calc R U . . .
H27C H -0.203255 0.036134 0.609611 0.107 Uiso 1 1 calc R U . . .
C20A C -0.2282(6) 0.8039(5) 0.6154(5) 0.065(2) Uani 1 1 d . . . . .
H20A H -0.225408 0.865761 0.617431 0.078 Uiso 1 1 calc R U . . .
C21A C -0.3192(6) 0.7370(6) 0.6126(5) 0.061(2) Uani 1 1 d . . . . .
H21A H -0.378039 0.752813 0.613022 0.073 Uiso 1 1 calc R U . . .
C26A C -0.2645(6) 0.1881(6) 0.6526(6) 0.074(2) Uani 1 1 d . . . . .
H26A H -0.270555 0.154463 0.696334 0.111 Uiso 1 1 calc R U . . .
H26B H -0.335350 0.163301 0.598738 0.111 Uiso 1 1 calc R U . . .
H26C H -0.240451 0.257210 0.685135 0.111 Uiso 1 1 calc R U . . .
C27 C 1.6288(6) 0.9173(6) 0.8812(7) 0.090(3) Uani 1 1 d . . . . .
H27D H 1.638513 0.917511 0.823815 0.135 Uiso 1 1 calc R U . . .
H27E H 1.688274 0.972992 0.935243 0.135 Uiso 1 1 calc R U . . .
H27F H 1.559555 0.920774 0.874102 0.135 Uiso 1 1 calc R U . . .
C26 C 1.7340(6) 0.8208(6) 0.9262(7) 0.101(3) Uani 1 1 d . . . . .
H26D H 1.785775 0.872150 0.987063 0.152 Uiso 1 1 calc R U . . .
H26E H 1.761587 0.827175 0.878717 0.152 Uiso 1 1 calc R U . . .
H26F H 1.724762 0.758100 0.932214 0.152 Uiso 1 1 calc R U . . .
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'
Br Br -0.2901 2.4595 '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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O4A Cu1A O5A 94.68(17) . . ?
O4A Cu1A N1A 83.60(18) . . ?
O1A Cu1A O4A 176.97(17) . . ?
O1A Cu1A O5A 88.22(17) . . ?
O1A Cu1A N1A 93.47(19) . . ?
N1A Cu1A O5A 177.15(18) . . ?
O4 Cu1 O5 94.03(17) . . ?
O4 Cu1 N1 83.21(18) . . ?
O1 Cu1 O4 174.51(17) . . ?
O1 Cu1 O5 88.69(17) . . ?
O1 Cu1 N1 93.79(18) . . ?
N1 Cu1 O5 175.59(19) . . ?
C9 O4 Cu1 109.9(4) . . ?
C9A O4A Cu1A 109.1(3) . . ?
C1 O1 Cu1 126.5(4) . . ?
C1A O1A Cu1A 127.3(4) . . ?
C3A O2A C5A 124.5(5) . . ?
C25A O5A Cu1A 124.5(4) . . ?
C25 O5 Cu1 124.4(4) . . ?
C3 O2 C5 123.5(5) . . ?
N2A N1A Cu1A 113.2(3) . . ?
C7A N1A Cu1A 130.2(4) . . ?
C7A N1A N2A 116.6(5) . . ?
N3A N4A C18A 120.5(5) . . ?
C24A N4A N3A 111.3(5) . . ?
C24A N4A C18A 128.1(5) . . ?
N2 N1 Cu1 113.0(3) . . ?
C7 N1 Cu1 129.9(4) . . ?
C7 N1 N2 116.8(5) . . ?
C9A N2A N1A 108.4(5) . . ?
C11 N3 N4 106.4(4) . . ?
C11A N3A N4A 106.0(4) . . ?
N3 N4 C18 120.6(5) . . ?
C24 N4 N3 110.5(5) . . ?
C24 N4 C18 128.9(5) . . ?
C9 N2 N1 109.8(5) . . ?
C25 N5 C27 121.7(5) . . ?
C25 N5 C26 122.3(6) . . ?
C26 N5 C27 115.9(6) . . ?
C25A N5A C27A 121.6(6) . . ?
C25A N5A C26A 121.7(6) . . ?
C27A N5A C26A 116.7(6) . . ?
