#------------------------------------------------------------------------------
#$Date: 2019-11-07 22:06:10 +0200 (Thu, 07 Nov 2019) $
#$Revision: 223702 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/23/32/7233296.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_7233296
loop_
_publ_author_name
'Tripuramallu, Bharat Kumar'
'Titi, Hatem M.'
'Goswami, Soumyabrata'
'Phukan, Nithi'
_publ_section_title
;
 Location controlled symmetry reduction: paradigm of an open
 metalloporphyrin framework based on the tetracarboxy porphyrin linker
;
_journal_issue                   35
_journal_name_full               CrystEngComm
_journal_page_first              5216
_journal_paper_doi               10.1039/C9CE01107B
_journal_volume                  21
_journal_year                    2019
_chemical_formula_sum            'C49 H25 Gd N4 O10 Zn'
_chemical_formula_weight         1052.35
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_Hall           '-P 2yac'
_space_group_name_H-M_alt        'P 1 2/n 1'
_symmetry_space_group_name_Hall  '-P 2yac'
_symmetry_space_group_name_H-M   'P 1 2/n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_audit_creation_method           SHELXL-2017/1
_audit_update_record
;
2019-05-29 deposited with the CCDC.    2019-07-31 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 96.467(4)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   17.903(3)
_cell_length_b                   16.7851(16)
_cell_length_c                   21.149(2)
_cell_measurement_reflns_used    4849
_cell_measurement_temperature    110(2)
_cell_measurement_theta_max      23.380
_cell_measurement_theta_min      1.668
_cell_volume                     6314.9(14)
_computing_cell_refinement       'Saint, Bruker-AXS'
_computing_data_collection       'Apex2, Bruker-AXS'
_computing_data_reduction        'Saint, Bruker-AXS'
_computing_structure_refinement  'SHELXL-2017/1 (Sheldrick, 2017)'
_computing_structure_solution    'SHELXT 2014/4 (Sheldrick, 2014)'
_diffrn_ambient_temperature      110(2)
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'ApexDuo, Bruker-AXS'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0623
_diffrn_reflns_av_unetI/netI     0.0951
_diffrn_reflns_Laue_measured_fraction_full 0.988
_diffrn_reflns_Laue_measured_fraction_max 0.988
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            26408
_diffrn_reflns_point_group_measured_fraction_full 0.988
_diffrn_reflns_point_group_measured_fraction_max 0.988
_diffrn_reflns_theta_full        23.380
_diffrn_reflns_theta_max         23.380
_diffrn_reflns_theta_min         1.668
_diffrn_source                   'ImuS micro-focus'
_exptl_absorpt_coefficient_mu    1.466
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   'Sadabs, Bruker-AXS'
_exptl_crystal_colour            'dark red'
_exptl_crystal_density_diffrn    1.107
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       plate
_exptl_crystal_F_000             2084
_exptl_crystal_size_max          0.120
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.080
_exptl_transmission_factor_max   0.798
_exptl_transmission_factor_min   0.721
_refine_diff_density_max         4.348
_refine_diff_density_min         -0.848
_refine_diff_density_rms         0.138
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.061
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     575
_refine_ls_number_reflns         9115
_refine_ls_number_restraints     621
_refine_ls_restrained_S_all      1.035
_refine_ls_R_factor_all          0.1528
_refine_ls_R_factor_gt           0.0892
_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)+(0.1527P)²+14.5035P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2385
_refine_ls_wR_factor_ref         0.2851
_reflns_Friedel_coverage         0.000
_reflns_number_gt                4849
_reflns_number_total             9115
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            c9ce01107b2.cif
_cod_data_source_block           s1
_cod_depositor_comments          'Adding full bibliography for 7233296.cif.'
