# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2017

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_dcogdx
_database_code_depnum_ccdc_archive 'CCDC 777296'
_audit_update_record             
;
2017-03-15 deposited with the CCDC.
2017-03-29 downloaded from the CCDC.
;

# start Validation Reply Form

_vrf_PLAT971_dcogdx              
;
PROBLEM: Check Calcd Residual Density  0.65A From     Gd2       3.69 eA-3

RESPONSE: This could not be modelled as it is too close to the atom.
;

# end Validation Reply Form

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            '2[Gd(dipic)3] 2[CoEn3] * 17(H2O)'
_chemical_melting_point          ?
_chemical_formula_moiety         
'2(C21 H9 Gd N3 O12), 2(C6 H24 Co N6), 17(H2 O)'
_chemical_formula_sum            'C54 H100 Co2 Gd2 N18 O41'
_chemical_formula_weight         2089.87

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'
Co Co 0.3494 0.9721 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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+1/2, -z'

_cell_length_a                   10.5112(5)
_cell_length_b                   16.4981(7)
_cell_length_c                   22.863(1)
_cell_angle_alpha                90
_cell_angle_beta                 90.391(1)
_cell_angle_gamma                90
_cell_volume                     3964.7(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8192
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      34.4

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.751
_exptl_crystal_F_000             2120
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    2.169
_shelx_estimated_absorpt_T_min   0.671
_shelx_estimated_absorpt_T_max   0.737
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.64
_exptl_absorpt_correction_T_max  0.79
_exptl_absorpt_process_details   
'SADABS - Bruker area detector absorption corrections'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker AXS CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            81752
_diffrn_reflns_av_unetI/netI     0.0625
_diffrn_reflns_av_R_equivalents  0.0440
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -28
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_limit_l_max       39
_diffrn_reflns_theta_min         1.522
_diffrn_reflns_theta_max         37.609
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.939
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.939
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.482
_diffrn_reflns_point_group_measured_fraction_full 0.518
_reflns_number_total             20280
_reflns_number_gt                15106
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     0.000
