#------------------------------------------------------------------------------
#$Date: 2024-02-04 13:32:11 +0200 (Sun, 04 Feb 2024) $
#$Revision: 289421 $
#$URL: file:///home/coder/svn-repositories/cod/cif/1/57/04/1570495.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_1570495
loop_
_publ_author_name
'Chen, Jia-Nan'
'Pan, Zhong-Hua'
'Qiu, Qi-Hao'
'Wang, Cheng'
'Long, La-Sheng'
'Zheng, Lan-Sun'
'Kong, Xiang-Jian'
_publ_section_title
;
 Soluble Gd₆Cu₂₄ clusters: effective molecular
 electrocatalysts for water oxidation.
;
_journal_issue                   2
_journal_name_full               'Chemical science'
_journal_page_first              511
_journal_page_last               515
_journal_paper_doi               10.1039/d3sc05849b
_journal_volume                  15
_journal_year                    2024
_chemical_formula_moiety         'C73 H156 Cu24 Gd6 N36 O87, 16(Cl1 O4)'
_chemical_formula_sum            'C73 H156 Cl16 Cu24 Gd6 N36 O151'
_chemical_formula_weight         6989.99
_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_Hall           '-R 3'
_space_group_name_H-M_alt        'R -3 :H'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2023-02-06
_audit_creation_method
;
Olex2 1.5
(compiled 2022.04.07 svn.rca3783a0 for OlexSys, GUI svn.r6498)
;
_audit_update_record
;
2023-02-25 deposited with the CCDC.	2023-12-05 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_formula_units_Z            3
_cell_length_a                   20.0889(6)
_cell_length_b                   20.0889(6)
_cell_length_c                   57.4977(9)
_cell_measurement_reflns_used    10027
_cell_measurement_temperature    100.01(10)
_cell_measurement_theta_max      67.0960
_cell_measurement_theta_min      3.9780
_cell_volume                     20095.3(9)
_computing_cell_refinement       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_collection       'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_data_reduction        'CrysAlisPro 1.171.41.110a (Rigaku OD, 2021)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      100.01(10)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 10.4741
_diffrn_detector_type            Atlas
_diffrn_measured_fraction_theta_full 0.994
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -63.00  44.00   1.00    8.00    --  -36.19  37.00-180.00  107
  2  ω   -128.00 -82.00   1.00    8.00    --  -36.19 -77.00-120.00   46
  3  ω   -123.00 -95.00   1.00    8.00    --  -36.19 -77.00 150.00   28
  4  ω    -74.00  42.00   1.00    8.00    --  -36.19  77.00-120.00  116
  5  ω      8.00  57.00   1.00    8.00    --   36.19 -99.00 -30.00   49
  6  ω     -1.00  37.00   1.00    8.00    --   36.19  77.00  60.00   38
  7  ω     -2.00  42.00   1.00    8.00    --   36.19  77.00 120.00   44
  8  ω    103.00 136.00   1.00   13.57    --   99.62  77.00-120.00   33
  9  ω     64.00 172.00   1.00   13.57    --   99.62  45.00  30.00  108
 10  ω     63.00 134.00   1.00   13.57    --   99.62 178.00 -60.00   71
 11  ω    117.00 165.00   1.00   13.57    --   99.62  45.00 -30.00   48
 12  ω     32.00 108.00   1.00   13.57    --   99.62-111.00 -90.00   76
 13  ω     65.00 104.00   1.00   13.57    --   99.62  45.00 -30.00   39
 14  ω     30.00  57.00   1.00   13.57    --   99.62-111.00   0.00   27
 15  ω     64.00 135.00   1.00   13.57    --   99.62 178.00-120.00   71
 16  ω     24.00  55.00   1.00   13.57    --   99.62-111.00  90.00   31
 17  ω     82.00 108.00   1.00   13.57    --   99.62-111.00   0.00   26
 18  ω     64.00 144.00   1.00   13.57    --   99.62 178.00-180.00   80
 19  ω    105.00 159.00   1.00   13.57    --   99.62 111.00 -60.00   54
 20  ω     33.00  67.00   1.00   13.57    --   99.62-111.00 150.00   34
 21  ω     83.00 108.00   1.00   13.57    --   99.62-111.00 150.00   25
 22  ω     98.00 178.00   1.00   13.57    --   99.62  30.00 120.00   80
 23  ω     16.00 139.00   1.00   13.57    --   99.62 -77.00 -90.00  123
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'SuperNova, Dual, Cu at home/near, Atlas'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.0075225000
_diffrn_orient_matrix_UB_12      -0.0412194000
_diffrn_orient_matrix_UB_13      0.0215683000
_diffrn_orient_matrix_UB_21      -0.0708817000
_diffrn_orient_matrix_UB_22      -0.0015196000
_diffrn_orient_matrix_UB_23      0.0108747000
_diffrn_orient_matrix_UB_31      -0.0526356000
_diffrn_orient_matrix_UB_32      -0.0783222000
_diffrn_orient_matrix_UB_33      -0.0115581000
_diffrn_radiation_monochromator  mirror
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           'Cu K\a'
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0619
_diffrn_reflns_av_unetI/netI     0.0364
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       55
_diffrn_reflns_limit_l_min       -68
_diffrn_reflns_number            43102
_diffrn_reflns_point_group_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.994
_diffrn_reflns_theta_full        67.505
_diffrn_reflns_theta_max         67.505
_diffrn_reflns_theta_min         3.989
_diffrn_source                   'micro-focus sealed X-ray tube'
_diffrn_source_type              'SuperNova (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    13.733
_exptl_absorpt_correction_T_max  0.399
_exptl_absorpt_correction_T_min  0.106
_exptl_absorpt_correction_type   gaussian
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.41.110a (Rigaku Oxford Diffraction, 2021)
Numerical absorption correction based on gaussian integration over
a multifaceted crystal model
Empirical absorption correction using spherical harmonics,
implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.733
_exptl_crystal_description       block
_exptl_crystal_F_000             10218
_exptl_crystal_size_max          0.275
_exptl_crystal_size_mid          0.215
_exptl_crystal_size_min          0.158
_refine_diff_density_max         2.208
_refine_diff_density_min         -1.252
_refine_diff_density_rms         0.158
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.083
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     467
_refine_ls_number_reflns         7987
_refine_ls_number_restraints     312
_refine_ls_restrained_S_all      1.085
_refine_ls_R_factor_all          0.1122
_refine_ls_R_factor_gt           0.0920
_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)+(0.1806P)²+202.1831P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2772
_refine_ls_wR_factor_ref         0.3022
_reflns_Friedel_coverage         0.000
_reflns_number_gt                5823
_reflns_number_total             7987
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d3sc05849b2.cif
_cod_data_source_block           Gd6Cu24-IM
_cod_depositor_comments
'Adding full bibliography for 1570494--1570495.cif.'