_cod_original_cell_volume        6315.0(13)
_cod_database_code               7233296
_shelx_shelxl_version_number     2017/1
_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_min   0.844
_shelx_estimated_absorpt_t_max   0.892
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
Gd Gd 0.72052(5) -0.05715(4) 0.08634(3) 0.0835(4) Uani 1 1 d . . .
Zn Zn 0.41359(8) 0.50360(7) 0.29163(6) 0.0460(4) Uani 1 1 d . . .
N1 N 0.4723(5) 0.4885(5) 0.2136(4) 0.044(2) Uani 1 1 d . . .
N2 N 0.4028(5) 0.6235(5) 0.2687(4) 0.045(2) Uani 1 1 d . . .
N3 N 0.3867(6) 0.5305(5) 0.3818(4) 0.052(2) Uani 1 1 d . . .
N4 N 0.4574(5) 0.3973(5) 0.3264(4) 0.050(2) Uani 1 1 d . . .
C5 C 0.5007(7) 0.4190(6) 0.1949(5) 0.047(3) Uani 1 1 d . . .
C6 C 0.5243(8) 0.4292(7) 0.1320(5) 0.061(3) Uani 1 1 d . . .
H6 H 0.547538 0.390076 0.108313 0.073 Uiso 1 1 calc R U .
C7 C 0.5071(7) 0.5041(7) 0.1136(6) 0.062(3) Uani 1 1 d . . .
H7 H 0.513997 0.528095 0.074049 0.075 Uiso 1 1 calc R U .
C8 C 0.4767(7) 0.5395(6) 0.1652(5) 0.049(3) Uani 1 1 d . . .
C9 C 0.4522(7) 0.6227(7) 0.1655(5) 0.055(3) Uani 1 1 d . . .
C10 C 0.4226(7) 0.6595(6) 0.2161(5) 0.052(3) Uani 1 1 d . . .
C11 C 0.4037(8) 0.7435(7) 0.2159(6) 0.074(4) Uani 1 1 d . . .
H11 H 0.409122 0.780973 0.183032 0.089 Uiso 1 1 calc R U .
C12 C 0.3768(9) 0.7574(7) 0.2716(6) 0.077(4) Uani 1 1 d . . .
H12 H 0.360771 0.807296 0.286449 0.092 Uiso 1 1 calc R U .
C13 C 0.3769(8) 0.6822(6) 0.3049(5) 0.059(3) Uani 1 1 d . . .
C14 C 0.3506(8) 0.6723(7) 0.3655(6) 0.059(3) Uani 1 1 d . . .
C15 C 0.3560(7) 0.6009(7) 0.4001(5) 0.054(3) Uani 1 1 d . . .
C16 C 0.3325(8) 0.5919(7) 0.4627(6) 0.065(3) Uani 1 1 d . . .
H16 H 0.309232 0.631087 0.486207 0.078 Uiso 1 1 calc R U .
C17 C 0.3505(7) 0.5155(7) 0.4814(6) 0.057(3) Uani 1 1 d . . .
H17 H 0.341406 0.491266 0.520434 0.069 Uiso 1 1 calc R U .
C18 C 0.3854(7) 0.4791(6) 0.4313(5) 0.048(3) Uani 1 1 d . . .
C19 C 0.4154(7) 0.4014(6) 0.4329(5) 0.050(3) Uani 1 1 d . . .
C20 C 0.4517(7) 0.3654(7) 0.3851(5) 0.053(3) Uani 1 1 d . . .
C21 C 0.4840(8) 0.2853(7) 0.3886(6) 0.066(3) Uani 1 1 d . . .
H21 H 0.484123 0.249815 0.423590 0.079 Uiso 1 1 calc R U .
C22 C 0.5129(8) 0.2704(8) 0.3348(6) 0.071(4) Uani 1 1 d . . .
H22 H 0.540436 0.224719 0.324552 0.086 Uiso 1 1 calc R U .
C23 C 0.4926(7) 0.3421(7) 0.2938(6) 0.055(3) Uani 1 1 d . . .
