#------------------------------------------------------------------------------
#$Date: 2022-11-11 04:22:00 +0200 (Fri, 11 Nov 2022) $
#$Revision: 279226 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/24/58/7245802.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_7245802
loop_
_publ_author_name
'Umar, Q.'
'Huang, Y.'
'Nazeer, A.'
'Yin, H.'
'Zhang, J. C.'
'Luo, M.'
'Meng, X. G.'
_publ_section_title
;
 Synthesis, characterization and anticancer activities of Zn2+, Cu2+, Co2+
 and Ni2+ complexes involving chiral amino alcohols
;
_journal_issue                   49
_journal_name_full               'RSC Advances'
_journal_page_first              32119
_journal_page_last               32128
_journal_paper_doi               10.1039/D2RA05576G
_journal_volume                  12
_journal_year                    2022
_chemical_absolute_configuration ad
_chemical_formula_moiety         'C32 H43 Cl Cu2 N4 O9, Cl O4'
_chemical_formula_sum            'C32 H41 Cl2 Cu2 N4 O13'
_chemical_formula_weight         887.67
_space_group_crystal_system      orthorhombic
_space_group_IT_number           19
_space_group_name_Hall           'P 2ac 2ab'
_space_group_name_H-M_alt        'P 21 21 21'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2021-03-17
_audit_creation_method
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6272)
;
_audit_update_record
;
2022-03-12 deposited with the CCDC.	2022-10-27 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   9.1340(8)
_cell_length_b                   15.3961(13)
_cell_length_c                   28.660(3)
_cell_measurement_reflns_used    9726
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      48.07
_cell_measurement_theta_min      3.67
_cell_volume                     4030.4(6)
_computing_cell_refinement       'SAINT V8.40B (?, 2016)'
_computing_data_reduction        'SAINT V8.40B (?, 2016)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL  (Sheldrick, 2008)'
_computing_structure_solution    'XM  (Sheldrick, 2008)'
_diffrn_ambient_temperature      100.0
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           GaK\a
_diffrn_radiation_wavelength     1.34138
_diffrn_reflns_av_R_equivalents  0.1383
_diffrn_reflns_av_unetI/netI     0.0570
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -10
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            115086
_diffrn_reflns_point_group_measured_fraction_full 0.991
_diffrn_reflns_point_group_measured_fraction_max 0.991
_diffrn_reflns_theta_full        48.804
_diffrn_reflns_theta_max         48.804
_diffrn_reflns_theta_min         2.834
_diffrn_source_current           3.57
_diffrn_source_power             0.2497215
_diffrn_source_voltage           69.95
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    6.872
_exptl_absorpt_correction_T_max  0.7495
_exptl_absorpt_correction_T_min  0.3590
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'SADABS-2016/2 (Bruker,2016/2)'
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.463
_exptl_crystal_description       block
_exptl_crystal_F_000             1828
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_refine_diff_density_max         0.957
_refine_diff_density_min         -0.497
_refine_diff_density_rms         0.118
_refine_ls_abs_structure_details
;
 Flack x determined using 1612 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.019(7)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     458
_refine_ls_number_reflns         5905
_refine_ls_number_restraints     69
_refine_ls_restrained_S_all      1.057
_refine_ls_R_factor_all          0.1088
_refine_ls_R_factor_gt           0.0909
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1878P)²+5.3333P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2565
_refine_ls_wR_factor_ref         0.2746
_reflns_Friedel_coverage         0.756
_reflns_Friedel_fraction_full    0.988
_reflns_Friedel_fraction_max     0.988
_reflns_number_gt                4638
_reflns_number_total             5905
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2ra05576g2.cif
_cod_data_source_block           210316b_0m_a
_cod_database_code               7245802
_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.