H6A O6 H6B 104.6 . . ?
O4A C9A N2A 125.6(5) . . ?
O4A C9A C10A 116.3(5) . . ?
N2A C9A C10A 118.1(5) . . ?
H8D O8 H8E 104.5 . . ?
C17A C12A C11A 119.1(6) . . ?
C17A C12A C13A 118.3(5) . . ?
C13A C12A C11A 122.6(5) . . ?
C17 C12 C11 119.6(6) . . ?
C17 C12 C13 118.5(6) . . ?
C13 C12 C11 121.8(6) . . ?
C1 C6 C7 124.9(5) . . ?
C1 C6 C5 117.8(5) . . ?
C5 C6 C7 117.3(6) . . ?
N4A C24A H24A 125.5 . . ?
N4A C24A C10A 109.0(5) . . ?
C10A C24A H24A 125.5 . . ?
N3A C11A C12A 118.5(5) . . ?
N3A C11A C10A 111.0(5) . . ?
C10A C11A C12A 130.5(5) . . ?
C1A C6A C7A 125.3(5) . . ?
C1A C6A C5A 116.5(5) . . ?
C7A C6A C5A 118.2(5) . . ?
O1A C1A C6A 125.0(5) . . ?
O1A C1A C2A 114.2(5) . . ?
C2A C1A C6A 120.8(5) . . ?
N4 C24 H24 125.6 . . ?
N4 C24 C10 108.7(5) . . ?
C10 C24 H24 125.6 . . ?
C9A C10A C11A 133.0(5) . . ?
C24A C10A C9A 124.3(6) . . ?
C24A C10A C11A 102.7(5) . . ?
N1 C7 C6 119.3(5) . . ?
N1 C7 C8 118.9(5) . . ?
C6 C7 C8 121.8(5) . . ?
O1 C1 C6 125.3(5) . . ?
O1 C1 C2 115.0(5) . . ?
C6 C1 C2 119.7(5) . . ?
N1A C7A C6A 118.7(5) . . ?
N1A C7A C8A 118.9(5) . . ?
C6A C7A C8A 122.4(5) . . ?
C24 C10 C9 124.0(6) . . ?
C24 C10 C11 104.9(5) . . ?
C11 C10 C9 131.1(5) . . ?
C19A C18A N4A 121.6(6) . . ?
C19A C18A C23A 119.2(6) . . ?
C23A C18A N4A 119.2(6) . . ?
O4 C9 N2 124.0(5) . . ?
O4 C9 C10 115.9(5) . . ?
N2 C9 C10 120.1(5) . . ?
C12A C17A H17A 119.2 . . ?
C16A C17A C12A 121.5(6) . . ?
C16A C17A H17A 119.2 . . ?
O2A C5A C6A 117.4(6) . . ?
O3A C5A O2A 114.2(6) . . ?
O3A C5A C6A 128.3(6) . . ?
H7A O7 H7B 104.5 . . ?
N3 C11 C12 118.0(5) . . ?
N3 C11 C10 109.6(5) . . ?
C10 C11 C12 132.5(5) . . ?
H10A O10 H10B 104.5 . . ?
C23 C18 N4 120.3(6) . . ?
C23 C18 C19 118.7(6) . . ?
C19 C18 N4 120.9(6) . . ?
C17A C16A H16A 120.4 . . ?
C17A C16A C15A 119.2(6) . . ?
C15A C16A H16A 120.4 . . ?
C12A C13A H13A 119.4 . . ?
C14A C13A C12A 121.1(5) . . ?
C14A C13A H13A 119.4 . . ?
C12 C17 H17 119.2 . . ?
C16 C17 C12 121.5(6) . . ?
C16 C17 H17 119.2 . . ?
O2 C5 C6 117.2(6) . . ?
O3 C5 O2 112.7(5) . . ?
O3 C5 C6 130.0(6) . . ?
C16A C15A Br1A 118.5(5) . . ?
C14A C15A Br1A 120.3(5) . . ?
C14A C15A C16A 121.2(6) . . ?
C16 C15 Br1 118.9(5) . . ?
C14 C15 Br1 119.6(5) . . ?
C14 C15 C16 121.5(6) . . ?
C13A C14A H14A 120.7 . . ?