C24 C 0.5132(7) 0.3528(6) 0.2315(6) 0.057(3) Uani 1 1 d . . .
C25 C 0.4666(9) 0.6713(7) 0.1094(6) 0.067(3) Uani 1 1 d . . .
C26 C 0.5220(9) 0.7225(7) 0.1108(6) 0.071(4) Uani 1 1 d . . .
H26 H 0.556596 0.725391 0.148228 0.085 Uiso 1 1 calc R U .
C27 C 0.5329(10) 0.7737(7) 0.0594(6) 0.075(3) Uani 1 1 d . . .
C28 C 0.4879(11) 0.7687(9) 0.0059(7) 0.095(5) Uani 1 1 d . . .
H28 H 0.497950 0.799314 -0.029996 0.114 Uiso 1 1 calc R U .
C29 C 0.4271(12) 0.7198(10) 0.0021(7) 0.103(5) Uani 1 1 d . . .
H29 H 0.392409 0.721060 -0.035332 0.123 Uiso 1 1 calc R U .
C30 C 0.4139(11) 0.6680(8) 0.0509(7) 0.092(4) Uani 1 1 d . . .
H30 H 0.372534 0.632186 0.046688 0.111 Uiso 1 1 calc R U .
C31 C 0.6015(11) 0.8300(7) 0.0682(7) 0.082(4) Uani 1 1 d . . .
O32 O 0.6100(7) 0.8815(6) 0.0241(4) 0.093(2) Uani 1 1 d . U .
O33 O 0.6492(7) 0.8285(6) 0.1151(5) 0.093(2) Uani 1 1 d . . .
C34 C 0.3288(10) 0.7421(7) 0.3995(6) 0.074(4) Uani 1 1 d . . .
C35 C 0.3747(14) 0.7831(13) 0.4437(11) 0.165(10) Uani 1 1 d . . .
H35 H 0.425539 0.765757 0.449698 0.198 Uiso 1 1 calc R U .
C36 C 0.3580(14) 0.8445(12) 0.4800(11) 0.154(9) Uani 1 1 d . . .
H36 H 0.392186 0.861946 0.514862 0.184 Uiso 1 1 calc R U .
C37 C 0.2946(13) 0.8788(11) 0.4662(8) 0.108(5) Uani 1 1 d . . .
C38 C 0.2401(14) 0.8471(14) 0.4215(10) 0.144(8) Uani 1 1 d . . .
H38 H 0.191630 0.870339 0.413447 0.173 Uiso 1 1 calc R U .
C39 C 0.2612(14) 0.7747(14) 0.3868(10) 0.152(9) Uani 1 1 d . . .
H39 H 0.225840 0.751614 0.355155 0.182 Uiso 1 1 calc R U .
C40 C 0.2685(13) 0.9549(11) 0.5019(9) 0.096(5) Uani 1 1 d . . .
O41 O 0.2087(7) 0.9833(7) 0.4883(5) 0.099(4) Uani 1 1 d . . .
O42 O 0.3214(8) 0.9839(8) 0.5441(6) 0.121(4) Uani 1 1 d . . .
C43 C 0.4136(8) 0.3574(7) 0.4943(6) 0.058(3) Uani 1 1 d . . .
C44 C 0.3668(8) 0.2893(6) 0.4981(6) 0.059(3) Uani 1 1 d . . .
H44 H 0.338114 0.268674 0.461218 0.071 Uiso 1 1 calc R U .
C45 C 0.3642(8) 0.2532(7) 0.5584(6) 0.068(3) Uani 1 1 d . . .
C46 C 0.4093(10) 0.2829(9) 0.6105(6) 0.088(5) Uani 1 1 d . . .
H46 H 0.409820 0.257834 0.650780 0.106 Uiso 1 1 calc R U .
C47 C 0.4534(9) 0.3485(9) 0.6040(7) 0.085(4) Uani 1 1 d . . .