_reflns_Friedel_fraction_full    0.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL, v. 5.1'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0600P)²+5.2000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
No quotients, so Flack parameter determined by classical intensity fit
;
_refine_ls_abs_structure_Flack   0.018(9)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         20280
_refine_ls_number_parameters     1054
_refine_ls_number_restraints     66
_refine_ls_R_factor_all          0.0734
_refine_ls_R_factor_gt           0.0483
_refine_ls_wR_factor_ref         0.1206
_refine_ls_wR_factor_gt          0.1124
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.000
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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 0.20443(2) 0.50001(2) 0.73972(2) 0.01373(4) Uani 1 1 d . . . . .
N111 N 0.4450(4) 0.4859(2) 0.74911(19) 0.0131(8) Uani 1 1 d . U . . .
C111 C 0.5060(5) 0.5235(3) 0.7932(2) 0.0181(9) Uani 1 1 d . . . . .
C112 C 0.6369(5) 0.5178(4) 0.7994(3) 0.0226(12) Uani 1 1 d . . . . .
H112 H 0.6795 0.5434 0.8312 0.027 Uiso 1 1 calc R U . . .
C113 C 0.7043(7) 0.4740(5) 0.7582(4) 0.0317(15) Uani 1 1 d . . . . .
H113 H 0.7940 0.4689 0.7618 0.038 Uiso 1 1 calc R U . . .
C114 C 0.6418(6) 0.4377(4) 0.7122(3) 0.0246(12) Uani 1 1 d . . . . .
H114 H 0.6872 0.4085 0.6832 0.030 Uiso 1 1 calc R U . . .
C115 C 0.5099(5) 0.4450(4) 0.7092(2) 0.0178(10) Uani 1 1 d . . . . .
C116 C 0.4213(5) 0.5723(3) 0.8329(2) 0.0163(9) Uani 1 1 d . . . . .
C117 C 0.4298(5) 0.4079(3) 0.6616(3) 0.0177(10) Uani 1 1 d . . . . .
O111 O 0.3054(4) 0.5755(3) 0.81874(18) 0.0169(7) Uani 1 1 d . . . . .
O112 O 0.4725(4) 0.6056(3) 0.8767(2) 0.0228(8) Uani 1 1 d . . . . .
O113 O 0.3094(5) 0.4104(3) 0.6702(2) 0.0210(10) Uani 1 1 d . . . . .
O114 O 0.4824(5) 0.3814(3) 0.6171(2) 0.0252(9) Uani 1 1 d . . . . .
N121 N 0.0684(5) 0.3749(3) 0.7409(2) 0.0142(9) Uani 1 1 d . . . . .
C121 C 0.0727(5) 0.3240(3) 0.7862(3) 0.0172(9) Uani 1 1 d . . . . .
C122 C -0.0035(6) 0.2564(4) 0.7901(3) 0.0224(11) Uani 1 1 d . . . . .
H122 H 0.0012 0.2214 0.8230 0.027 Uiso 1 1 calc R U . . .
C123 C -0.0877(7) 0.2411(4) 0.7440(3) 0.0282(13) Uani 1 1 d . . . . .
H123 H -0.1420 0.1952 0.7456 0.034 Uiso 1 1 calc R U . . .
C124 C -0.0931(6) 0.2921(4) 0.6962(3) 0.0257(12) Uani 1 1 d . . . . .
H124 H -0.1484 0.2814 0.6641 0.031 Uiso 1 1 calc R U . . .
C125 C -0.0144(6) 0.3598(4) 0.6970(3) 0.0198(10) Uani 1 1 d . . . . .
C126 C 0.1696(5) 0.3476(3) 0.8325(2) 0.0161(9) Uani 1 1 d . . . . .
C127 C -0.0145(6) 0.4231(4) 0.6487(3) 0.0238(12) Uani 1 1 d . . . . .
O121 O 0.2413(4) 0.4066(3) 0.82016(18) 0.0168(7) Uani 1 1 d . . . . .