C15A C14A C13A 118.6(6) . . ?
C15A C14A H14A 120.7 . . ?
C1A C2A H2A 119.6 . . ?
C3A C2A C1A 120.9(6) . . ?
C3A C2A H2A 119.6 . . ?
C17 C16 C15 118.7(6) . . ?
C17 C16 H16 120.6 . . ?
C15 C16 H16 120.6 . . ?
C15 C14 H14 120.6 . . ?
C13 C14 C15 118.8(6) . . ?
C13 C14 H14 120.6 . . ?
O2A C3A C4A 112.8(6) . . ?
C2A C3A O2A 119.9(6) . . ?
C2A C3A C4A 127.3(6) . . ?
C1 C2 H2 119.5 . . ?
C3 C2 C1 121.1(6) . . ?
C3 C2 H2 119.5 . . ?
O5 C25 N5 125.3(6) . . ?
O5 C25 H25 117.4 . . ?
N5 C25 H25 117.4 . . ?
C12 C13 H13 119.5 . . ?
C14 C13 C12 120.9(6) . . ?
C14 C13 H13 119.5 . . ?
C18A C19A H19A 120.2 . . ?
C18A C19A C20A 119.5(7) . . ?
C20A C19A H19A 120.2 . . ?
O5A C25A N5A 124.7(7) . . ?
O5A C25A H25A 117.6 . . ?
N5A C25A H25A 117.6 . . ?
C18 C23 H23 119.2 . . ?
C18 C23 C22 121.6(7) . . ?
C22 C23 H23 119.2 . . ?
O2 C3 C4 113.0(6) . . ?
C2 C3 O2 120.3(6) . . ?
C2 C3 C4 126.7(7) . . ?
C3A C4A H4AA 109.5 . . ?
C3A C4A H4AB 109.5 . . ?
C3A C4A H4AC 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 109.5 . . ?
C18 C19 H19 120.3 . . ?
C20 C19 C18 119.3(7) . . ?
C20 C19 H19 120.3 . . ?
C18A C23A H23A 119.7 . . ?
C18A C23A C22A 120.7(6) . . ?
C22A C23A H23A 119.7 . . ?
H9A O9 H9B 104.4 . . ?
C7A C8A H8AA 109.5 . . ?
C7A C8A H8AB 109.5 . . ?
C7A C8A H8AC 109.5 . . ?
H8AA C8A H8AB 109.5 . . ?
H8AA C8A H8AC 109.5 . . ?
H8AB C8A H8AC 109.5 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C23A C22A H22A 120.1 . . ?
C21A C22A C23A 119.8(7) . . ?
C21A C22A H22A 120.1 . . ?
C19 C20 H20 119.0 . . ?
C21 C20 C19 121.9(7) . . ?
C21 C20 H20 119.0 . . ?
C23 C22 H22 119.8 . . ?
C21 C22 C23 120.4(7) . . ?
C21 C22 H22 119.8 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C20 C21 H21 121.0 . . ?
C22 C21 C20 117.9(7) . . ?
C22 C21 H21 121.0 . . ?
N5A C27A H27A 109.5 . . ?
N5A C27A H27B 109.5 . . ?
N5A C27A H27C 109.5 . . ?
H27A C27A H27B 109.5 . . ?
H27A C27A H27C 109.5 . . ?
H27B C27A H27C 109.5 . . ?
C19A C20A H20A 119.1 . . ?
C21A C20A C19A 121.8(7) . . ?
C21A C20A H20A 119.1 . . ?
C22A C21A H21A 120.5 . . ?
C20A C21A C22A 119.1(7) . . ?
C20A C21A H21A 120.5 . . ?
N5A C26A H26A 109.5 . . ?
N5A C26A H26B 109.5 . . ?
N5A C26A H26C 109.5 . . ?
H26A C26A H26B 109.5 . . ?
H26A C26A H26C 109.5 . . ?
H26B C26A H26C 109.5 . . ?
N5 C27 H27D 109.5 . . ?
N5 C27 H27E 109.5 . . ?
N5 C27 H27F 109.5 . . ?
H27D C27 H27E 109.5 . . ?
H27D C27 H27F 109.5 . . ?
H27E C27 H27F 109.5 . . ?