H47 H 0.483035 0.368599 0.640545 0.102 Uiso 1 1 calc R U .
C48 C 0.4563(8) 0.3849(9) 0.5489(6) 0.076(4) Uani 1 1 d . . .
H48 H 0.487722 0.430207 0.546664 0.091 Uiso 1 1 calc R U .
C49 C 0.3174(10) 0.1838(8) 0.5639(7) 0.076(4) Uani 1 1 d . . .
O50 O 0.2748(7) 0.1586(5) 0.5180(4) 0.092(3) Uani 1 1 d . . .
O51 O 0.3205(7) 0.1483(6) 0.6178(4) 0.098(4) Uani 1 1 d . . .
C52 C 0.5491(9) 0.2800(7) 0.2041(6) 0.069(3) Uani 1 1 d . . .
C53 C 0.5029(9) 0.2136(7) 0.1824(6) 0.073(4) Uani 1 1 d . . .
H53 H 0.450343 0.214566 0.185234 0.088 Uiso 1 1 calc R U .
C54 C 0.5353(9) 0.1492(8) 0.1576(6) 0.076(4) Uani 1 1 d . . .
H54 H 0.506101 0.104336 0.142685 0.091 Uiso 1 1 calc R U .
C55 C 0.6152(10) 0.1512(8) 0.1547(6) 0.071(3) Uani 1 1 d . . .
C56 C 0.6576(10) 0.2137(8) 0.1744(7) 0.087(4) Uani 1 1 d . . .
H56 H 0.710118 0.213244 0.171476 0.104 Uiso 1 1 calc R U .
C57 C 0.6232(10) 0.2810(9) 0.1998(7) 0.089(4) Uani 1 1 d . . .
H57 H 0.652490 0.326215 0.213613 0.107 Uiso 1 1 calc R U .
C58 C 0.6503(11) 0.0779(10) 0.1258(8) 0.089(4) Uani 1 1 d . . .
O59 O 0.6123(6) 0.0220(6) 0.1082(5) 0.092(3) Uani 1 1 d . U .
O60 O 0.7217(7) 0.0814(6) 0.1235(6) 0.102(3) Uani 1 1 d . . .
C61 C 0.750000 -0.0331(16) 0.250000 0.108(3) Uani 1 2 d S T P
H61 H 0.750001 0.023479 0.249999 0.129 Uiso 1 2 calc R U P
O62 O 0.7397(7) -0.0623(6) 0.1973(5) 0.108(3) Uani 1 1 d . . .
C63 C 0.250000 0.4909(8) 0.250000 0.040(3) Uani 1 2 d S T P
H63 H 0.250000 0.547507 0.250000 0.048 Uiso 1 2 calc R U P
O64 O 0.3120(4) 0.4548(4) 0.2588(3) 0.0458(18) 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'
Gd Gd -0.1653 3.9035 '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'
Zn Zn 0.2839 1.4301 '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
O62 Gd O51 71.1(4) . 4_655
O62 Gd O41 151.0(4) . 4_665
O51 Gd O41 124.1(4) 4_655 4_665
O62 Gd O33 74.9(4) . 1_545
O51 Gd O33 79.8(4) 4_655 1_545
O41 Gd O33 128.9(4) 4_665 1_545
O62 Gd O59 81.9(4) . .
O51 Gd O59 152.0(3) 4_655 .
O41 Gd O59 83.6(4) 4_665 .
O33 Gd O59 86.1(3) 1_545 .
O62 Gd O42 110.9(5) . 4_665
O51 Gd O42 82.1(4) 4_655 4_665
O41 Gd O42 54.6(4) 4_665 4_665
O33 Gd O42 157.8(4) 1_545 4_665
O59 Gd O42 115.6(4) . 4_665
O62 Gd O60 73.6(4) . .
O51 Gd O60 122.6(4) 4_655 .
O41 Gd O60 77.6(4) 4_665 .