_cod_original_cell_volume        20095.2(12)
_cod_original_sg_symbol_H-M      'R -3'
_cod_database_code               1570495
_shelx_shelxl_version_number     2018/3
_chemical_oxdiff_formula         C73H150Cl16Cu24Gd6N36O145
_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   0.220
_shelx_estimated_absorpt_t_min   0.116
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, H11 of O11, All N(H) groups, All N(H,H) groups, All N(H,H,
  H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, H10 of O10, H24 of O24, H4 of O4, H16 of O16, H12 of O12
2. Restrained distances
 C4A-C10B = C4B-C10A
 1.52 with sigma of 0.01
 N1-C10A = N1-C10B
 1.47 with sigma of 0.01
 Cl3-O2
 1.46 with sigma of 0.01
 Cl3-O2 \\sim Cl3-O7
 with sigma of 0.01
3. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.01 and sigma
for terminal atoms of 0.02 within 2A
4. Others
 Sof(C4B)=Sof(H4BA)=Sof(H4BB)=Sof(H4BC)=1-FVAR(1)
 Sof(C4A)=Sof(H4AA)=Sof(H4AB)=Sof(H4AC)=FVAR(1)
 Fixed Sof: H1BC(0.5) H1BD(0.5) H1AA(0.5) H1AB(0.5) C10B(0.5) H10B(0.5)
 O15(0.5) C10A(0.5) H10A(0.5)
5.a Ternary CH refined with riding coordinates:
 O4(H4), O10(H10), O12(H12), O16(H16), O24(H24), C6(H6), C10B(H10B), C10A(H10A)
5.b Secondary CH2 refined with riding coordinates:
 N1(H1BC,H1BD), N1(H1AA,H1AB), N7(H7A,H7B)
5.c Me refined with riding coordinates:
 C4B(H4BA,H4BB,H4BC), C4A(H4AA,H4AB,H4AC)
5.d Aromatic/amide H refined with riding coordinates:
 C5(H5), C15(H15), N5(H5A), C2(H2), N23(H23), C7(H7), C3(H3), C19(H19), O11(H11)
5.e Fitted pentagon refined as free rotating group:
 N11(C5,C15,N5,C2), N23(C7,N17,C3,C19)
5.f Idealised Me refined as rotating group:
 C9(H9A,H9B,H9C)
;
_platon_squeeze_void_probe_radius 1.20
_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 1.418
_oxdiff_exptl_absorpt_empirical_full_min 0.734
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'
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
Gd1 Gd 0.98586(5) 0.79235(4) 0.45093(2) 0.0702(3) Uani 1 1 d . . . . .
Cu1 Cu 0.99208(10) 0.89805(10) 0.54695(2) 0.0643(5) Uani 1 1 d . U . . .
Cu4 Cu 1.08165(11) 0.89025(11) 0.50040(2) 0.0697(5) Uani 1 1 d . U . . .
Cu2 Cu 0.75952(13) 0.69385(11) 0.60069(3) 0.0821(6) Uani 1 1 d . U . . .
Cu3 Cu 0.66384(15) 0.60364(13) 0.55470(3) 0.1052(8) Uani 1 1 d . U . . .
Cl1 Cl 1.000000 1.000000 0.61841(8) 0.0815(14) Uani 1 3 d S TU P . .
Cl4 Cl 0.8764(3) 0.5593(3) 0.65370(6) 0.1114(14) Uani 1 1 d . U . . .
Cl2 Cl 0.9627(5) 0.6623(4) 0.54060(9) 0.159(2) Uani 1 1 d . U . . .
O1 O 0.8988(5) 0.7630(5) 0.41902(13) 0.076(2) Uani 1 1 d . . . . .
O4 O 1.0964(5) 0.9027(5) 0.46641(12) 0.0724(19) Uani 1 1 d . U . . .
H4 H 1.144481 0.902957 0.461707 0.109 Uiso 1 1 calc R U . . .
O6 O 0.8491(6) 0.7690(5) 0.58214(12) 0.076(2) Uani 1 1 d . U . . .
O3 O 0.9763(5) 0.8276(5) 0.58014(13) 0.076(2) Uani 1 1 d . U . . .
O10 O 0.9130(5) 0.9203(5) 0.55880(11) 0.0655(18) Uani 1 1 d . U . . .
H10 H 0.917470 0.924463 0.576121 0.098 Uiso 1 1 calc R U . . .
O12 O 1.0725(5) 0.8796(5) 0.53465(12) 0.0708(18) Uani 1 1 d . U . . .
H12 H 1.065003 0.828819 0.539862 0.106 Uiso 1 1 calc R U . . .
O14 O 0.7457(6) 0.6733(5) 0.53337(14) 0.088(2) Uani 1 1 d . U . . .
O16 O 1.1808(5) 0.9814(5) 0.50755(13) 0.076(2) Uani 1 1 d . U . . .
H16 H 1.223350 0.976583 0.500258 0.113 Uiso 1 1 calc R U . . .
O18 O 0.8080(6) 0.6753(5) 0.50117(13) 0.088(3) Uani 1 1 d . U . . .
O20 O 0.8897(6) 0.6657(5) 0.46341(14) 0.086(3) Uani 1 1 d . . . . .
O22 O 0.9281(6) 0.9355(6) 0.60995(14) 0.089(3) Uani 1 1 d . U . . .
O24 O 0.7007(6) 0.6988(5) 0.57403(14) 0.084(2) Uani 1 1 d . U . . .
H24 H 0.657093 0.705895 0.579170 0.126 Uiso 1 1 calc R U . . .
O26 O 0.7550(7) 0.8071(6) 0.62273(14) 0.093(3) Uani 1 1 d . . . . .
O30 O 1.000000 1.000000 0.6428(2) 0.095(4) Uani 1 3 d S TU P . .
O31 O 1.0386(10) 0.7287(9) 0.5504(2) 0.128(4) Uani 1 1 d . U . . .
N1 N 0.8428(7) 0.7046(7) 0.62220(18) 0.089(3) Uani 1 1 d D U . . .
H1BC H 0.844292 0.732573 0.634846 0.107 Uiso 0.5 1 calc R U P A 2
H1BD H 0.831659 0.657207 0.627231 0.107 Uiso 0.5 1 calc R U P A 2
H1AA H 0.828021 0.705060 0.637130 0.107 Uiso 0.5 1 calc R U P B 1
H1AB H 0.848948 0.662971 0.620506 0.107 Uiso 0.5 1 calc R U P B 1
C8 C 0.9148(9) 0.7860(9) 0.5904(2) 0.082(3) Uani 1 1 d . U . . .