O122 O 0.1696(4) 0.3088(3) 0.8798(2) 0.0222(8) Uani 1 1 d . . . . .
O123 O 0.0512(4) 0.4864(2) 0.65949(19) 0.0223(9) Uani 1 1 d . . . . .
O124 O -0.0791(6) 0.4100(4) 0.6038(2) 0.0396(14) Uani 1 1 d . . . . .
N131 N 0.0993(5) 0.6367(3) 0.7285(2) 0.0166(9) Uani 1 1 d . . . . .
C131 C -0.0016(5) 0.6566(3) 0.7613(2) 0.0158(9) Uani 1 1 d . . . . .
C132 C -0.0690(6) 0.7263(4) 0.7530(3) 0.0215(11) Uani 1 1 d . . . . .
H132 H -0.1396 0.7387 0.7771 0.026 Uiso 1 1 calc R U . . .
C133 C -0.0319(7) 0.7794(4) 0.7082(3) 0.0249(12) Uani 1 1 d . . . . .
H133 H -0.0778 0.8280 0.7012 0.030 Uiso 1 1 calc R U . . .
C134 C 0.0717(6) 0.7599(4) 0.6745(3) 0.0237(12) Uani 1 1 d . . . . .
H134 H 0.0995 0.7949 0.6441 0.028 Uiso 1 1 calc R U . . .
C135 C 0.1352(6) 0.6869(4) 0.6864(2) 0.0180(10) Uani 1 1 d . . . . .
C136 C -0.0303(5) 0.5942(4) 0.8088(2) 0.0167(9) Uani 1 1 d . . . . .
C137 C 0.2462(5) 0.6576(4) 0.6510(2) 0.0181(10) Uani 1 1 d . . . . .
O131 O 0.0324(4) 0.5293(3) 0.80697(18) 0.0185(7) Uani 1 1 d . . . . .
O132 O -0.1145(4) 0.6122(3) 0.8448(2) 0.0263(9) Uani 1 1 d . . . . .
O133 O 0.2951(5) 0.5920(3) 0.6680(2) 0.0189(10) Uani 1 1 d . . . . .
O134 O 0.2838(5) 0.7016(3) 0.6094(2) 0.0255(9) Uani 1 1 d . . . . .
Gd2 Gd 0.68833(2) 0.00011(2) 0.76841(2) 0.01372(4) Uani 1 1 d . . . . .
N211 N 0.9281(4) -0.0126(3) 0.7465(2) 0.0179(9) Uani 1 1 d . U . . .
C211 C 0.9968(5) -0.0524(4) 0.7824(2) 0.0167(9) Uani 1 1 d . . . . .
C212 C 1.1282(6) -0.0551(4) 0.7751(3) 0.0239(12) Uani 1 1 d . . . . .
H212 H 1.1804 -0.0872 0.8001 0.029 Uiso 1 1 calc R U . . .
C213 C 1.1795(5) -0.0103(4) 0.7311(3) 0.0254(15) Uani 1 1 d . . . . .
H213 H 1.2692 -0.0104 0.7261 0.031 Uiso 1 1 calc R U . . .
C214 C 1.1048(5) 0.0354(4) 0.6933(3) 0.0245(12) Uani 1 1 d . . . . .
H214 H 1.1412 0.0671 0.6631 0.029 Uiso 1 1 calc R U . . .
C215 C 0.9719(5) 0.0326(4) 0.7020(3) 0.0196(10) Uani 1 1 d . . . . .
C216 C 0.9287(5) -0.0998(3) 0.8285(2) 0.0161(9) Uani 1 1 d . . . . .
C217 C 0.8752(6) 0.0771(4) 0.6654(3) 0.0199(10) Uani 1 1 d . . . . .
O211 O 0.8072(4) -0.0980(3) 0.8258(2) 0.0200(9) Uani 1 1 d . . . . .
O212 O 0.9934(4) -0.1356(3) 0.8656(2) 0.0224(8) Uani 1 1 d . . . . .
O213 O 0.7629(4) 0.0802(3) 0.68538(19) 0.0187(8) Uani 1 1 d . . . . .
O214 O 0.9074(4) 0.1075(3) 0.61809(19) 0.0244(9) Uani 1 1 d . . . . .
N221 N 0.6046(4) 0.1410(3) 0.7894(2) 0.0161(8) Uani 1 1 d . . . . .
C221 C 0.6560(5) 0.1853(3) 0.8327(3) 0.0171(9) Uani 1 1 d . . . . .
C222 C 0.6090(5) 0.2605(3) 0.8486(3) 0.0186(10) Uani 1 1 d . . . . .
H222 H 0.6471 0.2906 0.8795 0.022 Uiso 1 1 calc R U . . .
C223 C 0.5045(6) 0.2908(4) 0.8181(3) 0.0234(11) Uani 1 1 d . . . . .
H223 H 0.4705 0.3426 0.8275 0.028 Uiso 1 1 calc R U . . .