O33 Gd O60 131.0(3) 1_545 .
O59 Gd O60 53.2(4) . .
O42 Gd O60 70.1(4) 4_665 .
O62 Gd O32 122.5(4) . 1_545
O51 Gd O32 114.2(4) 4_655 1_545
O41 Gd O32 76.6(4) 4_665 1_545
O33 Gd O32 52.5(3) 1_545 1_545
O59 Gd O32 73.9(3) . 1_545
O42 Gd O32 126.6(4) 4_665 1_545
O60 Gd O32 122.8(4) . 1_545
O62 Gd O50 122.2(4) . 4_655
O51 Gd O50 52.9(3) 4_655 4_655
O41 Gd O50 81.7(3) 4_665 4_655
O33 Gd O50 81.7(3) 1_545 4_655
O59 Gd O50 148.3(4) . 4_655
O42 Gd O50 77.2(4) 4_665 4_655
O60 Gd O50 147.2(4) . 4_655
O32 Gd O50 75.5(4) 1_545 4_655
O62 Gd C40 132.0(5) . 4_665
O51 Gd C40 108.0(5) 4_655 4_665
O41 Gd C40 26.0(5) 4_665 4_665
O33 Gd C40 153.0(5) 1_545 4_665
O59 Gd C40 95.6(5) . 4_665
O42 Gd C40 29.3(5) 4_665 4_665
O60 Gd C40 67.4(5) . 4_665
O32 Gd C40 102.0(5) 1_545 4_665
O50 Gd C40 82.9(4) 4_655 4_665
O62 Gd C58 75.4(4) . .
O51 Gd C58 142.4(5) 4_655 .
O41 Gd C58 80.7(4) 4_665 .
O33 Gd C58 107.7(5) 1_545 .
O59 Gd C58 25.5(4) . .
O42 Gd C58 94.5(5) 4_665 .
O60 Gd C58 27.7(4) . .
O32 Gd C58 97.9(5) 1_545 .
O50 Gd C58 162.2(4) 4_655 .
C40 Gd C58 82.4(5) 4_665 .
O62 Gd C49 96.8(4) . 4_655
O51 Gd C49 26.9(4) 4_655 4_655
O41 Gd C49 103.9(4) 4_665 4_655
O33 Gd C49 78.2(4) 1_545 4_655
O59 Gd C49 164.0(4) . 4_655
O42 Gd C49 79.8(4) 4_665 4_655
O60 Gd C49 141.8(5) . 4_655
O32 Gd C49 93.9(4) 1_545 4_655
O50 Gd C49 26.1(3) 4_655 4_655
C40 Gd C49 97.0(5) 4_665 4_655
C58 Gd C49 168.1(5) . 4_655
O64 Zn N4 93.6(3) . .
O64 Zn N3 96.3(3) . .
N4 Zn N3 88.8(4) . .
O64 Zn N1 101.1(3) . .
N4 Zn N1 88.3(4) . .
N3 Zn N1 162.5(4) . .
O64 Zn N2 104.7(3) . .
N4 Zn N2 161.7(4) . .
N3 Zn N2 88.8(4) . .
N1 Zn N2 88.5(3) . .
C8 N1 C5 105.8(9) . .
C8 N1 Zn 127.4(7) . .
C5 N1 Zn 125.6(7) . .
C10 N2 C13 106.1(9) . .
C10 N2 Zn 127.0(7) . .
C13 N2 Zn 126.8(7) . .
C18 N3 C15 106.7(9) . .
C18 N3 Zn 126.7(7) . .
C15 N3 Zn 126.0(8) . .
C23 N4 C20 106.3(9) . .
C23 N4 Zn 126.5(8) . .
C20 N4 Zn 127.0(8) . .
N1 C5 C24 125.7(10) . .
N1 C5 C6 109.0(9) . .
C24 C5 C6 124.9(10) . .