O9 O 0.8795(11) 0.6250(8) 0.6632(2) 0.136(4) Uani 1 1 d . U . . .
O19 O 0.8902(11) 0.6637(9) 0.5490(2) 0.144(5) Uani 1 1 d . U . . .
O5 O 0.8283(10) 0.4904(9) 0.6673(2) 0.140(5) Uani 1 1 d . U . . .
O21 O 0.8526(10) 0.5502(9) 0.6305(2) 0.138(4) Uani 1 1 d . U . . .
N11 N 0.5785(8) 0.5339(7) 0.5728(2) 0.135(4) Uani 1 1 d G U . . .
C5 C 0.5129(9) 0.5369(9) 0.5805(3) 0.172(7) Uani 1 1 d G U . . .
H5 H 0.500749 0.575636 0.576767 0.207 Uiso 1 1 calc R U . . .
C15 C 0.4687(7) 0.4718(10) 0.5948(3) 0.176(7) Uani 1 1 d G U . . .
H15 H 0.421719 0.459287 0.602342 0.212 Uiso 1 1 calc R U . . .
N5 N 0.5069(9) 0.4285(7) 0.5960(2) 0.162(6) Uani 1 1 d G U . . .
H5A H 0.491327 0.385504 0.603735 0.194 Uiso 1 1 calc R U . . .
C2 C 0.5748(8) 0.4670(8) 0.5823(3) 0.155(6) Uani 1 1 d G U . . .
H2 H 0.611368 0.450714 0.580021 0.186 Uiso 1 1 calc R U . . .
N23 N 0.6100(8) 0.5260(7) 0.6460(2) 0.168(7) Uani 1 1 d G U . . .
H23 H 0.595265 0.485521 0.655004 0.202 Uiso 1 1 calc R U . . .
C7 C 0.6754(8) 0.5589(7) 0.6312(2) 0.145(6) Uani 1 1 d G U . . .
H7 H 0.710953 0.541119 0.629334 0.174 Uiso 1 1 calc R U . . .
N17 N 0.6785(7) 0.6230(6) 0.61981(17) 0.116(4) Uani 1 1 d G U . . .
C3 C 0.6149(8) 0.6297(8) 0.6275(2) 0.141(6) Uani 1 1 d G U . . .
H3 H 0.602814 0.667647 0.622691 0.169 Uiso 1 1 calc R U . . .
C19 C 0.5726(7) 0.5697(9) 0.6437(2) 0.154(7) Uani 1 1 d G U . . .
H19 H 0.527257 0.560504 0.651614 0.184 Uiso 1 1 calc R U . . .
O25 O 0.9638(11) 0.6617(9) 0.5140(2) 0.150(5) Uani 1 1 d . U . . .
C1 C 0.7584(10) 0.6412(8) 0.5160(2) 0.094(3) Uani 1 1 d . U . . .
O13 O 0.9526(11) 0.5709(11) 0.6546(3) 0.159(5) Uani 1 1 d . U . . .
C4B C 0.9858(15) 0.767(3) 0.6248(5) 0.095(7) Uani 0.69(7) 1 d D U P C 1
H4BA H 1.033129 0.815331 0.621608 0.143 Uiso 0.69(7) 1 calc R U P C 1
H4BB H 0.983147 0.754930 0.641430 0.143 Uiso 0.69(7) 1 calc R U P C 1
H4BC H 0.985623 0.725447 0.615761 0.143 Uiso 0.69(7) 1 calc R U P C 1
C6 C 0.7110(13) 0.5558(10) 0.5138(3) 0.122(4) Uani 1 1 d . U . . .
H6 H 0.745801 0.536166 0.518668 0.146 Uiso 1 1 calc R U . . .
O8 O 0.5600(10) 0.6165(12) 0.5291(4) 0.205(10) Uani 1 1 d . . . . .
O27 O 0.9528(15) 0.5853(12) 0.5475(3) 0.196(7) Uani 1 1 d . U . . .
C10B C 0.9187(10) 0.7423(18) 0.6110(4) 0.084(4) Uani 0.5 1 d D U P C 2
H10B H 0.930868 0.702245 0.605596 0.101 Uiso 0.5 1 calc R U P C 2
N7 N 0.6485(10) 0.5249(8) 0.5312(2) 0.120(4) Uani 1 1 d . U . . .
H7A H 0.646832 0.483801 0.538458 0.144 Uiso 1 1 calc R U . . .
H7B H 0.602727 0.508337 0.523879 0.144 Uiso 1 1 calc R U . . .
C9 C 0.6841(16) 0.5238(15) 0.4915(4) 0.181(10) Uani 1 1 d . U . . .
H9A H 0.627771 0.496698 0.491382 0.271 Uiso 1 1 calc R U . . .
H9B H 0.701843 0.487568 0.487891 0.271 Uiso 1 1 calc R U . . .
H9C H 0.703991 0.564917 0.479887 0.271 Uiso 1 1 calc R U . . .
Cl3 Cl 0.666667 0.333333 0.5378(3) 0.212(6) Uani 1 3 d DS TU P . .
C12 C 1.000000 1.000000 0.500000 0.062(5) Uani 1 6 d S TU P . .
O15 O 1.0586(12) 0.9921(12) 0.4950(3) 0.089(5) Uani 0.5 1 d . U P . .
O11 O 0.7659(8) 0.5912(6) 0.57697(16) 0.106(3) Uani 1 1 d . . . . .
H11 H 0.792300 0.563013 0.576612 0.127 Uiso 1 1 calc R U . . .
O2 O 0.6520(19) 0.3864(15) 0.5510(4) 0.238(9) Uani 1 1 d D U . . .
O7 O 0.666667 0.333333 0.5128(4) 0.245(11) Uani 1 3 d DS TU P . .
C10A C 0.9168(10) 0.7744(12) 0.6181(5) 0.085(4) Uani 0.5 1 d D U P C 1
H10A H 0.918439 0.818821 0.626461 0.102 Uiso 0.5 1 calc R U P C 1
C4A C 0.982(3) 0.798(4) 0.6272(9) 0.092(9) Uani 0.31(7) 1 d D U P C 2
H4AA H 1.031326 0.821553 0.619050 0.138 Uiso 0.31(7) 1 calc R U P C 2
H4AB H 0.970806 0.837955 0.632225 0.138 Uiso 0.31(7) 1 calc R U P C 2
H4AC H 0.984377 0.769939 0.640873 0.138 Uiso 0.31(7) 1 calc R U P C 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.3639 0.7018 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -8.8380 11.9157 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_exptl_crystal_face_index_h
_exptl_crystal_face_index_k
_exptl_crystal_face_index_l
_exptl_crystal_face_perp_dist
-6 4 -33 0.0743
6 -4 33 0.0833
0 11 4 0.1161
0 -11 -4 0.1161
11 -11 -12 0.1163
-12 9 8 0.0765
12 -1 5 0.1326
-2 11 17 0.0906
-9 -3 -9 0.1168
4 -12 -17 0.1069
-5 -2 -31 0.0930
3 -4 -35 0.0881
5 1 -32 0.1064
-6 -6 17 0.0998
-4 3 36 0.0864
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
Cu1 Gd1 Cu4 85.41(4) 12_656 11_566 ?