C224 C 0.4500(6) 0.2440(4) 0.7733(3) 0.0217(11) Uani 1 1 d . . . . .
H224 H 0.3783 0.2634 0.7521 0.026 Uiso 1 1 calc R U . . .
C225 C 0.5020(5) 0.1692(3) 0.7604(2) 0.0166(9) Uani 1 1 d . . . . .
C226 C 0.7670(5) 0.1446(3) 0.8639(3) 0.0177(10) Uani 1 1 d . . . . .
C227 C 0.4471(5) 0.1110(4) 0.7160(3) 0.0191(10) Uani 1 1 d . . . . .
O221 O 0.8037(4) 0.0770(3) 0.8418(2) 0.0183(8) Uani 1 1 d . . . . .
O222 O 0.8142(5) 0.1780(3) 0.9073(2) 0.0283(10) Uani 1 1 d . . . . .
O223 O 0.4981(4) 0.0416(3) 0.7147(2) 0.0206(8) Uani 1 1 d . . . . .
O224 O 0.3564(4) 0.1342(3) 0.6851(2) 0.0243(9) Uani 1 1 d . . . . .
N231 N 0.5496(5) -0.1219(3) 0.7713(2) 0.0172(8) Uani 1 1 d . . . . .
C231 C 0.4646(5) -0.1314(4) 0.8146(3) 0.0193(10) Uani 1 1 d . . . . .
C232 C 0.3824(6) -0.1966(4) 0.8159(3) 0.0268(13) Uani 1 1 d . . . . .
H232 H 0.3223 -0.2025 0.8465 0.032 Uiso 1 1 calc R U . . .
C233 C 0.3901(7) -0.2534(4) 0.7713(3) 0.0283(14) Uani 1 1 d . . . . .
H233 H 0.3338 -0.2985 0.7709 0.034 Uiso 1 1 calc R U . . .
C234 C 0.4789(7) -0.2452(4) 0.7273(3) 0.0278(14) Uani 1 1 d . . . . .
H234 H 0.4852 -0.2842 0.6969 0.033 Uiso 1 1 calc R U . . .
C235 C 0.5585(6) -0.1780(4) 0.7290(3) 0.0230(11) Uani 1 1 d . . . . .
C236 C 0.4653(5) -0.0643(4) 0.8595(3) 0.0198(10) Uani 1 1 d . . . . .
C237 C 0.6582(6) -0.1612(4) 0.6843(3) 0.0239(12) Uani 1 1 d . . . . .
O231 O 0.5417(4) -0.0066(3) 0.85091(17) 0.0205(8) Uani 1 1 d . . . . .
O232 O 0.3910(5) -0.0705(3) 0.9016(2) 0.0302(11) Uani 1 1 d . . . . .
O233 O 0.7136(4) -0.0944(3) 0.6875(2) 0.0227(9) Uani 1 1 d . . . . .
O234 O 0.6811(6) -0.2148(4) 0.6463(3) 0.0392(13) Uani 1 1 d . . . . .
Co1 Co 0.01080(6) 0.49356(6) 0.99567(3) 0.01341(13) Uani 1 1 d . . . . .
N11 N 0.1563(4) 0.4806(3) 1.0497(2) 0.0165(9) Uani 1 1 d . . . . .
H11C H 0.1430 0.5105 1.0825 0.020 Uiso 1 1 calc R U . . .
H11D H 0.1634 0.4277 1.0604 0.020 Uiso 1 1 calc R U . . .
C11 C 0.2767(5) 0.5075(6) 1.0212(2) 0.0220(11) Uani 1 1 d . . . . .
H11A H 0.3511 0.4807 1.0397 0.026 Uiso 1 1 calc R U . . .
H11B H 0.2871 0.5669 1.0249 0.026 Uiso 1 1 calc R U . . .
C12 C 0.2651(5) 0.4831(4) 0.9568(2) 0.0197(11) Uani 1 1 d . . . . .
H12A H 0.3355 0.5068 0.9339 0.024 Uiso 1 1 calc R U . . .
H12B H 0.2683 0.4234 0.9528 0.024 Uiso 1 1 calc R U . . .
N12 N 0.1403(4) 0.5147(3) 0.9356(2) 0.0178(10) Uani 1 1 d . . . . .
H12C H 0.1180 0.4898 0.9015 0.021 Uiso 1 1 calc R U . . .
H12D H 0.1460 0.5689 0.9287 0.021 Uiso 1 1 calc R U . . .
N13 N 0.0112(5) 0.3761(3) 0.9797(2) 0.0191(9) Uani 1 1 d . . . . .
H13C H 0.0768 0.3633 0.9556 0.023 Uiso 1 1 calc R U . . .
H13D H 0.0212 0.3480 1.0137 0.023 Uiso 1 1 calc R U . . .
C13 C -0.1116(6) 0.3545(4) 0.9516(3) 0.0264(13) Uani 1 1 d . . . . .