C7 C6 C5 107.2(10) . .
C7 C6 H6 126.4 . .
C5 C6 H6 126.4 . .
C6 C7 C8 105.5(11) . .
C6 C7 H7 127.2 . .
C8 C7 H7 127.2 . .
N1 C8 C7 112.5(10) . .
N1 C8 C9 124.1(9) . .
C7 C8 C9 123.4(10) . .
C10 C9 C8 124.6(10) . .
C10 C9 C25 119.1(10) . .
C8 C9 C25 116.1(9) . .
N2 C10 C9 126.4(10) . .
N2 C10 C11 110.8(10) . .
C9 C10 C11 122.6(11) . .
C12 C11 C10 105.8(11) . .
C12 C11 H11 127.1 . .
C10 C11 H11 127.1 . .
C11 C12 C13 107.1(10) . .
C11 C12 H12 126.4 . .
C13 C12 H12 126.4 . .
N2 C13 C14 126.1(10) . .
N2 C13 C12 109.9(10) . .
C14 C13 C12 123.9(10) . .
C15 C14 C13 124.0(10) . .
C15 C14 C34 116.0(10) . .
C13 C14 C34 119.1(10) . .
N3 C15 C14 126.4(10) . .
N3 C15 C16 109.6(10) . .
C14 C15 C16 124.0(11) . .
C17 C16 C15 106.3(10) . .
C17 C16 H16 126.8 . .
C15 C16 H16 126.8 . .
C16 C17 C18 107.0(10) . .
C16 C17 H17 126.5 . .
C18 C17 H17 126.5 . .
N3 C18 C19 124.5(10) . .
N3 C18 C17 110.3(10) . .
C19 C18 C17 125.1(10) . .
C20 C19 C18 126.1(10) . .
C20 C19 C43 118.1(10) . .
C18 C19 C43 115.6(10) . .
N4 C20 C19 125.1(11) . .
N4 C20 C21 109.7(10) . .
C19 C20 C21 125.0(11) . .
C22 C21 C20 108.7(11) . .
C22 C21 H21 125.6 . .
C20 C21 H21 125.6 . .
C21 C22 C23 104.6(12) . .
C21 C22 H22 127.7 . .
C23 C22 H22 127.7 . .
N4 C23 C24 124.8(10) . .
N4 C23 C22 110.5(10) . .
C24 C23 C22 124.5(11) . .
C5 C24 C23 126.1(11) . .
C5 C24 C52 119.3(10) . .
C23 C24 C52 114.6(10) . .
C26 C25 C30 117.2(13) . .
C26 C25 C9 122.7(13) . .
C30 C25 C9 119.9(13) . .
C25 C26 C27 123.4(15) . .
C25 C26 H26 118.3 . .
C27 C26 H26 118.3 . .
C28 C27 C26 119.8(15) . .
C28 C27 C31 122.9(13) . .
C26 C27 C31 117.2(14) . .
C27 C28 C29 119.9(15) . .
C27 C28 H28 120.1 . .
C29 C28 H28 120.1 . .
C28 C29 C30 122.4(17) . .
C28 C29 H29 118.8 . .
C30 C29 H29 118.8 . .
C29 C30 C25 117.0(16) . .
C29 C30 H30 121.5 . .
C25 C30 H30 121.5 . .
O33 C31 O32 117.8(15) . .
O33 C31 C27 123.5(12) . .
O32 C31 C27 118.7(15) . .
O33 C31 Gd 57.7(8) . 1_565
O32 C31 Gd 60.3(8) . 1_565
C27 C31 Gd 175.8(10) . 1_565
C31 O32 Gd 92.7(10) . 1_565
C31 O33 Gd 96.8(8) . 1_565
C39 C34 C35 113.4(16) . .
C39 C34 C14 121.5(16) . .
C35 C34 C14 125.0(17) . .
C36 C35 C34 129(2) . .
