#------------------------------------------------------------------------------
#$Date: 2016-08-07 11:37:15 +0300 (Sun, 07 Aug 2016) $
#$Revision: 185290 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/22/43/7224371.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_7224371
loop_
_publ_author_name
'Zeng, Guang'
'Xing, Shanghua'
'Wang, Xiuru'
'Yang, Yulin'
'Xiao, Yang'
'Li, Zhenhua'
'Li, Guanghua'
'Shi, Zhan'
'Feng, Shouhua'
_publ_section_title
;
 Synthesis, structures and luminescence properties of 3d--4f
 heterometallic--organic frameworks (HMOFs) constructed from different
 copper halide clusters
;
_journal_issue                   23
_journal_name_full               CrystEngComm
_journal_page_first              4336
_journal_paper_doi               10.1039/C5CE02544C
_journal_volume                  18
_journal_year                    2016
_chemical_formula_moiety         'C46 H48 Cu4 Gd I4 N3 O13'
_chemical_formula_sum            'C46 H48 Cu4 Gd I4 N3 O13'
_chemical_formula_weight         1769.88
_chemical_melting_point          ?
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_Hall           '-P 1'
_space_group_name_H-M_alt        'P -1'
_symmetry_space_group_name_Hall  '-P 1'
_symmetry_space_group_name_H-M   'P -1'
_atom_sites_solution_hydrogens   mixed
_audit_creation_method           SHELXL-2014/7
_audit_update_record
;
2016-02-20 deposited with the CCDC.
2016-02-23 downloaded from the CCDC.
;
_cell_angle_alpha                104.08(3)
_cell_angle_beta                 100.39(3)
_cell_angle_gamma                97.03(3)
_cell_formula_units_Z            2
_cell_length_a                   9.6323(19)
_cell_length_b                   16.676(3)
_cell_length_c                   21.182(4)
_cell_measurement_reflns_used    14282
_cell_measurement_temperature    293(2)
_cell_measurement_theta_max      27.473
_cell_measurement_theta_min      2.998
_cell_volume                     3196.4(13)
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_diffrn_ambient_temperature      293(2)
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.974
_diffrn_measurement_device_type  'Rigaku RAXIS-RAPID'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0335
_diffrn_reflns_av_unetI/netI     0.0465
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.974
_diffrn_reflns_limit_h_max       10
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            31002
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.974
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.473
_diffrn_reflns_theta_min         2.998
_exptl_absorpt_coefficient_mu    4.316
_exptl_absorpt_correction_T_max  0.4587
_exptl_absorpt_correction_T_min  0.3701
_exptl_absorpt_correction_type   empirical
_exptl_absorpt_process_details   Process-auto
_exptl_crystal_colour            colourless
_exptl_crystal_density_diffrn    1.839
_exptl_crystal_description       block
_exptl_crystal_F_000             1682
_exptl_crystal_size_max          0.25
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.19
_platon_squeeze_details
;
;
_refine_diff_density_max         0.964
_refine_diff_density_min         -1.178
_refine_diff_density_rms         0.176
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.069
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     517
_refine_ls_number_reflns         14282
_refine_ls_number_restraints     10
_refine_ls_restrained_S_all      1.069
_refine_ls_R_factor_all          0.0553
_refine_ls_R_factor_gt           0.0392
_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)+(0.0664P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1141
_refine_ls_wR_factor_ref         0.1201
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10842
_reflns_number_total             14282
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c5ce02544c2.cif
_cod_data_source_block           aaa
_cod_depositor_comments
;
The following automatic conversions were performed:

'_chemical_melting_point' value 'not measured' was changed to '?' -
the value is undefined or not given.

Automatic conversion script
Id: cif_fix_values 4268 2015-11-12 08:31:59Z antanas 

 Adding full bibliography for 7224368--7224371.cif.
;
_cod_original_cell_volume        3196.3(12)
_cod_database_code               7224371
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'
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
Gd1 Gd 0.77664(2) 0.01350(2) 0.49731(2) 0.02637(7) Uani 1 1 d D .