;
_shelx_estimated_absorpt_t_max   0.609
_shelx_estimated_absorpt_t_min   0.493
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H,H) groups
 At 1.5 times of:
  All O(H) groups, All O(H,H) groups
2. Restrained distances
 O2A-H2AD
 0.87 with sigma of 0.01
 Cu2-H2AD
 2.71499 with sigma of 0.02
 C16A-H2AD
 1.932787 with sigma of 0.02
 O5S-O6S \\sim O5S-O8S \\sim O5S-O7S \\sim O6S-O8S \\sim O6S-O7S \\sim O8S-O7S
 with sigma of 0.04
 O1S-O3S \\sim O1S-O4S \\sim O1S-O2S \\sim O3S-O4S \\sim O3S-O2S \\sim O4S-O2S
 with sigma of 0.04
 Cl1-O1S \\sim Cl1-O3S \\sim Cl1-O4S \\sim Cl1-O2S
 with sigma of 0.02
 Cl2-O5S \\sim Cl2-O6S \\sim Cl2-O8S \\sim Cl2-O7S
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(O6S) \\sim Ueq, Uanis(O7S) \\sim Ueq, Uanis(O8S) \\sim Ueq, Uanis(O5S)
\\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
4.a Riding coordinates:
 O9S(H9SA,H9SB)
4.b Ternary CH refined with riding coordinates:
 C7(H7), C15(H15), C7A(H7A), C15A(H15A)
4.c Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C16(H16A,H16B), N1(H1A,H1B), N2(H2A,H2B), C16A(H16C,H16D),
 N1A(H1AA,H1AB), N2A(H2AB,H2AC)
4.d Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C10(H10), C11(H11), C12(H12),
 C13(H13), C14(H14), C2A(H2AA), C3A(H3A), C4A(H4A), C5A(H5A), C6A(H6A),
 C8A(H8AA), C10A(H10A), C11A(H11A), C12A(H12A), C13A(H13A), C14A(H14A)
4.e Fitted hexagon refined as free rotating group:
 C1(C2,C3,C4,C5,C6), C1A(C2A,C3A,C4A,C5A,C6A)
4.f Idealised tetrahedral OH refined as rotating group:
 O1(H1)
;
_smtbx_masks_void_probe_radius   1.2
_smtbx_masks_void_truncation_radius 1.2
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.4185(11) 0.9607(5) 0.5916(4) 0.083(4) Uani 1 1 d G . . . .
C2 C 0.4680(12) 1.0349(7) 0.5689(4) 0.093(4) Uani 1 1 d G . . . .
H2 H 0.535672 1.030049 0.543872 0.112 Uiso 1 1 calc R U . . .
C3 C 0.4185(17) 1.1162(5) 0.5829(5) 0.127(8) Uani 1 1 d G . . . .
H3 H 0.452299 1.166924 0.567401 0.152 Uiso 1 1 calc R U . . .
C4 C 0.3194(16) 1.1233(7) 0.6195(5) 0.140(10) Uani 1 1 d G . . . .
H4 H 0.285592 1.178836 0.629064 0.168 Uiso 1 1 calc R U . . .
C5 C 0.2699(12) 1.0490(10) 0.6422(4) 0.132(9) Uani 1 1 d G . . . .
H5 H 0.202258 1.053873 0.667199 0.159 Uiso 1 1 calc R U . . .
C6 C 0.3195(12) 0.9677(8) 0.6282(4) 0.098(5) Uani 1 1 d G . . . .
H6 H 0.285629 0.916996 0.643672 0.118 Uiso 1 1 calc R U . . .
C7 C 0.4633(16) 0.8717(9) 0.5759(6) 0.081(4) Uani 1 1 d . . . . .
H7 H 0.402183 0.828092 0.592914 0.097 Uiso 1 1 calc R U . . .
C8 C 0.6203(14) 0.8512(8) 0.5845(5) 0.071(3) Uani 1 1 d . . . . .
H8A H 0.682811 0.894389 0.568433 0.085 Uiso 1 1 calc R U . . .
H8B H 0.640986 0.854657 0.618392 0.085 Uiso 1 1 calc R U . . .
C9 C 0.4737(14) 0.6334(10) 0.3787(5) 0.075(4) Uani 1 1 d . . . . .
C10 C 0.447(2) 0.6918(12) 0.3418(6) 0.099(5) Uani 1 1 d . . . . .
H10 H 0.484161 0.749280 0.344330 0.119 Uiso 1 1 calc R U . . .
C11 C 0.372(3) 0.6698(16) 0.3029(6) 0.125(7) Uani 1 1 d . . . . .
H11 H 0.345747 0.712742 0.280665 0.150 Uiso 1 1 calc R U . . .
C12 C 0.333(2) 0.5796(17) 0.2959(7) 0.119(7) Uani 1 1 d . . . . .
H12 H 0.296516 0.559976 0.266637 0.142 Uiso 1 1 calc R U . . .
C13 C 0.348(2) 0.5260(14) 0.3311(8) 0.112(6) Uani 1 1 d . . . . .
H13 H 0.307549 0.469331 0.328236 0.134 Uiso 1 1 calc R U . . .
C14 C 0.4197(18) 0.5470(11) 0.3726(5) 0.088(4) Uani 1 1 d . . . . .
H14 H 0.432498 0.504582 0.396328 0.106 Uiso 1 1 calc R U . . .