C36 C35 H35 115.6 . .
C34 C35 H35 115.6 . .
C37 C36 C35 118(2) . .
C37 C36 H36 121.1 . .
C35 C36 H36 121.1 . .
C36 C37 C38 121.4(19) . .
C36 C37 C40 124(2) . .
C38 C37 C40 114.4(19) . .
C37 C38 C39 117(2) . .
C37 C38 H38 121.5 . .
C39 C38 H38 121.5 . .
C34 C39 C38 121(2) . .
C34 C39 H39 119.6 . .
C38 C39 H39 119.6 . .
O41 C40 O42 125.4(18) . .
O41 C40 C37 121.3(19) . .
O42 C40 C37 113.1(19) . .
O41 C40 Gd 63.5(10) . 4_566
O42 C40 Gd 64.8(9) . 4_566
C37 C40 Gd 165.4(12) . 4_566
C40 O41 Gd 90.5(12) . 4_566
C40 O42 Gd 85.9(11) . 4_566
C48 C43 C44 119.4(11) . .
C48 C43 C19 119.6(11) . .
C44 C43 C19 121.0(11) . .
C45 C44 C43 118.3(12) . .
C45 C44 H44 120.8 . .
C43 C44 H44 120.8 . .
C46 C45 C44 119.0(12) . .
C46 C45 C49 121.2(12) . .
C44 C45 C49 119.7(12) . .
C47 C46 C45 120.1(13) . .
C47 C46 H46 120.0 . .
C45 C46 H46 120.0 . .
C48 C47 C46 122.8(14) . .
C48 C47 H47 118.6 . .
C46 C47 H47 118.6 . .
C47 C48 C43 120.4(14) . .
C47 C48 H48 119.8 . .
C43 C48 H48 119.8 . .
O50 C49 O51 119.9(13) . .
O50 C49 C45 121.5(12) . .
O51 C49 C45 118.6(14) . .
O50 C49 Gd 62.5(7) . 4_556
O51 C49 Gd 57.6(7) . 4_556
C45 C49 Gd 173.6(9) . 4_556
C49 O50 Gd 91.4(8) . 4_556
C49 O51 Gd 95.4(9) . 4_556
C57 C52 C53 121.9(12) . .
C57 C52 C24 118.6(13) . .
C53 C52 C24 119.5(14) . .
C54 C53 C52 119.1(15) . .
C54 C53 H53 120.4 . .
C52 C53 H53 120.4 . .
C53 C54 C55 117.8(14) . .
C53 C54 H54 121.1 . .
C55 C54 H54 121.1 . .
C56 C55 C54 122.6(13) . .
C56 C55 C58 120.6(16) . .
C54 C55 C58 116.8(14) . .
C55 C56 C57 119.2(16) . .
C55 C56 H56 120.4 . .
C57 C56 H56 120.4 . .
C52 C57 C56 119.3(15) . .
C52 C57 H57 120.3 . .
C56 C57 H57 120.3 . .
O59 C58 O60 123.8(15) . .
O59 C58 C55 120.6(17) . .
O60 C58 C55 115.6(15) . .
O59 C58 Gd 61.5(9) . .
O60 C58 Gd 62.5(8) . .
C55 C58 Gd 174.1(12) . .
C58 O59 Gd 93.0(11) . .
C58 O60 Gd 89.9(9) . .
O62 C61 O62 132(3) 2_655 .
O62 C61 H61 113.8 2_655 .
O62 C61 H61 113.9 . .
C61 O62 Gd 154.0(14) . .
O64 C63 O64 122.5(13) . 2
O64 C63 H63 118.7 . .
O64 C63 H63 118.7 2 .
C63 O64 Zn 126.4(7) . .
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
Gd O62 2.335(10) .
Gd O51 2.390(10) 4_655
Gd O41 2.405(10) 4_665
Gd O33 2.421(10) 1_545
Gd O59 2.435(10) .