Cu1 Cu 0.46200(8) 0.31722(6) 0.09884(4) 0.0511(2) Uani 1 1 d . .
Cu2 Cu 0.51374(8) 0.44241(5) 0.04037(4) 0.0502(2) Uani 1 1 d . .
Cu3 Cu 0.31938(9) 0.44455(6) 0.12205(5) 0.0617(2) Uani 1 1 d . .
Cu4 Cu 0.25496(8) 0.32682(5) 0.00169(4) 0.0502(2) Uani 1 1 d . .
I1 I 0.58871(4) 0.47754(3) 0.17426(2) 0.05222(12) Uani 1 1 d . .
I2 I 0.48967(4) 0.27962(3) -0.02938(2) 0.04469(11) Uani 1 1 d . .
I3 I 0.19593(4) 0.28844(3) 0.11258(2) 0.05056(12) Uani 1 1 d . .
I4 I 0.26220(4) 0.48978(3) -0.00001(2) 0.04423(11) Uani 1 1 d . .
O1 O 0.8593(4) 0.0836(3) 0.42211(18) 0.0379(9) Uani 1 1 d . .
O2 O 1.0766(4) 0.0509(3) 0.4399(2) 0.0468(10) Uani 1 1 d . .
O3 O 0.9516(4) 0.1245(3) 0.57207(19) 0.0404(9) Uani 1 1 d . .
O4 O 1.1704(4) 0.0914(3) 0.58677(18) 0.0423(10) Uani 1 1 d . .
O5 O 0.6694(4) 0.0432(3) 0.59008(18) 0.0418(10) Uani 1 1 d . .
O6 O 0.4411(4) -0.0157(3) 0.57023(17) 0.0400(9) Uani 1 1 d . .
O7 O 0.7032(6) 0.1649(4) 0.5138(3) 0.0826(17) Uani 1 1 d D .
H7A H 0.800(3) 0.1997(12) 0.528(4) 0.124 Uiso 1 1 d D U
H7B H 0.662(8) 0.169(2) 0.553(3) 0.124 Uiso 1 1 d D U
O8 O 0.6156(5) -0.1184(3) 0.4870(3) 0.0578(12) Uani 1 1 d D .
H8A H 0.522(3) -0.1131(17) 0.492(4) 0.087 Uiso 1 1 d D U
H8B H 0.640(5) -0.1683(10) 0.469(4) 0.087 Uiso 1 1 d D U
N1 N 0.5978(5) 0.2534(4) 0.1412(3) 0.0483(13) Uani 1 1 d . .
N2 N 0.7920(6) 0.4741(3) 0.8316(3) 0.0499(13) Uani 1 1 d . .
N3 N 1.0773(5) 0.2619(3) 0.9324(2) 0.0437(12) Uani 1 1 d . .
C1 C 0.5618(7) 0.1993(4) 0.1749(3) 0.0498(15) Uani 1 1 d . .
H1 H 0.4658 0.1862 0.1759 0.060 Uiso 1 1 calc R U
C2 C 0.6596(6) 0.1616(4) 0.2086(3) 0.0512(17) Uani 1 1 d . .
H2 H 0.6275 0.1232 0.2303 0.061 Uiso 1 1 calc R U
C3 C 0.8039(6) 0.1801(4) 0.2103(3) 0.0413(13) Uani 1 1 d . .
C4 C 0.8355(7) 0.2335(5) 0.1730(4) 0.069(2) Uani 1 1 d . .
H4 H 0.9301 0.2465 0.1697 0.083 Uiso 1 1 calc R U
C5 C 0.7351(8) 0.2683(6) 0.1408(4) 0.075(3) Uani 1 1 d . .
H5 H 0.7647 0.3047 0.1169 0.091 Uiso 1 1 calc R U
C6 C 0.9092(6) 0.1430(4) 0.2462(3) 0.0415(13) Uani 1 1 d . .