C15 C 0.5478(16) 0.6621(8) 0.4220(5) 0.072(3) Uani 1 1 d . . . . .
H15 H 0.647900 0.681948 0.412739 0.087 Uiso 1 1 calc R U . . .
C16 C 0.5688(14) 0.5943(9) 0.4596(5) 0.069(3) Uani 1 1 d . . . . .
H16A H 0.473010 0.570416 0.469413 0.083 Uiso 1 1 calc R U . . .
H16B H 0.630187 0.546087 0.447845 0.083 Uiso 1 1 calc R U . . .
Cu1 Cu 0.55028(19) 0.74812(12) 0.50878(7) 0.0682(6) Uani 1 1 d . . . . .
N1 N 0.4452(12) 0.8569(7) 0.5252(4) 0.069(3) Uani 1 1 d . . . . .
H1A H 0.482924 0.902363 0.508852 0.083 Uiso 1 1 calc R U . . .
H1B H 0.348501 0.851877 0.517975 0.083 Uiso 1 1 calc R U . . .
N2 N 0.4729(11) 0.7389(7) 0.4434(4) 0.068(2) Uani 1 1 d . . . . .
H2A H 0.374180 0.730997 0.443707 0.081 Uiso 1 1 calc R U . . .
H2B H 0.493489 0.788033 0.427041 0.081 Uiso 1 1 calc R U . . .
O1 O 0.6546(9) 0.7649(6) 0.5676(3) 0.071(2) Uani 1 1 d . . . . .
H1 H 0.608668 0.727883 0.583444 0.106 Uiso 1 1 calc R U . . .
O2 O 0.6384(10) 0.6358(5) 0.4977(3) 0.071(2) Uani 1 1 d . . . . .
C1A C 0.3960(11) 0.6426(8) 0.7351(3) 0.095(5) Uani 1 1 d G . . . .
C2A C 0.2496(13) 0.6467(8) 0.7220(3) 0.118(7) Uani 1 1 d G . . . .
H2AA H 0.221312 0.630294 0.691367 0.141 Uiso 1 1 calc R U . . .
C3A C 0.1447(11) 0.6748(9) 0.7538(5) 0.152(11) Uani 1 1 d G . . . .
H3A H 0.044723 0.677549 0.744793 0.183 Uiso 1 1 calc R U . . .
C4A C 0.1862(16) 0.6988(8) 0.7986(4) 0.115(6) Uani 1 1 d G . . . .
H4A H 0.114504 0.717939 0.820296 0.138 Uiso 1 1 calc R U . . .
C5A C 0.3325(18) 0.6947(8) 0.8117(3) 0.117(6) Uani 1 1 d G . . . .
H5A H 0.360873 0.711075 0.842374 0.140 Uiso 1 1 calc R U . . .
C6A C 0.4374(13) 0.6666(9) 0.7800(4) 0.106(5) Uani 1 1 d G . . . .
H6A H 0.537464 0.663821 0.788948 0.128 Uiso 1 1 calc R U . . .
C7A C 0.513(2) 0.6187(11) 0.7008(6) 0.102(5) Uani 1 1 d . . . . .
H7A H 0.606132 0.609456 0.718565 0.122 Uiso 1 1 calc R U . . .
C8A C 0.541(2) 0.6917(10) 0.6642(6) 0.098(5) Uani 1 1 d . . . . .
H8AA H 0.498500 0.748062 0.664698 0.118 Uiso 1 1 calc R U . . .
C9A C 0.717(2) 0.3044(10) 0.5472(5) 0.088(5) Uani 1 1 d . . . . .
C10A C 0.670(2) 0.2598(13) 0.5089(7) 0.106(5) Uani 1 1 d . . . . .
H10A H 0.597214 0.284639 0.489209 0.127 Uiso 1 1 calc R U . . .
C11A C 0.7244(19) 0.1814(12) 0.4987(8) 0.107(6) Uani 1 1 d . . . . .
H11A H 0.699241 0.154770 0.469846 0.128 Uiso 1 1 calc R U . . .
C12A C 0.819(2) 0.1374(11) 0.5297(7) 0.098(5) Uani 1 1 d . . . . .
H12A H 0.845848 0.078614 0.524442 0.118 Uiso 1 1 calc R U . . .
C13A C 0.868(2) 0.1804(13) 0.5664(7) 0.103(6) Uani 1 1 d . . . . .
H13A H 0.935609 0.153025 0.586779 0.123 Uiso 1 1 calc R U . . .