Cu4 Gd1 Cu1 57.63(4) . 12_656 ?
Cu4 Gd1 Cu4 57.51(4) . 11_566 ?
O1 Gd1 Cu1 105.6(2) . 12_656 ?
O1 Gd1 Cu4 154.6(2) . . ?
O1 Gd1 Cu4 105.6(2) . 11_566 ?
O1 Gd1 O6 79.9(3) . 12_656 ?
O1 Gd1 O10 74.9(3) . 12_656 ?
O1 Gd1 O12 73.5(3) . 11_566 ?
O1 Gd1 O14 137.5(3) . 12_656 ?
O1 Gd1 O16 137.0(3) . 11_566 ?
O1 Gd1 O20 82.4(3) . . ?
O1 Gd1 O24 74.0(3) . 12_656 ?
O4 Gd1 Cu1 33.2(2) . 12_656 ?
O4 Gd1 Cu4 85.11(19) . 11_566 ?
O4 Gd1 Cu4 33.78(18) . . ?
O4 Gd1 O1 137.6(3) . . ?
O4 Gd1 O6 73.8(3) . 12_656 ?
O4 Gd1 O10 66.2(3) . 12_656 ?
O4 Gd1 O12 103.0(3) . 11_566 ?
O4 Gd1 O14 73.6(3) . 12_656 ?
O4 Gd1 O16 67.3(3) . 11_566 ?
O4 Gd1 O20 138.7(3) . . ?
O4 Gd1 O24 119.9(3) . 12_656 ?
O6 Gd1 Cu1 67.0(2) 12_656 12_656 ?
O6 Gd1 Cu4 106.6(2) 12_656 . ?
O6 Gd1 Cu4 152.2(2) 12_656 11_566 ?
O6 Gd1 O14 86.4(3) 12_656 12_656 ?
O10 Gd1 Cu1 33.34(18) 12_656 12_656 ?
O10 Gd1 Cu4 83.30(16) 12_656 . ?
O10 Gd1 Cu4 81.42(17) 12_656 11_566 ?
O10 Gd1 O6 73.7(3) 12_656 12_656 ?
O10 Gd1 O12 64.7(3) 12_656 11_566 ?
O10 Gd1 O14 138.6(3) 12_656 12_656 ?
O10 Gd1 O24 130.2(3) 12_656 12_656 ?
O12 Gd1 Cu1 85.9(2) 11_566 12_656 ?
O12 Gd1 Cu4 33.25(17) 11_566 11_566 ?
O12 Gd1 Cu4 85.59(19) 11_566 . ?
O12 Gd1 O6 134.9(3) 11_566 12_656 ?
O12 Gd1 O14 137.0(3) 11_566 12_656 ?
O12 Gd1 O24 137.1(3) 11_566 12_656 ?
O14 Gd1 Cu1 105.5(3) 12_656 12_656 ?
O14 Gd1 Cu4 67.9(2) 12_656 . ?
O14 Gd1 Cu4 105.14(19) 12_656 11_566 ?
O16 Gd1 Cu1 84.8(2) 11_566 12_656 ?
O16 Gd1 Cu4 32.5(2) 11_566 11_566 ?
O16 Gd1 Cu4 33.7(2) 11_566 . ?
O16 Gd1 O6 140.0(3) 11_566 12_656 ?
O16 Gd1 O10 98.4(3) 11_566 12_656 ?
O16 Gd1 O12 65.7(3) 11_566 11_566 ?
O16 Gd1 O14 74.1(3) 11_566 12_656 ?
O16 Gd1 O20 74.8(3) 11_566 . ?
O16 Gd1 O24 130.6(3) 11_566 12_656 ?
O20 Gd1 Cu1 156.3(2) . 12_656 ?
O20 Gd1 Cu4 106.3(2) . . ?
O20 Gd1 Cu4 70.9(2) . 11_566 ?
O20 Gd1 O6 136.7(3) . 12_656 ?
O20 Gd1 O10 137.7(3) . 12_656 ?
O20 Gd1 O12 74.9(3) . 11_566 ?
O20 Gd1 O14 80.7(4) . 12_656 ?
O20 Gd1 O24 73.8(3) . 12_656 ?
O24 Gd1 Cu1 129.7(2) 12_656 12_656 ?
O24 Gd1 Cu4 131.2(2) 12_656 . ?
O24 Gd1 Cu4 144.4(2) 12_656 11_566 ?
O24 Gd1 O6 63.4(3) 12_656 12_656 ?
O24 Gd1 O14 63.9(3) 12_656 12_656 ?
Gd1 Cu1 Gd1 175.74(5) 11_566 12_656 ?
O4 Cu1 Gd1 139.7(3) 11_566 12_656 ?
O4 Cu1 Gd1 41.5(2) 11_566 11_566 ?
O4 Cu1 O3 88.1(3) 11_566 . ?
O3 Cu1 Gd1 92.8(2) . 12_656 ?
O3 Cu1 Gd1 83.0(2) . 11_566 ?
O10 Cu1 Gd1 136.8(2) . 12_656 ?
O10 Cu1 Gd1 42.4(2) . 11_566 ?
O10 Cu1 Gd1 41.4(2) 2_765 12_656 ?
O10 Cu1 Gd1 137.7(2) 2_765 11_566 ?
O10 Cu1 O4 83.5(4) . 11_566 ?
O10 Cu1 O4 176.6(3) 2_765 11_566 ?
O10 Cu1 O3 95.1(3) 2_765 . ?
O10 Cu1 O3 88.5(3) . . ?
O10 Cu1 O10 95.4(5) 2_765 . ?
O10 Cu1 O12 83.3(4) 2_765 . ?
O12 Cu1 Gd1 138.9(3) . 11_566 ?
O12 Cu1 Gd1 42.0(3) . 12_656 ?
O12 Cu1 O4 97.7(4) . 11_566 ?
O12 Cu1 O3 93.2(3) . . ?
O12 Cu1 O10 177.9(4) . . ?