C7 C 0.8953(5) 0.1262(4) 0.3064(3) 0.0362(12) Uani 1 1 d . .
H7 H 0.8140 0.1367 0.3227 0.043 Uiso 1 1 calc R U
C8 C 0.9984(5) 0.0944(3) 0.3424(3) 0.0323(11) Uani 1 1 d . .
C9 C 1.1206(6) 0.0776(4) 0.3179(3) 0.0467(15) Uani 1 1 d . .
H9 H 1.1910 0.0562 0.3418 0.056 Uiso 1 1 calc R U
C10 C 1.1359(7) 0.0926(5) 0.2588(3) 0.062(2) Uani 1 1 d . .
H10 H 1.2172 0.0818 0.2426 0.074 Uiso 1 1 calc R U
C11 C 1.0308(7) 0.1240(5) 0.2224(3) 0.0573(19) Uani 1 1 d . .
H11 H 1.0417 0.1325 0.1816 0.069 Uiso 1 1 calc R U
C12 C 0.9781(5) 0.0747(4) 0.4066(2) 0.0328(11) Uani 1 1 d . .
C13 C 0.7380(7) 0.3990(4) 0.7890(3) 0.0523(16) Uani 1 1 d . .
H13 H 0.6388 0.3842 0.7757 0.063 Uiso 1 1 calc R U
C14 C 0.8192(6) 0.3416(4) 0.7631(3) 0.0431(14) Uani 1 1 d . .
H14 H 0.7749 0.2901 0.7336 0.052 Uiso 1 1 calc R U
C15 C 0.9658(6) 0.3615(3) 0.7815(3) 0.0373(12) Uani 1 1 d . .
C16 C 1.0222(7) 0.4400(4) 0.8263(4) 0.0577(19) Uani 1 1 d . .
H16 H 1.1210 0.4561 0.8410 0.069 Uiso 1 1 calc R U
C17 C 0.9347(7) 0.4935(5) 0.8488(4) 0.063(2) Uani 1 1 d . .
H17 H 0.9764 0.5460 0.8775 0.075 Uiso 1 1 calc R U
C18 C 1.0623(6) 0.3047(4) 0.7569(3) 0.0354(12) Uani 1 1 d . .
C19 C 1.0247(6) 0.2465(3) 0.6959(3) 0.0340(11) Uani 1 1 d . .
H19 H 0.9340 0.2412 0.6696 0.041 Uiso 1 1 calc R U
C20 C 1.1186(6) 0.1945(3) 0.6719(3) 0.0335(11) Uani 1 1 d . .
C21 C 1.2538(6) 0.2030(4) 0.7111(3) 0.0439(14) Uani 1 1 d . .
H21 H 1.3173 0.1693 0.6957 0.053 Uiso 1 1 calc R U
C22 C 1.2961(6) 0.2616(4) 0.7735(3) 0.0471(15) Uani 1 1 d . .
H22 H 1.3875 0.2676 0.7995 0.057 Uiso 1 1 calc R U
C23 C 1.1993(7) 0.3106(4) 0.7958(3) 0.0458(14) Uani 1 1 d . .
H23 H 1.2259 0.3486 0.8379 0.055 Uiso 1 1 calc R U
C24 C 1.0760(5) 0.1324(3) 0.6050(3) 0.0321(11) Uani 1 1 d . .
C25 C 1.0780(6) 0.1932(4) 0.8845(3) 0.0455(14) Uani 1 1 d . .
H25 H 1.1653 0.1755 0.8821 0.055 Uiso 1 1 calc R U
C26 C 0.9601(6) 0.1476(4) 0.8391(3) 0.0470(15) Uani 1 1 d . .
H26 H 0.9684 0.1011 0.8062 0.056 Uiso 1 1 calc R U
C27 C 0.8256(6) 0.1705(4) 0.8416(3) 0.0387(13) Uani 1 1 d . .
C28 C 0.8239(6) 0.2416(4) 0.8917(3) 0.0476(15) Uani 1 1 d . .