C14A C 0.8213(18) 0.2679(10) 0.5761(6) 0.093(4) Uani 1 1 d . . . . .
H14A H 0.860941 0.299586 0.601619 0.111 Uiso 1 1 calc R U . . .
C15A C 0.6660(18) 0.3965(10) 0.5585(6) 0.086(4) Uani 1 1 d . . . . .
H15A H 0.582101 0.410108 0.537328 0.104 Uiso 1 1 calc R U . . .
C16A C 0.7924(16) 0.4644(8) 0.5475(5) 0.077(4) Uani 1 1 d D . . . .
H16C H 0.882298 0.449655 0.565122 0.093 Uiso 1 1 calc R U . . .
H16D H 0.815645 0.464493 0.513771 0.093 Uiso 1 1 calc R U . . .
Cu2 Cu 0.6180(3) 0.53950(15) 0.61912(9) 0.0968(9) Uani 1 1 d D . . . .
N1A N 0.4844(17) 0.5400(8) 0.6734(4) 0.095(4) Uani 1 1 d . . . . .
H1AA H 0.389695 0.539504 0.663516 0.114 Uiso 1 1 calc R U . . .
H1AB H 0.499880 0.491909 0.691186 0.114 Uiso 1 1 calc R U . . .
N2A N 0.617(2) 0.4127(9) 0.6064(5) 0.107(5) Uani 1 1 d . . . . .
H2AB H 0.677380 0.385089 0.626853 0.128 Uiso 1 1 calc R U . . .
H2AC H 0.524834 0.391261 0.610366 0.128 Uiso 1 1 calc R U . . .
O1A O 0.6370(13) 0.6610(7) 0.6312(4) 0.093(3) Uani 1 1 d . . . . .
O2A O 0.7362(11) 0.5490(6) 0.5620(4) 0.082(3) Uani 1 1 d D . . . .
H2AD H 0.784(14) 0.5887(18) 0.546(4) 0.123 Uiso 1 1 d D U . . .
Cl1 Cl 0.2577(3) 0.59615(19) 0.55895(12) 0.0716(8) Uani 1 1 d D . . . .
O1S O 0.2847(11) 0.6688(5) 0.5279(3) 0.081(3) Uani 1 1 d D . . . .
O2S O 0.2114(17) 0.6305(8) 0.6029(4) 0.117(4) Uani 1 1 d D . . . .
O3S O 0.3895(11) 0.5457(7) 0.5653(4) 0.095(3) Uani 1 1 d D . . . .
O4S O 0.1458(13) 0.5434(7) 0.5389(5) 0.107(4) Uani 1 1 d D . . . .
Cl2 Cl 0.2132(8) 0.3585(3) 0.6570(2) 0.1261(18) Uani 1 1 d D . . . .
O5S O 0.291(3) 0.3473(12) 0.6187(6) 0.177(7) Uani 1 1 d D U . . .
O6S O 0.197(2) 0.4429(9) 0.6688(8) 0.177(7) Uani 1 1 d D U . . .
O7S O 0.317(3) 0.3342(19) 0.6896(9) 0.270(14) Uani 1 1 d D U . . .
O8S O 0.110(3) 0.3052(14) 0.6670(10) 0.224(10) Uani 1 1 d D U . . .
O9S O 0.866(3) 0.500(3) 0.6668(9) 0.34(3) Uani 1 1 d . . . . .
H9SA H 0.877675 0.498136 0.696909 0.514 Uiso 1 1 d R U . . .
H9SB H 0.951155 0.486766 0.655449 0.514 Uiso 1 1 d 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 0.0137 0.0067 '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'
Cl Cl 0.3281 0.5435 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -2.7974 3.6876 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 '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
C2 C1 C6 120.0 . . ?
C2 C1 C7 121.5(9) . . ?
C6 C1 C7 118.4(9) . . ?
C1 C2 H2 120.0 . . ?
C1 C2 C3 120.0 . . ?
C3 C2 H2 120.0 . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.0 . . ?
C5 C4 C3 120.0 . . ?
C5 C4 H4 120.0 . . ?
C4 C5 H5 120.0 . . ?
C6 C5 C4 120.0 . . ?
C6 C5 H5 120.0 . . ?
C1 C6 H6 120.0 . . ?
C5 C6 C1 120.0 . . ?
C5 C6 H6 120.0 . . ?
C1 C7 H7 108.3 . . ?
C8 C7 C1 113.9(11) . . ?
C8 C7 H7 108.3 . . ?
N1 C7 C1 113.9(13) . . ?
N1 C7 H7 108.3 . . ?