Gd1 Cu4 Gd1 174.27(6) . 12_656 ?
O4 Cu4 Gd1 42.3(3) . . ?
O4 Cu4 Gd1 135.0(3) . 12_656 ?
O4 Cu4 O12 177.1(4) . . ?
O4 Cu4 O18 87.7(3) . 12_656 ?
O4 Cu4 O15 80.8(5) . . ?
O4 Cu4 O15 99.0(5) . 11_566 ?
O12 Cu4 Gd1 42.5(3) . 12_656 ?
O12 Cu4 Gd1 139.9(3) . . ?
O12 Cu4 O18 90.7(3) . 12_656 ?
O12 Cu4 O15 100.3(5) . . ?
O12 Cu4 O15 83.3(5) . 11_566 ?
O16 Cu4 Gd1 41.1(2) . 12_656 ?
O16 Cu4 Gd1 42.5(2) 11_566 . ?
O16 Cu4 Gd1 140.3(2) 11_566 12_656 ?
O16 Cu4 Gd1 136.3(2) . . ?
O16 Cu4 O4 94.1(4) . . ?
O16 Cu4 O4 84.6(3) 11_566 . ?
O16 Cu4 O12 83.6(3) . . ?
O16 Cu4 O12 97.8(4) 11_566 . ?
O16 Cu4 O16 178.1(4) . 11_566 ?
O16 Cu4 O18 93.9(4) . 12_656 ?
O16 Cu4 O18 87.4(4) 11_566 12_656 ?
O16 Cu4 O15 75.2(6) 11_566 11_566 ?
O16 Cu4 O15 102.1(6) 11_566 . ?
O16 Cu4 O15 76.3(6) . . ?
O16 Cu4 O15 103.7(6) . 11_566 ?
O18 Cu4 Gd1 83.2(2) 12_656 . ?
O18 Cu4 Gd1 91.7(2) 12_656 12_656 ?
O18 Cu4 O15 160.6(6) 12_656 11_566 ?
O15 Cu4 Gd1 89.5(5) 11_566 . ?
O15 Cu4 Gd1 95.3(5) . . ?
O15 Cu4 Gd1 88.8(5) . 12_656 ?
O15 Cu4 Gd1 96.1(5) 11_566 12_656 ?
O15 Cu4 O18 164.3(6) . 12_656 ?
O15 Cu4 O15 34.3(8) . 11_566 ?
O6 Cu2 O26 90.6(4) . . ?
O6 Cu2 N1 81.9(4) . . ?
O6 Cu2 O11 86.3(4) . . ?
O24 Cu2 O6 83.2(4) . . ?
O24 Cu2 O26 92.9(4) . . ?
O24 Cu2 N1 164.9(4) . . ?
O24 Cu2 O11 84.1(4) . . ?
N1 Cu2 O26 89.8(4) . . ?
N1 Cu2 O11 92.4(5) . . ?
N17 Cu2 O6 176.5(5) . . ?
N17 Cu2 O24 100.3(5) . . ?
N17 Cu2 O26 89.0(5) . . ?
N17 Cu2 N1 94.6(5) . . ?
N17 Cu2 O11 94.3(5) . . ?
O11 Cu2 O26 175.9(3) . . ?
O14 Cu3 O24 83.6(4) . . ?
O14 Cu3 O8 90.2(5) . . ?
O14 Cu3 N7 83.4(5) . . ?
O14 Cu3 O11 87.5(4) . . ?
O24 Cu3 O8 98.4(6) . . ?
O24 Cu3 O11 83.3(4) . . ?
N11 Cu3 O14 174.5(5) . . ?
N11 Cu3 O24 99.6(5) . . ?
N11 Cu3 O8 85.0(7) . . ?
N11 Cu3 N7 93.6(6) . . ?
N11 Cu3 O11 97.3(6) . . ?
N7 Cu3 O24 166.8(5) . . ?
N7 Cu3 O8 83.4(8) . . ?
N7 Cu3 O11 94.4(6) . . ?
O11 Cu3 O8 176.9(6) . . ?
O22 Cl1 O22 109.5(4) 3_675 2_765 ?
O22 Cl1 O22 109.5(4) . 2_765 ?
O22 Cl1 O22 109.5(4) . 3_675 ?
O30 Cl1 O22 109.5(4) . 3_675 ?
O30 Cl1 O22 109.5(4) . . ?
O30 Cl1 O22 109.5(4) . 2_765 ?
O9 Cl4 O5 112.6(9) . . ?
O9 Cl4 O13 107.1(11) . . ?
O21 Cl4 O9 110.3(8) . . ?
O21 Cl4 O5 111.4(10) . . ?
O21 Cl4 O13 108.8(10) . . ?
O13 Cl4 O5 106.4(11) . . ?
O31 Cl2 O19 113.7(10) . . ?
O25 Cl2 O31 111.1(10) . . ?
O25 Cl2 O19 109.3(10) . . ?
O27 Cl2 O31 110.8(12) . . ?
O27 Cl2 O19 107.1(12) . . ?
O27 Cl2 O25 104.4(10) . . ?
Gd1 O4 H4 110.6 . . ?
Cu1 O4 Gd1 105.3(3) 12_656 . ?
Cu1 O4 H4 110.6 12_656 . ?
Cu4 O4 Gd1 103.9(4) . . ?
Cu4 O4 Cu1 115.4(4) . 12_656 ?
Cu4 O4 H4 110.6 . . ?
Cu2 O6 Gd1 105.1(4) . 11_566 ?
C8 O6 Gd1 139.6(8) . 11_566 ?
C8 O6 Cu2 115.3(7) . . ?
C8 O3 Cu1 126.3(8) . . ?
Gd1 O10 H10 108.3 11_566 . ?
Cu1 O10 Gd1 106.3(3) 3_675 11_566 ?
Cu1 O10 Gd1 104.2(3) . 11_566 ?
Cu1 O10 Cu1 120.8(4) 3_675 . ?
Cu1 O10 H10 108.3 3_675 . ?
Cu1 O10 H10 108.3 . . ?
Gd1 O12 H12 111.5 12_656 . ?
Cu1 O12 Gd1 105.5(3) . 12_656 ?
Cu1 O12 Cu4 112.3(4) . . ?
Cu1 O12 H12 111.5 . . ?
Cu4 O12 Gd1 104.2(4) . 12_656 ?
Cu4 O12 H12 111.5 . . ?
Cu3 O14 Gd1 105.5(4) . 11_566 ?
C1 O14 Gd1 138.8(9) . 11_566 ?
C1 O14 Cu3 115.7(9) . . ?
Gd1 O16 H16 109.9 12_656 . ?