N5 C26 H26D 109.5 . . ?
N5 C26 H26E 109.5 . . ?
N5 C26 H26F 109.5 . . ?
H26D C26 H26E 109.5 . . ?
H26D C26 H26F 109.5 . . ?
H26E C26 H26F 109.5 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1A O4A 1.897(4) . ?
Cu1A O1A 1.877(4) . ?
Cu1A O5A 1.945(4) . ?
Cu1A N1A 1.904(5) . ?
Cu1 O4 1.902(4) . ?
Cu1 O1 1.885(4) . ?
Cu1 O5 1.967(4) . ?
Cu1 N1 1.904(5) . ?
Br1A C15A 1.885(6) . ?
Br1 C15 1.892(6) . ?
O4 C9 1.295(6) . ?
O4A C9A 1.287(6) . ?
O1 C1 1.292(6) . ?
O1A C1A 1.285(6) . ?
O2A C5A 1.384(7) . ?
O2A C3A 1.359(7) . ?
O5A C25A 1.233(7) . ?
O5 C25 1.236(7) . ?
O2 C5 1.397(7) . ?
O2 C3 1.357(7) . ?
N1A N2A 1.401(6) . ?
N1A C7A 1.326(7) . ?
N4A N3A 1.353(6) . ?
N4A C24A 1.348(7) . ?
N4A C18A 1.433(7) . ?
N1 N2 1.397(6) . ?
N1 C7 1.311(7) . ?
N2A C9A 1.325(7) . ?
N3 N4 1.373(6) . ?
N3 C11 1.334(6) . ?
N3A C11A 1.322(7) . ?
N4 C24 1.342(7) . ?
N4 C18 1.407(7) . ?
O3A C5A 1.197(7) . ?
O3 C5 1.201(7) . ?
N2 C9 1.319(7) . ?
N5 C25 1.271(7) . ?
N5 C27 1.441(8) . ?
N5 C26 1.440(8) . ?
N5A C25A 1.294(7) . ?
N5A C27A 1.444(8) . ?
N5A C26A 1.462(8) . ?
O6 H6A 0.8503 . ?
O6 H6B 0.8485 . ?
C9A C10A 1.449(8) . ?
O8 H8D 0.8502 . ?
O8 H8E 0.8499 . ?
C12A C11A 1.479(8) . ?
C12A C17A 1.371(8) . ?
C12A C13A 1.392(8) . ?
C12 C11 1.473(8) . ?
C12 C17 1.369(8) . ?
C12 C13 1.387(8) . ?
C6 C7 1.462(8) . ?
C6 C1 1.415(8) . ?
C6 C5 1.456(8) . ?
C24A H24A 0.9300 . ?
C24A C10A 1.376(7) . ?
C11A C10A 1.451(8) . ?
C6A C1A 1.423(8) . ?
C6A C7A 1.449(7) . ?
C6A C5A 1.473(8) . ?
C1A C2A 1.420(8) . ?
C24 H24 0.9300 . ?
C24 C10 1.366(7) . ?
C7 C8 1.484(8) . ?
C1 C2 1.425(8) . ?
C7A C8A 1.482(8) . ?
C10 C9 1.451(7) . ?
C10 C11 1.433(8) . ?
C18A C19A 1.361(8) . ?
C18A C23A 1.375(9) . ?
C17A H17A 0.9300 . ?
C17A C16A 1.362(8) . ?
O7 H7A 0.8501 . ?
O7 H7B 0.8504 . ?
O10 H10A 0.8498 . ?
O10 H10B 0.8499 . ?
C18 C23 1.348(8) . ?
C18 C19 1.385(8) . ?
C16A H16A 0.9300 . ?
C16A C15A 1.387(8) . ?
C13A H13A 0.9300 . ?
C13A C14A 1.382(8) . ?
C17 H17 0.9300 . ?
C17 C16 1.358(8) . ?
C15A C14A 1.362(8) . ?
C15 C16 1.375(8) . ?
C15 C14 1.366(8) . ?
C14A H14A 0.9300 . ?
C2A H2A 0.9300 . ?
C2A C3A 1.340(8) . ?
C16 H16 0.9300 . ?
C14 H14 0.9300 . ?