N1 C7 C8 103.8(12) . . ?
C7 C8 H8A 109.6 . . ?
C7 C8 H8B 109.6 . . ?
H8A C8 H8B 108.1 . . ?
O1 C8 C7 110.2(11) . . ?
O1 C8 H8A 109.6 . . ?
O1 C8 H8B 109.6 . . ?
C10 C9 C14 116.2(13) . . ?
C10 C9 C15 121.1(13) . . ?
C14 C9 C15 122.6(14) . . ?
C9 C10 H10 118.4 . . ?
C11 C10 C9 123.1(17) . . ?
C11 C10 H10 118.4 . . ?
C10 C11 H11 120.6 . . ?
C10 C11 C12 119(2) . . ?
C12 C11 H11 120.6 . . ?
C11 C12 H12 121.0 . . ?
C13 C12 C11 118.0(17) . . ?
C13 C12 H12 121.0 . . ?
C12 C13 H13 118.0 . . ?
C12 C13 C14 124.0(18) . . ?
C14 C13 H13 118.0 . . ?
C9 C14 H14 120.6 . . ?
C13 C14 C9 118.9(17) . . ?
C13 C14 H14 120.6 . . ?
C9 C15 H15 106.6 . . ?
C9 C15 C16 116.7(11) . . ?
C9 C15 N2 111.7(12) . . ?
C16 C15 H15 106.6 . . ?
N2 C15 H15 106.6 . . ?
N2 C15 C16 108.1(11) . . ?
C15 C16 H16A 110.3 . . ?
C15 C16 H16B 110.3 . . ?
H16A C16 H16B 108.5 . . ?
O2 C16 C15 107.2(10) . . ?
O2 C16 H16A 110.3 . . ?
O2 C16 H16B 110.3 . . ?
N1 Cu1 N2 96.3(4) . . ?
N1 Cu1 O1S 84.4(4) . . ?
N2 Cu1 O1S 81.1(4) . . ?
O1 Cu1 N1 85.4(4) . . ?
O1 Cu1 N2 170.6(4) . . ?
O1 Cu1 O1S 108.3(3) . . ?
O2 Cu1 N1 173.6(4) . . ?
O2 Cu1 N2 86.0(4) . . ?
O2 Cu1 O1 93.3(4) . . ?
O2 Cu1 O1S 90.1(3) . . ?
C7 N1 Cu1 107.9(9) . . ?
C7 N1 H1A 110.1 . . ?
C7 N1 H1B 110.1 . . ?
Cu1 N1 H1A 110.1 . . ?
Cu1 N1 H1B 110.1 . . ?
H1A N1 H1B 108.4 . . ?
C15 N2 Cu1 106.1(8) . . ?
C15 N2 H2A 110.5 . . ?
C15 N2 H2B 110.5 . . ?
Cu1 N2 H2A 110.5 . . ?
Cu1 N2 H2B 110.5 . . ?
H2A N2 H2B 108.7 . . ?
C8 O1 Cu1 107.7(7) . . ?
C8 O1 H1 109.5 . . ?
Cu1 O1 H1 97.6 . . ?
C16 O2 Cu1 110.1(7) . . ?
C2A C1A C6A 120.0 . . ?
C2A C1A C7A 121.3(11) . . ?
C6A C1A C7A 118.5(11) . . ?
C1A C2A H2AA 120.0 . . ?
C1A C2A C3A 120.0 . . ?
C3A C2A H2AA 120.0 . . ?
C2A C3A H3A 120.0 . . ?
C4A C3A C2A 120.0 . . ?
C4A C3A H3A 120.0 . . ?
C3A C4A H4A 120.0 . . ?
C5A C4A C3A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C4A C5A H5A 120.0 . . ?
C6A C5A C4A 120.0 . . ?
C6A C5A H5A 120.0 . . ?
C1A C6A H6A 120.0 . . ?
C5A C6A C1A 120.0 . . ?
C5A C6A H6A 120.0 . . ?
C1A C7A H7A 107.9 . . ?
C1A C7A C8A 112.3(14) . . ?
C8A C7A H7A 107.9 . . ?
N1A C7A C1A 115.2(16) . . ?
N1A C7A H7A 107.9 . . ?
N1A C7A C8A 105.3(13) . . ?
C7A C8A H8AA 125.7 . . ?
O1A C8A C7A 108.6(13) . . ?
O1A C8A H8AA 125.7 . . ?
C10A C9A C14A 119.8(15) . . ?
C10A C9A C15A 122.8(15) . . ?
C14A C9A C15A 117.4(15) . . ?