H28 H 0.7379 0.2599 0.8964 0.057 Uiso 1 1 calc R U
C29 C 0.9510(6) 0.2849(4) 0.9344(3) 0.0520(17) Uani 1 1 d . .
H29 H 0.9478 0.3334 0.9666 0.062 Uiso 1 1 calc R U
C30 C 0.6933(5) 0.1227(4) 0.7953(3) 0.0361(12) Uani 1 1 d . .
C31 C 0.6867(5) 0.0947(3) 0.7265(2) 0.0310(11) Uani 1 1 d . .
H31 H 0.7680 0.1069 0.7103 0.037 Uiso 1 1 calc R U
C32 C 0.5625(5) 0.0497(3) 0.6825(2) 0.0278(10) Uani 1 1 d . .
C33 C 0.4400(5) 0.0302(4) 0.7059(3) 0.0353(12) Uani 1 1 d . .
H33 H 0.3557 0.0001 0.6765 0.042 Uiso 1 1 calc R U
C34 C 0.4460(6) 0.0566(4) 0.7743(3) 0.0408(14) Uani 1 1 d . .
H34 H 0.3657 0.0427 0.7907 0.049 Uiso 1 1 calc R U
C35 C 0.5705(6) 0.1033(4) 0.8180(3) 0.0419(13) Uani 1 1 d . .
H35 H 0.5717 0.1219 0.8632 0.050 Uiso 1 1 calc R U
C36 C 0.5570(5) 0.0235(4) 0.6089(2) 0.0300(11) Uani 1 1 d . .
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
I I -0.4742 1.8119 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Gd Gd -0.1653 3.9035 '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
O2 Gd1 O6 151.42(16) 2_756 2_656
O2 Gd1 O4 78.99(15) 2_756 2_756
O6 Gd1 O4 91.79(14) 2_656 2_756
O2 Gd1 O5 84.73(14) 2_756 .
O6 Gd1 O5 88.57(13) 2_656 .
O4 Gd1 O5 146.28(15) 2_756 .
O2 Gd1 O3 75.06(16) 2_756 .
O6 Gd1 O3 130.79(15) 2_656 .
O4 Gd1 O3 123.58(13) 2_756 .
O5 Gd1 O3 79.25(13) . .
O2 Gd1 O1 122.22(13) 2_756 .
O6 Gd1 O1 79.90(13) 2_656 .
O4 Gd1 O1 74.19(15) 2_756 .
O5 Gd1 O1 138.69(15) . .
O3 Gd1 O1 78.91(14) . .
O2 Gd1 O8 78.45(17) 2_756 .
O6 Gd1 O8 72.98(16) 2_656 .
O4 Gd1 O8 72.71(15) 2_756 .
O5 Gd1 O8 75.21(15) . .
O3 Gd1 O8 144.54(16) . .
O1 Gd1 O8 135.95(16) . .
O2 Gd1 O7 136.09(18) 2_756 .
O6 Gd1 O7 65.69(17) 2_656 .
O4 Gd1 O7 139.03(17) 2_756 .
O5 Gd1 O7 70.47(17) . .
O3 Gd1 O7 65.28(16) . .
O1 Gd1 O7 68.62(16) . .
O8 Gd1 O7 125.85(16) . .
N1 Cu1 I3 115.96(15) . .
N1 Cu1 Cu4 151.59(18) . .
I3 Cu1 Cu4 61.97(3) . .
N1 Cu1 Cu3 144.74(17) . .
I3 Cu1 Cu3 60.61(4) . .
Cu4 Cu1 Cu3 61.84(4) . .
N1 Cu1 I2 103.36(16) . .
I3 Cu1 I2 114.02(5) . .
Cu4 Cu1 I2 58.73(3) . .
Cu3 Cu1 I2 109.70(4) . .
N1 Cu1 Cu2 130.16(15) . .
I3 Cu1 Cu2 113.50(4) . .
Cu4 Cu1 Cu2 63.34(4) . .