Gd O42 2.437(13) 4_665
Gd O60 2.454(10) .
Gd O32 2.474(11) 1_545
Gd O50 2.500(8) 4_655
Gd C40 2.687(17) 4_665
Gd C58 2.767(16) .
Gd C49 2.817(14) 4_655
Zn O64 2.043(8) .
Zn N4 2.051(9) .
Zn N3 2.069(9) .
Zn N1 2.070(8) .
Zn N2 2.074(8) .
N1 C8 1.343(13) .
N1 C5 1.348(13) .
N2 C10 1.347(13) .
N2 C13 1.361(13) .
N3 C18 1.358(14) .
N3 C15 1.376(14) .
N4 C23 1.353(14) .
N4 C20 1.367(14) .
C5 C24 1.358(15) .
C5 C6 1.449(15) .
C6 C7 1.342(16) .
C6 H6 0.9500 .
C7 C8 1.404(15) .
C7 H7 0.9500 .
C8 C9 1.464(15) .
C9 C10 1.391(15) .
C9 C25 1.487(16) .
C10 C11 1.450(16) .
C11 C12 1.344(16) .
C11 H11 0.9500 .
C12 C13 1.444(16) .
C12 H12 0.9500 .
C13 C14 1.423(16) .
C14 C15 1.403(16) .
C14 C34 1.451(16) .
C15 C16 1.441(15) .
C16 C17 1.370(17) .
C16 H16 0.9500 .
C17 C18 1.427(15) .
C17 H17 0.9500 .
C18 C19 1.410(16) .
C19 C20 1.398(16) .
C19 C43 1.497(16) .
C20 C21 1.462(16) .
C21 C22 1.325(17) .
C21 H21 0.9500 .
C22 C23 1.504(17) .
C22 H22 0.9500 .
C23 C24 1.419(16) .
C24 C52 1.526(16) .
C25 C26 1.310(19) .
C25 C30 1.47(2) .
C26 C27 1.417(16) .
C26 H26 0.9500 .
C27 C28 1.32(2) .
C27 C31 1.54(2) .
C28 C29 1.36(2) .
C28 H28 0.9500 .
C29 C30 1.39(2) .
C29 H29 0.9500 .
C30 H30 0.9500 .
C31 O33 1.236(18) .
C31 O32 1.293(15) .
C34 C39 1.33(2) .
C34 C35 1.36(2) .
C35 C36 1.34(2) .
C35 H35 0.9500 .
C36 C37 1.28(3) .
C36 H36 0.9500 .
C37 C38 1.39(3) .
C37 C40 1.58(2) .
C38 C39 1.49(3) .
C38 H38 0.9500 .
C39 H39 0.9500 .
C40 O41 1.18(2) .
C40 O42 1.32(2) .
C43 C48 1.391(17) .
C43 C44 1.425(16) .
C44 C45 1.418(16) .
C44 H44 0.9500 .
C45 C46 1.384(19) .
C45 C49 1.447(18) .
C46 C47 1.369(19) .
C46 H46 0.9500 .
C47 C48 1.321(18) .
C47 H47 0.9500 .
C48 H48 0.9500 .
C49 O50 1.238(17) .
C49 O51 1.282(15) .
C52 C57 1.34(2) .
C52 C53 1.43(2) .
C53 C54 1.359(18) .
C53 H53 0.9500 .
C54 C55 1.44(2) .
C54 H54 0.9500 .
C55 C56 1.33(2) .
C55 C58 1.54(2) .
C56 C57 1.419(19) .
C56 H56 0.9500 .
C57 H57 0.9500 .
C58 O59 1.194(18) .
C58 O60 1.286(19) .
C61 O62 1.212(14) 2_655
C61 O62 1.212(14) .
C61 H61 0.9500 .
C63 O64 1.260(9) .
C63 O64 1.260(9) 2
C63 H63 0.9500 .