C9A C10A H10A 119.6 . . ?
C11A C10A C9A 120.7(18) . . ?
C11A C10A H10A 119.6 . . ?
C10A C11A H11A 119.2 . . ?
C10A C11A C12A 121.5(18) . . ?
C12A C11A H11A 119.2 . . ?
C11A C12A H12A 121.0 . . ?
C13A C12A C11A 117.9(16) . . ?
C13A C12A H12A 121.0 . . ?
C12A C13A H13A 119.2 . . ?
C12A C13A C14A 121.5(17) . . ?
C14A C13A H13A 119.2 . . ?
C9A C14A C13A 117.8(18) . . ?
C9A C14A H14A 121.1 . . ?
C13A C14A H14A 121.1 . . ?
C9A C15A H15A 107.4 . . ?
C9A C15A C16A 110.3(13) . . ?
C16A C15A H15A 107.4 . . ?
N2A C15A C9A 116.7(13) . . ?
N2A C15A H15A 107.4 . . ?
N2A C15A C16A 107.3(13) . . ?
C15A C16A H16C 110.5 . . ?
C15A C16A H16D 110.5 . . ?
H16C C16A H16D 108.7 . . ?
O2A C16A C15A 105.9(11) . . ?
O2A C16A H16C 110.5 . . ?
O2A C16A H16D 110.5 . . ?
N1A Cu2 N2A 98.3(6) . . ?
N1A Cu2 O3S 88.4(5) . . ?
N1A Cu2 O9S 96.9(8) . . ?
N2A Cu2 O3S 85.6(6) . . ?
N2A Cu2 O9S 82.9(11) . . ?
O1A Cu2 N1A 84.9(5) . . ?
O1A Cu2 N2A 175.1(7) . . ?
O1A Cu2 O2A 91.6(5) . . ?
O1A Cu2 O3S 98.3(4) . . ?
O1A Cu2 O9S 93.0(10) . . ?
O2A Cu2 N1A 173.5(5) . . ?
O2A Cu2 N2A 85.6(5) . . ?
O2A Cu2 O3S 86.8(4) . . ?
O2A Cu2 O9S 88.7(8) . . ?
O3S Cu2 O9S 167.9(8) . . ?
C7A N1A Cu2 108.3(11) . . ?
C7A N1A H1AA 110.0 . . ?
C7A N1A H1AB 110.0 . . ?
Cu2 N1A H1AA 110.0 . . ?
Cu2 N1A H1AB 110.0 . . ?
H1AA N1A H1AB 108.4 . . ?
C15A N2A Cu2 109.7(10) . . ?
C15A N2A H2AB 109.7 . . ?
C15A N2A H2AC 109.7 . . ?
Cu2 N2A H2AB 109.7 . . ?
Cu2 N2A H2AC 109.7 . . ?
H2AB N2A H2AC 108.2 . . ?
C8A O1A Cu2 113.8(10) . . ?
C16A O2A Cu2 111.3(8) . . ?
C16A O2A H2AD 107(3) . . ?
Cu2 O2A H2AD 139(3) . . ?
O2S Cl1 O1S 107.8(6) . . ?
O2S Cl1 O3S 109.6(7) . . ?
O3S Cl1 O1S 110.5(6) . . ?
O4S Cl1 O1S 108.3(7) . . ?
O4S Cl1 O2S 110.6(9) . . ?
O4S Cl1 O3S 110.0(7) . . ?
Cl1 O1S Cu1 127.6(6) . . ?
Cl1 O3S Cu2 139.8(7) . . ?
O5S Cl2 O6S 113.1(12) . . ?
O5S Cl2 O7S 99.2(16) . . ?
O6S Cl2 O7S 99.5(15) . . ?
O8S Cl2 O5S 119.9(14) . . ?
O8S Cl2 O6S 118.6(14) . . ?
O8S Cl2 O7S 100.5(17) . . ?
Cu2 O9S H9SA 127.7 . . ?
Cu2 O9S H9SB 127.8 . . ?
H9SA O9S H9SB 104.5 . . ?
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
C1 C2 1.3900 . ?
C1 C6 1.3900 . ?
C1 C7 1.499(16) . ?
C2 H2 0.9500 . ?
C2 C3 1.3900 . ?
C3 H3 0.9500 . ?
C3 C4 1.3900 . ?
C4 H4 0.9500 . ?
C4 C5 1.3900 . ?
C5 H5 0.9500 . ?
C5 C6 1.3900 . ?
C6 H6 0.9500 . ?
C7 H7 1.0000 . ?