Cu3 Cu1 Cu2 61.94(4) . .
I2 Cu1 Cu2 60.17(3) . .
N1 Cu1 I1 98.60(17) . .
I3 Cu1 I1 109.02(4) . .
Cu4 Cu1 I1 108.89(5) . .
Cu3 Cu1 I1 56.43(3) . .
I2 Cu1 I1 115.00(4) . .
Cu2 Cu1 I1 58.97(3) . .
I4 Cu2 I1 106.96(4) 2_665 .
I4 Cu2 I4 115.52(3) 2_665 .
I1 Cu2 I4 111.65(4) . .
I4 Cu2 Cu1 135.63(4) 2_665 .
I1 Cu2 Cu1 61.33(4) . .
I4 Cu2 Cu1 108.14(4) . .
I4 Cu2 I2 99.29(4) 2_665 .
I1 Cu2 I2 116.78(4) . .
I4 Cu2 I2 106.36(5) . .
Cu1 Cu2 I2 59.74(3) . .
I4 Cu2 Cu3 153.74(4) 2_665 .
I1 Cu2 Cu3 56.00(3) . .
I4 Cu2 Cu3 62.74(3) . .
Cu1 Cu2 Cu3 58.11(4) . .
I2 Cu2 Cu3 106.31(4) . .
I4 Cu2 Cu4 145.77(4) 2_665 .
I1 Cu2 Cu4 105.89(5) . .
I4 Cu2 Cu4 59.07(3) . .
Cu1 Cu2 Cu4 57.13(4) . .
I2 Cu2 Cu4 56.61(4) . .
Cu3 Cu2 Cu4 58.49(4) . .
I4 Cu2 Cu2 57.98(3) 2_665 2_665
I1 Cu2 Cu2 128.27(5) . 2_665
I4 Cu2 Cu2 57.55(4) . 2_665
Cu1 Cu2 Cu2 163.93(5) . 2_665
I2 Cu2 Cu2 114.56(5) . 2_665
Cu3 Cu2 Cu2 114.09(5) . 2_665
Cu4 Cu2 Cu2 106.87(5) . 2_665
N2 Cu3 I1 113.44(16) 2_666 .
N2 Cu3 Cu1 159.43(17) 2_666 .
I1 Cu3 Cu1 63.68(4) . .
N2 Cu3 I3 108.85(16) 2_666 .
I1 Cu3 I3 113.90(5) . .
Cu1 Cu3 I3 59.11(3) . .
N2 Cu3 Cu4 132.85(16) 2_666 .
I1 Cu3 Cu4 112.34(5) . .
Cu1 Cu3 Cu4 58.77(4) . .
I3 Cu3 Cu4 60.40(4) . .
N2 Cu3 Cu2 138.40(17) 2_666 .
I1 Cu3 Cu2 60.57(3) . .
Cu1 Cu3 Cu2 59.96(4) . .
I3 Cu3 Cu2 110.57(4) . .
Cu4 Cu3 Cu2 61.62(4) . .
N2 Cu3 I4 94.68(17) 2_666 .
I1 Cu3 I4 110.98(4) . .
Cu1 Cu3 I4 105.39(4) . .
I3 Cu3 I4 113.51(5) . .
Cu4 Cu3 I4 58.37(3) . .
Cu2 Cu3 I4 57.43(3) . .
N3 Cu4 I2 111.77(14) 1_454 .
N3 Cu4 Cu1 144.66(16) 1_454 .
I2 Cu4 Cu1 61.77(3) . .
N3 Cu4 I3 100.71(14) 1_454 .
I2 Cu4 I3 113.87(4) . .
Cu1 Cu4 I3 58.76(3) . .
N3 Cu4 I4 105.37(16) 1_454 .
I2 Cu4 I4 108.40(4) . .
Cu1 Cu4 I4 109.55(5) . .
I3 Cu4 I4 116.20(4) . .
N3 Cu4 Cu3 137.97(14) 1_454 .