C14 C13 1.364(8) . ?
C3A C4A 1.479(8) . ?
C2 H2 0.9300 . ?
C2 C3 1.339(8) . ?
C25 H25 0.9300 . ?
C13 H13 0.9300 . ?
C19A H19A 0.9300 . ?
C19A C20A 1.379(9) . ?
C25A H25A 0.9300 . ?
C23 H23 0.9300 . ?
C23 C22 1.390(8) . ?
C3 C4 1.482(8) . ?
C4A H4AA 0.9600 . ?
C4A H4AB 0.9600 . ?
C4A H4AC 0.9600 . ?
C19 H19 0.9300 . ?
C19 C20 1.382(9) . ?
C23A H23A 0.9300 . ?
C23A C22A 1.383(8) . ?
O9 H9A 0.8502 . ?
O9 H9B 0.8499 . ?
C8A H8AA 0.9600 . ?
C8A H8AB 0.9600 . ?
C8A H8AC 0.9600 . ?
C8 H8A 0.9600 . ?
C8 H8B 0.9600 . ?
C8 H8C 0.9600 . ?
C22A H22A 0.9300 . ?
C22A C21A 1.365(9) . ?
C20 H20 0.9300 . ?
C20 C21 1.374(10) . ?
C22 H22 0.9300 . ?
C22 C21 1.362(9) . ?
C4 H4A 0.9600 . ?
C4 H4B 0.9600 . ?
C4 H4C 0.9600 . ?
C21 H21 0.9300 . ?
C27A H27A 0.9600 . ?
C27A H27B 0.9600 . ?
C27A H27C 0.9600 . ?
C20A H20A 0.9300 . ?
C20A C21A 1.354(9) . ?
C21A H21A 0.9300 . ?
C26A H26A 0.9600 . ?
C26A H26B 0.9600 . ?
C26A H26C 0.9600 . ?
C27 H27D 0.9600 . ?
C27 H27E 0.9600 . ?
C27 H27F 0.9600 . ?
C26 H26D 0.9600 . ?
C26 H26E 0.9600 . ?
C26 H26F 0.9600 . ?
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
Cu1A O4A C9A N2A -2.7(7) . . . . ?
Cu1A O4A C9A C10A 176.9(4) . . . . ?
Cu1A O1A C1A C6A 0.8(9) . . . . ?
Cu1A O1A C1A C2A 178.3(4) . . . . ?
Cu1A O5A C25A N5A 179.2(4) . . . . ?
Cu1A N1A N2A C9A -2.1(5) . . . . ?
Cu1A N1A C7A C6A -1.6(8) . . . . ?
Cu1A N1A C7A C8A -179.3(4) . . . . ?
Cu1 O4 C9 N2 -2.6(7) . . . . ?
Cu1 O4 C9 C10 178.9(4) . . . . ?
Cu1 O1 C1 C6 -5.0(8) . . . . ?
Cu1 O1 C1 C2 174.4(4) . . . . ?
Cu1 O5 C25 N5 -178.4(5) . . . . ?
Cu1 N1 N2 C9 3.2(6) . . . . ?
Cu1 N1 C7 C6 4.2(8) . . . . ?
Cu1 N1 C7 C8 -173.3(5) . . . . ?
Br1A C15A C14A C13A -179.7(4) . . . . ?
Br1 C15 C16 C17 -178.7(4) . . . . ?
Br1 C15 C14 C13 177.7(4) . . . . ?
O4A C9A C10A C24A 7.9(8) . . . . ?
O4A C9A C10A C11A -174.1(5) . . . . ?
O1 C1 C2 C3 -180.0(6) . . . . ?
O1A C1A C2A C3A 179.8(6) . . . . ?
O5A Cu1A O4A C9A -176.9(4) . . . . ?
O5A Cu1A O1A C1A 176.6(5) . . . . ?
O5 Cu1 O1 C1 -171.7(5) . . . . ?
N1A Cu1A O4A C9A 0.9(4) . . . . ?
N1A Cu1A O1A C1A -1.1(5) . . . . ?
N1A N2A C9A O4A 3.2(8) . . . . ?
N1A N2A C9A C10A -176.3(5) . . . . ?
N4A N3A C11A C12A -179.0(5) . . . . ?