C7 C8 1.49(2) . ?
C7 N1 1.480(19) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 O1 1.450(15) . ?
C9 C10 1.41(2) . ?
C9 C14 1.43(2) . ?
C9 C15 1.48(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.35(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.45(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.31(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.40(3) . ?
C14 H14 0.9500 . ?
C15 H15 1.0000 . ?
C15 C16 1.51(2) . ?
C15 N2 1.498(17) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 O2 1.414(16) . ?
Cu1 N1 1.987(11) . ?
Cu1 N2 2.007(10) . ?
Cu1 O1 1.954(9) . ?
Cu1 O2 1.935(8) . ?
Cu1 O1S 2.770(10) . ?
N1 H1A 0.9100 . ?
N1 H1B 0.9100 . ?
N2 H2A 0.9100 . ?
N2 H2B 0.9100 . ?
O1 H1 0.8400 . ?
C1A C2A 1.3900 . ?
C1A C6A 1.3900 . ?
C1A C7A 1.50(2) . ?
C2A H2AA 0.9500 . ?
C2A C3A 1.3900 . ?
C3A H3A 0.9500 . ?
C3A C4A 1.3900 . ?
C4A H4A 0.9500 . ?
C4A C5A 1.3900 . ?
C5A H5A 0.9500 . ?
C5A C6A 1.3900 . ?
C6A H6A 0.9500 . ?
C7A H7A 1.0000 . ?
C7A C8A 1.56(2) . ?
C7A N1A 1.47(2) . ?
C8A H8AA 0.9500 . ?
C8A O1A 1.38(2) . ?
C9A C10A 1.37(2) . ?
C9A C14A 1.38(2) . ?
C9A C15A 1.53(2) . ?
C10A H10A 0.9500 . ?
C10A C11A 1.34(3) . ?
C11A H11A 0.9500 . ?
C11A C12A 1.41(3) . ?
C12A H12A 0.9500 . ?
C12A C13A 1.32(3) . ?
C13A H13A 0.9500 . ?
C13A C14A 1.44(2) . ?
C14A H14A 0.9500 . ?
C15A H15A 1.0000 . ?
C15A C16A 1.59(2) . ?
C15A N2A 1.47(2) . ?
C16A H16C 0.9900 . ?
C16A H16D 0.9900 . ?
C16A O2A 1.460(16) . ?
Cu2 N1A 1.976(12) . ?
Cu2 N2A 1.986(14) . ?
Cu2 O1A 1.911(11) . ?
Cu2 O2A 1.967(9) . ?
Cu2 O3S 2.597(11) . ?
Cu2 O9S 2.71(3) . ?
N1A H1AA 0.9100 . ?
N1A H1AB 0.9100 . ?
N2A H2AB 0.9100 . ?
N2A H2AC 0.9100 . ?
O2A H2AD 0.877(14) . ?
Cl1 O1S 1.451(9) . ?
Cl1 O2S 1.429(11) . ?
Cl1 O3S 1.444(10) . ?
Cl1 O4S 1.426(10) . ?
Cl2 O5S 1.318(15) . ?
Cl2 O6S 1.351(14) . ?
Cl2 O7S 1.38(2) . ?
Cl2 O8S 1.285(16) . ?
O9S H9SA 0.8704 . ?
O9S H9SB 0.8699 . ?
loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N1 H1A O4S 0.91 2.19 3.015(15) 150.8 4_566 yes
N1 H1B O2 0.91 1.98 2.880(14) 169.6 4_466 yes
N2 H2A O1 0.91 2.03 2.925(13) 166.5 4_466 yes
N2 H2A O1S 0.91 2.72 3.158(14) 110.6 . yes
O1 H1 O1A 0.84 1.73 2.429(14) 139.0 . yes
N1A H1AA O6S 0.91 2.31 3.02(3) 135.1 . yes
N2A H2AB O9S 0.91 2.72 3.16(4) 110.6 . yes
N2A H2AC O5S 0.91 2.26 3.16(3) 176.0 . yes
O2A H2AD O2 0.877(14) 2.05(15) 2.445(13) 106(12) . yes
O9S H9SB O6S 0.87 2.38 3.15(4) 148.7 1_655 yes
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
C1 C2 C3 C4 0.0 . . . . ?
C1 C7 C8 O1 -179.0(11) . . . . ?
C1 C7 N1 Cu1 167.3(8) . . . . ?
C2 C1 C6 C5 0.0 . . . . ?
C2 C1 C7 C8 69.4(16) . . . . ?