I2 Cu4 Cu3 110.17(4) . .
Cu1 Cu4 Cu3 59.39(4) . .
I3 Cu4 Cu3 58.78(3) . .
I4 Cu4 Cu3 62.99(4) . .
N3 Cu4 Cu2 151.16(15) 1_454 .
I2 Cu4 Cu2 59.81(3) . .
Cu1 Cu4 Cu2 59.53(4) . .
I3 Cu4 Cu2 107.86(4) . .
I4 Cu4 Cu2 58.32(3) . .
Cu3 Cu4 Cu2 59.89(4) . .
Cu3 I1 Cu2 63.44(4) . .
Cu3 I1 Cu1 59.88(4) . .
Cu2 I1 Cu1 59.69(4) . .
Cu4 I2 Cu1 59.50(4) . .
Cu4 I2 Cu2 63.58(4) . .
Cu1 I2 Cu2 60.10(4) . .
Cu1 I3 Cu3 60.28(4) . .
Cu1 I3 Cu4 59.28(4) . .
Cu3 I3 Cu4 60.82(4) . .
Cu2 I4 Cu2 64.48(4) 2_665 .
Cu2 I4 Cu4 115.36(4) 2_665 .
Cu2 I4 Cu4 62.61(4) . .
Cu2 I4 Cu3 117.63(4) 2_665 .
Cu2 I4 Cu3 59.83(3) . .
Cu4 I4 Cu3 58.64(4) . .
C12 O1 Gd1 120.4(3) . .
C12 O2 Gd1 168.5(4) . 2_756
C24 O3 Gd1 136.6(4) . .
C24 O4 Gd1 145.8(4) . 2_756
C36 O5 Gd1 142.0(4) . .
C36 O6 Gd1 149.3(4) . 2_656
Gd1 O7 H7A 99.1(15) . .
Gd1 O7 H7B 100.7(15) . .
H7A O7 H7B 108(3) . .
Gd1 O8 H8A 115.8(17) . .
Gd1 O8 H8B 119.9(18) . .
H8A O8 H8B 122(2) . .
C5 N1 C1 115.3(5) . .
C5 N1 Cu1 120.0(4) . .
C1 N1 Cu1 124.6(4) . .
C13 N2 C17 115.9(5) . .
C13 N2 Cu3 126.4(4) . 2_666
C17 N2 Cu3 117.4(4) . 2_666
C29 N3 C25 116.1(5) . .
C29 N3 Cu4 120.4(4) . 1_656
C25 N3 Cu4 123.4(4) . 1_656
N1 C1 C2 123.5(6) . .
N1 C1 H1 118.2 . .
C2 C1 H1 118.2 . .
C3 C2 C1 121.0(5) . .
C3 C2 H2 119.5 . .
C1 C2 H2 119.5 . .
C4 C3 C2 113.5(5) . .
C4 C3 C6 124.1(5) . .
C2 C3 C6 122.4(5) . .
C5 C4 C3 122.9(6) . .
C5 C4 H4 118.6 . .
C3 C4 H4 118.6 . .
N1 C5 C4 123.8(6) . .
N1 C5 H5 118.1 . .
C4 C5 H5 118.1 . .
C7 C6 C11 117.3(5) . .
C7 C6 C3 121.6(5) . .
C11 C6 C3 121.0(5) . .
C8 C7 C6 122.0(5) . .
C8 C7 H7 119.0 . .
C6 C7 H7 119.0 . .
C7 C8 C9 119.5(5) . .
C7 C8 C12 120.6(4) . .
C9 C8 C12 119.9(5) . .
C10 C9 C8 119.6(5) . .
C10 C9 H9 120.2 . .
C8 C9 H9 120.2 . .
C9 C10 C11 120.7(5) . .
C9 C10 H10 119.7 . .
C11 C10 H10 119.7 . .
C10 C11 C6 120.9(5) . .
C10 C11 H11 119.5 . .
C6 C11 H11 119.5 . .