N4A N3A C11A C10A -0.3(6) . . . . ?
N4A C24A C10A C9A 178.9(5) . . . . ?
N4A C24A C10A C11A 0.4(6) . . . . ?
N4A C18A C19A C20A -179.8(6) . . . . ?
N4A C18A C23A C22A 179.4(6) . . . . ?
N1 Cu1 O1 C1 4.6(5) . . . . ?
N1 N2 C9 O4 -0.4(8) . . . . ?
N1 N2 C9 C10 178.1(5) . . . . ?
N2A N1A C7A C6A -179.9(5) . . . . ?
N2A N1A C7A C8A 2.4(8) . . . . ?
N2A C9A C10A C24A -172.5(5) . . . . ?
N2A C9A C10A C11A 5.5(9) . . . . ?
N3 N4 C24 C10 0.2(7) . . . . ?
N3 N4 C18 C23 167.1(5) . . . . ?
N3 N4 C18 C19 -11.6(8) . . . . ?
N3A N4A C24A C10A -0.6(6) . . . . ?
N3A N4A C18A C19A -3.0(8) . . . . ?
N3A N4A C18A C23A 176.0(5) . . . . ?
N3A C11A C10A C9A -178.4(6) . . . . ?
N3A C11A C10A C24A 0.0(6) . . . . ?
N4 N3 C11 C12 179.2(5) . . . . ?
N4 N3 C11 C10 -0.4(6) . . . . ?
N4 C24 C10 C9 -177.3(5) . . . . ?
N4 C24 C10 C11 -0.4(7) . . . . ?
N4 C18 C23 C22 -178.4(6) . . . . ?
N4 C18 C19 C20 177.9(6) . . . . ?
N2 N1 C7 C6 178.6(5) . . . . ?
N2 N1 C7 C8 1.1(8) . . . . ?
C12A C11A C10A C9A 0.1(11) . . . . ?
C12A C11A C10A C24A 178.5(6) . . . . ?
C12A C17A C16A C15A -1.6(9) . . . . ?
C12A C13A C14A C15A 1.0(9) . . . . ?
C12 C17 C16 C15 1.3(9) . . . . ?
C6 C1 C2 C3 -0.5(9) . . . . ?
C24A N4A N3A C11A 0.6(6) . . . . ?
C24A N4A C18A C19A 174.5(6) . . . . ?
C24A N4A C18A C23A -6.5(9) . . . . ?
C11A C12A C17A C16A -177.5(5) . . . . ?
C11A C12A C13A C14A 177.8(5) . . . . ?
C6A C1A C2A C3A -2.7(9) . . . . ?
C1A C6A C7A N1A 0.8(9) . . . . ?
C1A C6A C7A C8A 178.4(6) . . . . ?
C1A C6A C5A O2A -3.6(8) . . . . ?
C1A C6A C5A O3A 179.7(6) . . . . ?
C1A C2A C3A O2A -0.7(9) . . . . ?
C1A C2A C3A C4A 178.0(6) . . . . ?
C24 N4 C18 C23 -12.8(9) . . . . ?
C24 N4 C18 C19 168.6(6) . . . . ?
C24 C10 C9 O4 -0.9(9) . . . . ?
C24 C10 C9 N2 -179.5(6) . . . . ?
C24 C10 C11 N3 0.4(7) . . . . ?
C24 C10 C11 C12 -179.1(6) . . . . ?
C7 N1 N2 C9 -172.1(5) . . . . ?
C7 C6 C1 O1 3.5(10) . . . . ?
C7 C6 C1 C2 -175.9(5) . . . . ?
C7 C6 C5 O2 173.6(5) . . . . ?
C7 C6 C5 O3 -4.5(10) . . . . ?
C1 C6 C7 N1 -3.0(9) . . . . ?
C1 C6 C7 C8 174.5(6) . . . . ?
C1 C6 C5 O2 -7.1(8) . . . . ?
C1 C6 C5 O3 174.8(6) . . . . ?
C1 C2 C3 O2 -1.6(10) . . . . ?
C1 C2 C3 C4 177.2(6) . . . . ?
C7A N1A N2A C9A 176.5(5) . . . . ?
C7A C6A C1A O1A -0.4(10) . . . . ?