C2 C1 C7 N1 -49.4(14) . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C4 C5 C6 C1 0.0 . . . . ?
C6 C1 C2 C3 0.0 . . . . ?
C6 C1 C7 C8 -113.8(12) . . . . ?
C6 C1 C7 N1 127.4(10) . . . . ?
C7 C1 C2 C3 176.7(12) . . . . ?
C7 C1 C6 C5 -176.8(12) . . . . ?
C7 C8 O1 Cu1 39.4(14) . . . . ?
C8 C7 N1 Cu1 42.8(11) . . . . ?
C9 C10 C11 C12 -8(3) . . . . ?
C9 C15 C16 O2 -179.0(11) . . . . ?
C9 C15 N2 Cu1 164.8(9) . . . . ?
C10 C9 C14 C13 1(2) . . . . ?
C10 C9 C15 C16 179.3(14) . . . . ?
C10 C9 C15 N2 54.2(18) . . . . ?
C10 C11 C12 C13 12(3) . . . . ?
C11 C12 C13 C14 -10(3) . . . . ?
C12 C13 C14 C9 4(3) . . . . ?
C14 C9 C10 C11 2(3) . . . . ?
C14 C9 C15 C16 2(2) . . . . ?
C14 C9 C15 N2 -123.2(14) . . . . ?
C15 C9 C10 C11 -175.7(19) . . . . ?
C15 C9 C14 C13 178.4(15) . . . . ?
C15 C16 O2 Cu1 43.2(11) . . . . ?
C16 C15 N2 Cu1 35.1(12) . . . . ?
N1 C7 C8 O1 -54.6(14) . . . . ?
N2 C15 C16 O2 -52.1(14) . . . . ?
C1A C2A C3A C4A 0.0 . . . . ?
C1A C7A C8A O1A -173.2(15) . . . . ?
C1A C7A N1A Cu2 163.6(11) . . . . ?
C2A C1A C6A C5A 0.0 . . . . ?
C2A C1A C7A C8A 71.1(18) . . . . ?
C2A C1A C7A N1A -49.5(18) . . . . ?
C2A C3A C4A C5A 0.0 . . . . ?
C3A C4A C5A C6A 0.0 . . . . ?
C4A C5A C6A C1A 0.0 . . . . ?
C6A C1A C2A C3A 0.0 . . . . ?
C6A C1A C7A C8A -104.6(15) . . . . ?
C6A C1A C7A N1A 134.8(13) . . . . ?
C7A C1A C2A C3A -175.6(13) . . . . ?
C7A C1A C6A C5A 175.7(12) . . . . ?
C7A C8A O1A Cu2 32.9(18) . . . . ?
C8A C7A N1A Cu2 39.2(18) . . . . ?
C9A C10A C11A C12A 8(3) . . . . ?
C9A C15A C16A O2A -176.8(12) . . . . ?
C9A C15A N2A Cu2 161.7(12) . . . . ?
C10A C9A C14A C13A -5(3) . . . . ?
C10A C9A C15A C16A -106(2) . . . . ?
C10A C9A C15A N2A 131.6(19) . . . . ?
C10A C11A C12A C13A -9(3) . . . . ?
C11A C12A C13A C14A 3(3) . . . . ?
C12A C13A C14A C9A 3(3) . . . . ?
C14A C9A C10A C11A -1(3) . . . . ?
C14A C9A C15A C16A 70.8(18) . . . . ?
C14A C9A C15A N2A -52(2) . . . . ?
C15A C9A C10A C11A 175.7(17) . . . . ?
C15A C9A C14A C13A 178.7(15) . . . . ?
C15A C16A O2A Cu2 37.3(13) . . . . ?
C16A C15A N2A Cu2 37.5(16) . . . . ?
N1A C7A C8A O1A -47(2) . . . . ?
N2A C15A C16A O2A -48.7(16) . . . . ?
O1S Cl1 O3S Cu2 89.0(10) . . . . ?
O2S Cl1 O1S Cu1 96.3(9) . . . . ?
O2S Cl1 O3S Cu2 -29.7(12) . . . . ?
O3S Cl1 O1S Cu1 -23.4(9) . . . . ?
O4S Cl1 O1S Cu1 -143.9(8) . . . . ?
O4S Cl1 O3S Cu2 -151.5(9) . . . . ?
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 0.181 0.057 0.234 82.5 9.1 ?
2 -0.319 0.443 0.766 82.5 9.4 ?
3 -0.181 0.557 0.266 82.5 9.1 ?
4 0.319 0.943 0.734 82.5 8.8 ?