O2 C12 O1 124.6(5) . .
O2 C12 C8 119.0(4) . .
O1 C12 C8 116.4(4) . .
N2 C13 C14 124.5(6) . .
N2 C13 H13 117.7 . .
C14 C13 H13 117.7 . .
C15 C14 C13 119.3(6) . .
C15 C14 H14 120.3 . .
C13 C14 H14 120.3 . .
C14 C15 C16 116.1(5) . .
C14 C15 C18 123.6(5) . .
C16 C15 C18 120.3(5) . .
C17 C16 C15 121.0(6) . .
C17 C16 H16 119.5 . .
C15 C16 H16 119.5 . .
N2 C17 C16 123.1(6) . .
N2 C17 H17 118.4 . .
C16 C17 H17 118.4 . .
C19 C18 C23 117.6(5) . .
C19 C18 C15 122.5(5) . .
C23 C18 C15 119.9(5) . .
C18 C19 C20 122.3(5) . .
C18 C19 H19 118.9 . .
C20 C19 H19 118.9 . .
C21 C20 C19 118.6(5) . .
C21 C20 C24 120.0(5) . .
C19 C20 C24 121.3(5) . .
C20 C21 C22 120.8(5) . .
C20 C21 H21 119.6 . .
C22 C21 H21 119.6 . .
C23 C22 C21 118.6(5) . .
C23 C22 H22 120.7 . .
C21 C22 H22 120.7 . .
C22 C23 C18 122.0(5) . .
C22 C23 H23 119.0 . .
C18 C23 H23 119.0 . .
O3 C24 O4 125.4(5) . .
O3 C24 C20 118.2(4) . .
O4 C24 C20 116.4(5) . .
N3 C25 C26 124.3(6) . .
N3 C25 H25 117.9 . .
C26 C25 H25 117.9 . .
C25 C26 C27 120.0(6) . .
C25 C26 H26 120.0 . .
C27 C26 H26 120.0 . .
C28 C27 C26 116.0(5) . .
C28 C27 C30 121.1(5) . .
C26 C27 C30 122.9(5) . .
C29 C28 C27 119.3(6) . .
C29 C28 H28 120.3 . .
C27 C28 H28 120.3 . .
N3 C29 C28 124.2(6) . .
N3 C29 H29 117.9 . .
C28 C29 H29 117.9 . .
C35 C30 C31 117.9(5) . .
C35 C30 C27 121.0(5) . .
C31 C30 C27 121.1(4) . .
C32 C31 C30 121.6(4) . .
C32 C31 H31 119.2 . .
C30 C31 H31 119.2 . .
C31 C32 C33 120.1(4) . .
C31 C32 C36 120.4(4) . .
C33 C32 C36 119.5(4) . .
C32 C33 C34 118.8(5) . .
C32 C33 H33 120.6 . .
C34 C33 H33 120.6 . .
C35 C34 C33 120.6(5) . .
C35 C34 H34 119.7 . .
C33 C34 H34 119.7 . .
C30 C35 C34 121.0(5) . .
C30 C35 H35 119.5 . .
C34 C35 H35 119.5 . .
O5 C36 O6 124.1(4) . .
O5 C36 C32 117.3(4) . .
O6 C36 C32 118.6(4) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd1 O2 2.304(4) 2_756
Gd1 O6 2.325(4) 2_656
Gd1 O4 2.350(4) 2_756
Gd1 O5 2.357(3) .
Gd1 O3 2.371(4) .
Gd1 O1 2.382(3) .
Gd1 O8 2.471(5) .
Gd1 O7 2.663(6) .
Cu1 N1 2.008(5) .
Cu1 I3 2.6305(10) .
Cu1 Cu4 2.6449(14) .
Cu1 Cu3 2.6621(14) .
Cu1 I2 2.7045(11) .
Cu1 Cu2 2.7142(13) .
Cu1 I1 2.7585(15) .
Cu2 I4 2.6845(11) 2_665
Cu2 I1 2.6940(12) .