Cu4 O16 Gd1 106.5(4) . 12_656 ?
Cu4 O16 Gd1 103.8(3) 12_656 12_656 ?
Cu4 O16 Cu4 116.5(4) . 12_656 ?
Cu4 O16 H16 109.9 12_656 . ?
Cu4 O16 H16 109.9 . . ?
C1 O18 Cu4 125.2(9) . 11_566 ?
Gd1 O24 H24 111.6 11_566 . ?
Cu2 O24 Gd1 107.0(4) . 11_566 ?
Cu2 O24 Cu3 109.2(5) . . ?
Cu2 O24 H24 111.6 . . ?
Cu3 O24 Gd1 105.7(3) . 11_566 ?
Cu3 O24 H24 111.6 . . ?
Cu2 N1 H1BC 109.1 . . ?
Cu2 N1 H1BD 109.1 . . ?
Cu2 N1 H1AA 108.9 . . ?
Cu2 N1 H1AB 108.9 . . ?
H1BC N1 H1BD 107.9 . . ?
H1AA N1 H1AB 107.7 . . ?
C10B N1 Cu2 112.4(11) . . ?
C10B N1 H1BC 109.1 . . ?
C10B N1 H1BD 109.1 . . ?
C10A N1 Cu2 113.3(11) . . ?
C10A N1 H1AA 108.9 . . ?
C10A N1 H1AB 108.9 . . ?
O6 C8 C10B 119.0(13) . . ?
O6 C8 C10A 115.1(12) . . ?
O3 C8 O6 123.6(11) . . ?
O3 C8 C10B 116.3(13) . . ?
O3 C8 C10A 118.5(13) . . ?
C5 N11 Cu3 131.1(10) . . ?
C5 N11 C2 108.0 . . ?
C2 N11 Cu3 120.8(10) . . ?
N11 C5 H5 126.0 . . ?
N11 C5 C15 108.0 . . ?
C15 C5 H5 126.0 . . ?
C5 C15 H15 126.0 . . ?
N5 C15 C5 108.0 . . ?
N5 C15 H15 126.0 . . ?
C15 N5 H5A 126.0 . . ?
C2 N5 C15 108.0 . . ?
C2 N5 H5A 126.0 . . ?
N11 C2 H2 126.0 . . ?
N5 C2 N11 108.0 . . ?
N5 C2 H2 126.0 . . ?
C7 N23 H23 126.0 . . ?
C19 N23 H23 126.0 . . ?
C19 N23 C7 108.0 . . ?
N23 C7 H7 126.0 . . ?
N17 C7 N23 108.0 . . ?
N17 C7 H7 126.0 . . ?
C7 N17 Cu2 125.6(8) . . ?
C7 N17 C3 108.0 . . ?
C3 N17 Cu2 126.0(8) . . ?
N17 C3 H3 126.0 . . ?
N17 C3 C19 108.0 . . ?
C19 C3 H3 126.0 . . ?
N23 C19 C3 108.0 . . ?
N23 C19 H19 126.0 . . ?
C3 C19 H19 126.0 . . ?
O14 C1 C6 118.2(13) . . ?
O18 C1 O14 124.8(13) . . ?
O18 C1 C6 117.0(13) . . ?
H4BA C4B H4BB 109.5 . . ?
H4BA C4B H4BC 109.5 . . ?
H4BB C4B H4BC 109.5 . . ?
C10A C4B H4BA 109.5 . . ?
C10A C4B H4BB 109.5 . . ?
C10A C4B H4BC 109.5 . . ?
C1 C6 H6 105.0 . . ?
N7 C6 C1 110.2(14) . . ?
N7 C6 H6 105.0 . . ?
C9 C6 C1 118.7(18) . . ?
C9 C6 H6 105.0 . . ?
C9 C6 N7 111.8(19) . . ?
N1 C10B C8 107.7(16) . . ?
N1 C10B H10B 109.3 . . ?
N1 C10B C4A 112(3) . . ?
C8 C10B H10B 109.3 . . ?
C8 C10B C4A 109(3) . . ?
C4A C10B H10B 109.3 . . ?
Cu3 N7 H7A 109.3 . . ?
Cu3 N7 H7B 109.3 . . ?
C6 N7 Cu3 111.4(10) . . ?
C6 N7 H7A 109.3 . . ?
C6 N7 H7B 109.3 . . ?
H7A N7 H7B 108.0 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O2 Cl3 O2 95.4(15) 2_655 . ?
O2 Cl3 O2 95.4(15) 3_665 2_655 ?
O2 Cl3 O2 95.4(15) 3_665 . ?
O7 Cl3 O2 121.4(11) . . ?
O7 Cl3 O2 121.4(12) . 3_665 ?
O7 Cl3 O2 121.4(12) . 2_655 ?
O15 C12 O15 115.2(6) 3_675 . ?
O15 C12 O15 64.8(6) 2_765 10_776 ?
O15 C12 O15 180(4) 12_656 3_675 ?
O15 C12 O15 115.2(6) 2_765 . ?
O15 C12 O15 115.2(6) 12_656 11_566 ?
O15 C12 O15 115.2(6) 11_566 10_776 ?
O15 C12 O15 64.8(6) 3_675 11_566 ?
O15 C12 O15 64.8(6) 12_656 . ?
O15 C12 O15 64.8(6) 12_656 2_765 ?
O15 C12 O15 64.8(6) 11_566 . ?
O15 C12 O15 115.2(6) 3_675 2_765 ?
O15 C12 O15 180.0(17) 10_776 . ?
O15 C12 O15 180.0(17) 11_566 2_765 ?
O15 C12 O15 115.2(6) 12_656 10_776 ?
O15 C12 O15 64.8(6) 3_675 10_776 ?
Cu4 O15 Cu4 90.5(7) . 12_656 ?
C12 O15 Cu4 129.0(13) . 12_656 ?
C12 O15 Cu4 131.9(13) . . ?
C12 O15 O15 57.6(3) . 11_566 ?
C12 O15 O15 57.6(3) . 12_656 ?
O15 O15 Cu4 74.3(13) 11_566 . ?
O15 O15 Cu4 144.3(18) 12_656 . ?
O15 O15 Cu4 147(2) 11_566 12_656 ?
O15 O15 Cu4 71.4(13) 12_656 12_656 ?
O15 O15 O15 104.1(18) 11_566 12_656 ?
Cu2 O11 Cu3 79.6(4) . . ?
Cu2 O11 H11 140.2 . . ?
Cu3 O11 H11 140.2 . . ?
N1 C10A C8 102.3(15) . . ?
N1 C10A C4B 114(2) . . ?
N1 C10A H10A 109.9 . . ?