C7A C6A C1A C2A -177.7(5) . . . . ?
C7A C6A C5A O2A 178.6(5) . . . . ?
C7A C6A C5A O3A 1.9(10) . . . . ?
C18A N4A N3A C11A 178.5(5) . . . . ?
C18A N4A C24A C10A -178.3(5) . . . . ?
C18A C19A C20A C21A -0.2(11) . . . . ?
C18A C23A C22A C21A 1.0(11) . . . . ?
C9 C10 C11 N3 177.1(6) . . . . ?
C9 C10 C11 C12 -2.4(11) . . . . ?
C17A C12A C11A N3A 50.0(8) . . . . ?
C17A C12A C11A C10A -128.4(6) . . . . ?
C17A C12A C13A C14A -2.5(8) . . . . ?
C17A C16A C15A Br1A 180.0(4) . . . . ?
C17A C16A C15A C14A 0.0(9) . . . . ?
C5A O2A C3A C2A 1.8(9) . . . . ?
C5A O2A C3A C4A -177.0(5) . . . . ?
C5A C6A C1A O1A -178.0(5) . . . . ?
C5A C6A C1A C2A 4.7(8) . . . . ?
C5A C6A C7A N1A 178.3(5) . . . . ?
C5A C6A C7A C8A -4.0(9) . . . . ?
C11 N3 N4 C24 0.1(6) . . . . ?
C11 N3 N4 C18 -179.7(5) . . . . ?
C11 C12 C17 C16 173.6(5) . . . . ?
C11 C12 C13 C14 -174.5(5) . . . . ?
C11 C10 C9 O4 -177.0(5) . . . . ?
C11 C10 C9 N2 4.4(10) . . . . ?
C18 N4 C24 C10 180.0(5) . . . . ?
C18 C23 C22 C21 0.8(11) . . . . ?
C18 C19 C20 C21 0.2(11) . . . . ?
C16A C15A C14A C13A 0.2(9) . . . . ?
C13A C12A C11A N3A -130.3(6) . . . . ?
C13A C12A C11A C10A 51.3(9) . . . . ?
C13A C12A C17A C16A 2.8(9) . . . . ?
C17 C12 C11 N3 -49.0(8) . . . . ?
C17 C12 C11 C10 130.5(7) . . . . ?
C17 C12 C13 C14 1.2(9) . . . . ?
C5 O2 C3 C2 -0.9(9) . . . . ?
C5 O2 C3 C4 -179.9(5) . . . . ?
C5 C6 C7 N1 176.3(5) . . . . ?
C5 C6 C7 C8 -6.2(9) . . . . ?
C5 C6 C1 O1 -175.7(5) . . . . ?
C5 C6 C1 C2 4.9(8) . . . . ?
C15 C14 C13 C12 0.7(9) . . . . ?
C16 C15 C14 C13 -1.7(9) . . . . ?
C14 C15 C16 C17 0.7(9) . . . . ?
C3A O2A C5A O3A 177.6(6) . . . . ?
C3A O2A C5A C6A 0.4(8) . . . . ?
C13 C12 C11 N3 126.6(6) . . . . ?
C13 C12 C11 C10 -53.9(9) . . . . ?
C13 C12 C17 C16 -2.2(9) . . . . ?
C19A C18A C23A C22A -1.5(10) . . . . ?
C19A C20A C21A C22A -0.3(12) . . . . ?
C23 C18 C19 C20 -0.7(10) . . . . ?
C23 C22 C21 C20 -1.3(11) . . . . ?
C3 O2 C5 O3 -176.2(6) . . . . ?
C3 O2 C5 C6 5.3(8) . . . . ?
C19 C18 C23 C22 0.3(10) . . . . ?
C19 C20 C21 C22 0.8(11) . . . . ?
C23A C18A C19A C20A 1.1(10) . . . . ?
C23A C22A C21A C20A -0.1(12) . . . . ?
C27A N5A C25A O5A -2.4(10) . . . . ?
C26A N5A C25A O5A 180.0(6) . . . . ?
C27 N5 C25 O5 0.9(11) . . . . ?
C26 N5 C25 O5 178.7(7) . . . . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 0.000 0.000 0.500 33.6 9.5 '1 WATER'