Cu2 I4 2.6972(11) .
Cu2 I2 2.7161(13) .
Cu2 Cu3 2.7668(13) .
Cu2 Cu4 2.8142(15) .
Cu2 Cu2 2.8709(18) 2_665
Cu3 N2 2.011(5) 2_666
Cu3 I1 2.5643(12) .
Cu3 I3 2.6709(13) .
Cu3 Cu4 2.7268(16) .
Cu3 I4 2.8449(13) .
Cu4 N3 2.030(5) 1_454
Cu4 I2 2.6238(11) .
Cu4 I3 2.7157(11) .
Cu4 I4 2.7189(11) .
I4 Cu2 2.6844(11) 2_665
O1 C12 1.262(6) .
O2 C12 1.242(6) .
O2 Gd1 2.304(4) 2_756
O3 C24 1.247(6) .
O4 C24 1.262(6) .
O4 Gd1 2.350(4) 2_756
O5 C36 1.255(6) .
O6 C36 1.255(6) .
O6 Gd1 2.325(4) 2_656
O7 H7A 0.99(2) .
O7 H7B 0.98(2) .
O8 H8A 0.938(17) .
O8 H8B 0.903(16) .
N1 C5 1.317(8) .
N1 C1 1.330(8) .
N2 C13 1.332(8) .
N2 C17 1.333(8) .
N2 Cu3 2.011(5) 2_666
N3 C29 1.324(8) .
N3 C25 1.335(8) .
N3 Cu4 2.030(5) 1_656
C1 C2 1.383(8) .
C1 H1 0.9300 .
C2 C3 1.378(8) .
C2 H2 0.9300 .
C3 C4 1.370(8) .
C3 C6 1.446(8) .
C4 C5 1.352(9) .
C4 H4 0.9300 .
C5 H5 0.9300 .
C6 C7 1.395(7) .
C6 C11 1.397(8) .
C7 C8 1.378(7) .
C7 H7 0.9300 .
C8 C9 1.401(7) .
C8 C12 1.515(7) .
C9 C10 1.366(8) .
C9 H9 0.9300 .
C10 C11 1.392(9) .
C10 H10 0.9300 .
C11 H11 0.9300 .
C13 C14 1.382(8) .
C13 H13 0.9300 .
C14 C15 1.371(8) .
C14 H14 0.9300 .
C15 C16 1.395(8) .
C15 C18 1.477(7) .
C16 C17 1.362(9) .
C16 H16 0.9300 .
C17 H17 0.9300 .
C18 C19 1.369(7) .
C18 C23 1.403(8) .
C19 C20 1.403(7) .
C19 H19 0.9300 .
C20 C21 1.384(8) .
C20 C24 1.490(7) .
C21 C22 1.395(8) .
C21 H21 0.9300 .
C22 C23 1.385(8) .
C22 H22 0.9300 .
C23 H23 0.9300 .
C25 C26 1.354(8) .
C25 H25 0.9300 .
C26 C27 1.400(8) .
C26 H26 0.9300 .
C27 C28 1.391(8) .
C27 C30 1.464(7) .
C28 C29 1.381(8) .
C28 H28 0.9300 .
C29 H29 0.9300 .
C30 C35 1.386(7) .
C30 C31 1.403(7) .
C31 C32 1.379(7) .
C31 H31 0.9300 .
C32 C33 1.392(6) .
C32 C36 1.502(6) .
C33 C34 1.396(7) .
C33 H33 0.9300 .
C34 C35 1.386(8) .
C34 H34 0.9300 .
C35 H35 0.9300 .
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
O7 H7B O5 0.98(2) 2.41(3) 2.907(8) 110.8(16) .
O8 H8A O6 0.938(17) 2.34(4) 3.029(6) 130(4) .
O8 H8A O7 0.938(17) 2.205(18) 3.069(7) 153(2) 2_656
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
1 -0.016 0.000 0.000 347.5 -4.0
2 0.040 0.500 0.500 1005.7 16.9