C8 C10A H10A 109.9 . . ?
C4B C10A C8 110.9(19) . . ?
C4B C10A H10A 109.9 . . ?
C10B C4A H4AA 109.5 . . ?
C10B C4A H4AB 109.5 . . ?
C10B C4A H4AC 109.5 . . ?
H4AA C4A H4AB 109.5 . . ?
H4AA C4A H4AC 109.5 . . ?
H4AB C4A H4AC 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
Gd1 Cu1 3.4811(19) 12_656 ?
Gd1 Cu4 3.4463(16) . ?
Gd1 Cu4 3.5006(16) 11_566 ?
Gd1 O1 2.396(8) . ?
Gd1 O4 2.390(9) . ?
Gd1 O6 2.518(8) 12_656 ?
Gd1 O10 2.423(8) 12_656 ?
Gd1 O12 2.442(9) 11_566 ?
Gd1 O14 2.518(9) 12_656 ?
Gd1 O16 2.398(7) 11_566 ?
Gd1 O20 2.408(9) . ?
Gd1 O24 2.479(8) 12_656 ?
Cu1 O4 1.976(9) 11_566 ?
Cu1 O3 2.301(8) . ?
Cu1 O10 1.974(8) . ?
Cu1 O10 1.958(8) 2_765 ?
Cu1 O12 1.961(8) . ?
Cu4 O4 1.974(7) . ?
Cu4 O12 1.980(7) . ?
Cu4 O16 1.970(9) 11_566 ?
Cu4 O16 1.960(9) . ?
Cu4 O18 2.342(9) 12_656 ?
Cu4 O15 2.37(2) 11_566 ?
Cu4 O15 2.33(2) . ?
Cu2 O6 1.984(9) . ?
Cu2 O24 1.968(10) . ?
Cu2 O26 2.646(10) . ?
Cu2 N1 2.004(12) . ?
Cu2 N17 1.889(8) . ?
Cu2 O11 2.529(11) . ?
Cu3 O14 1.966(9) . ?
Cu3 O24 2.005(9) . ?
Cu3 N11 1.893(9) . ?
Cu3 O8 2.67(2) . ?
Cu3 N7 1.984(14) . ?
Cu3 O11 2.533(14) . ?
Cl1 O22 1.460(10) 3_675 ?
Cl1 O22 1.460(10) . ?
Cl1 O22 1.460(10) 2_765 ?
Cl1 O30 1.401(14) . ?
Cl4 O9 1.401(12) . ?
Cl4 O5 1.457(15) . ?
Cl4 O21 1.395(13) . ?
Cl4 O13 1.432(18) . ?
Cl2 O31 1.546(17) . ?
Cl2 O19 1.546(18) . ?
Cl2 O25 1.530(14) . ?
Cl2 O27 1.510(18) . ?
O4 H4 1.0000 . ?
O6 C8 1.278(17) . ?
O3 C8 1.240(16) . ?
O10 H10 1.0000 . ?
O12 H12 1.0000 . ?
O14 C1 1.282(17) . ?
O16 H16 1.0000 . ?
O18 C1 1.228(17) . ?
O24 H24 1.0000 . ?
N1 H1BC 0.9100 . ?
N1 H1BD 0.9100 . ?
N1 H1AA 0.9100 . ?
N1 H1AB 0.9100 . ?
N1 C10B 1.468(10) . ?
N1 C10A 1.465(10) . ?
C8 C10B 1.50(3) . ?
C8 C10A 1.61(3) . ?
N11 C5 1.4200 . ?
N11 C2 1.4200 . ?
C5 H5 0.9500 . ?
C5 C15 1.4200 . ?
C15 H15 0.9500 . ?
C15 N5 1.4200 . ?
N5 H5A 0.8800 . ?
N5 C2 1.4200 . ?
C2 H2 0.9500 . ?
N23 H23 0.8800 . ?
N23 C7 1.4200 . ?
N23 C19 1.4200 . ?
C7 H7 0.9500 . ?
C7 N17 1.4200 . ?
N17 C3 1.4200 . ?
C3 H3 0.9500 . ?
C3 C19 1.4200 . ?
C19 H19 0.9500 . ?
C1 C6 1.49(2) . ?
C4B H4BA 0.9800 . ?
C4B H4BB 0.9800 . ?
C4B H4BC 0.9800 . ?
C4B C10A 1.519(10) . ?
C6 H6 1.0000 . ?
C6 N7 1.48(2) . ?
C6 C9 1.41(3) . ?
C10B H10B 1.0000 . ?
C10B C4A 1.521(11) . ?
N7 H7A 0.9100 . ?
N7 H7B 0.9100 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
Cl3 O2 1.452(10) . ?
Cl3 O2 1.452(10) 2_655 ?
Cl3 O2 1.452(10) 3_665 ?
Cl3 O7 1.441(14) . ?
C12 O15 1.29(2) 3_675 ?
C12 O15 1.29(2) . ?
C12 O15 1.29(2) 10_776 ?
C12 O15 1.29(2) 11_566 ?
C12 O15 1.29(2) 2_765 ?
C12 O15 1.29(2) 12_656 ?
O15 O15 1.39(3) 11_566 ?
O15 O15 1.39(2) 12_656 ?
O11 H11 0.9500 . ?
C10A H10A 1.0000 . ?
C4A H4AA 0.9800 . ?
C4A H4AB 0.9800 . ?
C4A H4AC 0.9800 . ?
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
O4 H4 O19 1.00 1.89 2.887(17) 172.2 12_656 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
Gd1 O6 C8 O3 -9(2) 11_566 . . . ?
Gd1 O6 C8 C10B -176.9(16) 11_566 . . . ?
Gd1 O6 C8 C10A 151.0(13) 11_566 . . . ?
Gd1 O14 C1 O18 4(3) 11_566 . . . ?
Gd1 O14 C1 C6 -177.3(13) 11_566 . . . ?
Cu1 O3 C8 O6 9(2) . . . . ?
Cu1 O3 C8 C10B 176.6(16) . . . . ?
Cu1 O3 C8 C10A -151.0(14) . . . . ?
Cu4 O18 C1 O14 -2(2) 11_566 . . . ?
Cu4 O18 C1 C6 179.2(13) 11_566 . . . ?
Cu2 O6 C8 O3 174.7(11) . . . . ?
Cu2 O6 C8 C10B 7(2) . . . . ?
Cu2 O6 C8 C10A -24.9(18) . . . . ?
Cu2 N1 C10B C8 21(3) . . . . ?
Cu2 N1 C10B C4A 140(4) . . . . ?
Cu2 N1 C10A C8 -32(2) . . . . ?
Cu2 N1 C10A C4B -152(2) . . . . ?
Cu2 N17 C3 C19 -173.0(9) . . . . ?
Cu3 O14 C1 O18 -178.7(14) . . . . ?
Cu3 O14 C1 C6 0(2) . . . . ?
Cu3 N11 C5 C15 -176.4(11) . . . . ?
Cu3 N11 C2 N5 176.9(10) . . . . ?
O6 C8 C10B N1 -18(3) . . . . ?
O6 C8 C10B C4A -141(4) . . . . ?
O6 C8 C10A N1 37(2) . . . . ?
O6 C8 C10A C4B 159(2) . . . . ?
O3 C8 C10B N1 173.1(16) . . . . ?
O3 C8 C10B C4A 51(4) . . . . ?
O3 C8 C10A N1 -161.1(15) . . . . ?
O3 C8 C10A C4B -40(3) . . . . ?
O14 C1 C6 N7 8(3) . . . . ?
O14 C1 C6 C9 139(2) . . . . ?
O18 C1 C6 N7 -173.3(17) . . . . ?
O18 C1 C6 C9 -43(3) . . . . ?
O24 Cu2 N17 C7 133.2(8) . . . . ?
O24 Cu2 N17 C3 -55.0(9) . . . . ?
O24 Cu3 N11 C5 56.1(11) . . . . ?
O24 Cu3 N11 C2 -120.0(8) . . . . ?
O26 Cu2 N17 C7 -134.0(8) . . . . ?
O26 Cu2 N17 C3 37.8(9) . . . . ?
N1 Cu2 N17 C7 -44.3(9) . . . . ?
N1 Cu2 N17 C3 127.5(9) . . . . ?
N11 C5 C15 N5 0.0 . . . . ?
C5 N11 C2 N5 0.0 . . . . ?
C5 C15 N5 C2 0.0 . . . . ?
C15 N5 C2 N11 0.0 . . . . ?
C2 N11 C5 C15 0.0 . . . . ?
N23 C7 N17 Cu2 173.0(9) . . . . ?
N23 C7 N17 C3 0.0 . . . . ?
C7 N23 C19 C3 0.0 . . . . ?
C7 N17 C3 C19 0.0 . . . . ?
N17 C3 C19 N23 0.0 . . . . ?
C19 N23 C7 N17 0.0 . . . . ?
C1 C6 N7 Cu3 -12(2) . . . . ?
O8 Cu3 N11 C5 -41.7(12) . . . . ?
O8 Cu3 N11 C2 142.3(10) . . . . ?
N7 Cu3 N11 C5 -124.7(12) . . . . ?
N7 Cu3 N11 C2 59.3(10) . . . . ?
C9 C6 N7 Cu3 -146(2) . . . . ?
O15 C12 O15 Cu4 -1.7(7) 12_656 . . 12_656 ?
O15 C12 O15 Cu4 178.2(8) 2_765 . . . ?
O15 C12 O15 Cu4 -140(3) 11_566 . . 12_656 ?
O15 C12 O15 Cu4 40(3) 2_765 . . 12_656 ?
O15 C12 O15 Cu4 136(3) 12_656 . . . ?
O15 C12 O15 Cu4 178.3(7) 3_675 . . 12_656 ?
O15 C12 O15 Cu4 -1.8(8) 11_566 . . . ?
O15 C12 O15 Cu4 -44(3) 3_675 . . . ?
O15 C12 O15 O15 180.000(8) 3_675 . . 12_656 ?
O15 C12 O15 O15 -42(3) 3_675 . . 11_566 ?
O15 C12 O15 O15 138(3) 12_656 . . 11_566 ?
O15 C12 O15 O15 -138(3) 11_566 . . 12_656 ?
O15 C12 O15 O15 42(3) 2_765 . . 12_656 ?
O15 C12 O15 O15 180.000(11) 2_765 . . 11_566 ?
O11 Cu2 N17 C7 48.4(9) . . . . ?
O11 Cu2 N17 C3 -139.7(9) . . . . ?
O11 Cu3 N11 C5 140.4(11) . . . . ?
O11 Cu3 N11 C2 -35.6(9) . . . . ?
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.000 0.000 0.000 1482 483 ' '
2 0.000 0.000 0.288 105 41 ' '
3 0.000 0.500 0.500 12 6 ' '
4 0.000 1.000 0.712 106 41 ' '
5 0.333 0.667 0.667 1481 482 ' '
6 0.167 0.333 0.833 12 7 ' '
7 0.167 0.833 0.833 12 6 ' '
8 0.333 0.667 0.378 106 41 ' '
9 0.333 0.667 0.955 105 41 ' '
10 0.333 0.167 0.167 13 7 ' '
11 0.667 0.333 0.333 1482 483 ' '
12 0.500 0.000 0.500 12 6 ' '
13 0.500 0.500 0.500 12 6 ' '
14 0.667 0.333 0.045 105 41 ' '
15 0.667 0.333 0.622 107 41 ' '
16 0.667 0.833 0.833 12 6 ' '
17 0.833 0.667 0.167 12 6 ' '
18 0.833 0.167 0.167 12 7 ' '
loop_
_exptl_oxdiff_crystal_face_indexfrac_h
_exptl_oxdiff_crystal_face_indexfrac_k
_exptl_oxdiff_crystal_face_indexfrac_l
_exptl_oxdiff_crystal_face_x
_exptl_oxdiff_crystal_face_y
_exptl_oxdiff_crystal_face_z
-5.5475 4.4870 -33.3135 -0.9452 0.0241 0.3256
5.5475 -4.4870 33.3135 0.9452 -0.0241 -0.3256
0.3057 11.0615 4.4228 -0.3583 0.0096 -0.9336
-0.3057 -11.0615 -4.4228 0.3583 -0.0096 0.9336
10.5699 -10.7491 -12.2889 0.2575 -0.8665 0.4276
-12.3736 8.7746 7.9983 -0.2823 0.9507 -0.1284
11.6764 -1.0262 4.6176 0.2297 -0.7759 -0.5876
-1.6251 10.7501 17.1463 -0.0855 0.2853 -0.9546
-9.4324 -2.5402 -9.3805 -0.1686 0.5704 0.8039
4.3752 -11.5158 -16.9375 0.1423 -0.4768 0.8674
-4.9858 -2.0002 -31.0194 -0.6241 0.0191 0.7776
3.0101 -3.9968 -35.0124 -0.5678 -0.5880 0.5593
4.9986 1.0043 -32.0103 -0.6942 -0.7039 0.0282
-5.9861 -6.0042 17.0035 0.5692 0.6183 0.5888
-4.0075 2.9962 36.0121 0.6231 0.6711 -0.4400