H13A H -0.1799 0.3516 0.9811 0.032 Uiso 1 1 calc R U . . .
H13B H -0.1052 0.3013 0.9318 0.032 Uiso 1 1 calc R U . . .
C14 C -0.1400(6) 0.4213(4) 0.9070(3) 0.0249(12) Uani 1 1 d . . . . .
H14A H -0.0802 0.4178 0.8738 0.030 Uiso 1 1 calc R U . . .
H14B H -0.2278 0.4155 0.8916 0.030 Uiso 1 1 calc R U . . .
N14 N -0.1255(4) 0.4999(5) 0.93713(18) 0.0181(7) Uani 1 1 d . . . . .
H14C H -0.1998 0.5134 0.9548 0.022 Uiso 1 1 calc R U . . .
H14D H -0.1070 0.5392 0.9106 0.022 Uiso 1 1 calc R U . . .
N15 N -0.1126(5) 0.4793(3) 1.0592(2) 0.0187(9) Uani 1 1 d . . . . .
H15C H -0.1894 0.4646 1.0439 0.022 Uiso 1 1 calc R U . . .
H15D H -0.0857 0.4391 1.0836 0.022 Uiso 1 1 calc R U . . .
C15 C -0.1258(6) 0.5569(4) 1.0927(3) 0.0227(11) Uani 1 1 d . . . . .
H15A H -0.0558 0.5625 1.1216 0.027 Uiso 1 1 calc R U . . .
H15B H -0.2078 0.5581 1.1137 0.027 Uiso 1 1 calc R U . . .
C16 C -0.1202(6) 0.6243(4) 1.0482(3) 0.0225(11) Uani 1 1 d . . . . .
H16A H -0.1968 0.6235 1.0228 0.027 Uiso 1 1 calc R U . . .
H16B H -0.1152 0.6776 1.0680 0.027 Uiso 1 1 calc R U . . .
N16 N -0.0032(5) 0.6095(3) 1.0129(2) 0.0177(8) Uani 1 1 d . . . . .
H16C H 0.0668 0.6264 1.0332 0.021 Uiso 1 1 calc R U . . .
H16D H -0.0076 0.6382 0.9789 0.021 Uiso 1 1 calc R U . . .
Co2 Co 0.40316(8) 0.56681(5) 0.49296(3) 0.01828(14) Uani 1 1 d . . . . .
N21 N 0.5335(5) 0.4863(3) 0.5110(2) 0.0212(10) Uani 1 1 d . . . . .
H21C H 0.4985 0.4448 0.5316 0.025 Uiso 1 1 calc R U . . .
H21D H 0.5652 0.4657 0.4771 0.025 Uiso 1 1 calc R U . . .
C21 C 0.6400(6) 0.5241(4) 0.5463(3) 0.0257(12) Uani 1 1 d . . . . .
H21A H 0.7007 0.5521 0.5203 0.031 Uiso 1 1 calc R U . . .
H21B H 0.6866 0.4820 0.5687 0.031 Uiso 1 1 calc R U . . .
C22 C 0.5778(6) 0.5843(4) 0.5876(3) 0.0251(12) Uani 1 1 d . . . . .
H22A H 0.5322 0.5553 0.6191 0.030 Uiso 1 1 calc R U . . .
H22B H 0.6430 0.6197 0.6058 0.030 Uiso 1 1 calc R U . . .
N22 N 0.4886(5) 0.6324(3) 0.5528(2) 0.0217(9) Uani 1 1 d . . . . .
H22C H 0.5313 0.6737 0.5352 0.026 Uiso 1 1 calc R U . . .
H22D H 0.4292 0.6546 0.5767 0.026 Uiso 1 1 calc R U . . .
N23 N 0.5057(5) 0.6181(4) 0.4324(2) 0.0231(10) Uani 1 1 d . . . . .
H23C H 0.5773 0.6395 0.4489 0.028 Uiso 1 1 calc R U . . .
H23D H 0.5298 0.5802 0.4058 0.028 Uiso 1 1 calc R U . . .
C23 C 0.4322(6) 0.6838(4) 0.4022(3) 0.0234(11) Uani 1 1 d . . . . .
H23A H 0.3815 0.6609 0.3695 0.028 Uiso 1 1 calc R U . . .
H23B H 0.4909 0.7250 0.3863 0.028 Uiso 1 1 calc R U . . .
C24 C 0.3457(7) 0.7216(4) 0.4469(3) 0.0265(12) Uani 1 1 d . . . . .
H24A H 0.3956 0.7539 0.4754 0.032 Uiso 1 1 calc R U . . .
H24B H 0.2829 0.7576 0.4275 0.032 Uiso 1 1 calc R U . . .
N24 N 0.2810(5) 0.6539(4) 0.4764(2) 0.0230(10) Uani 1 1 d . . . . .
H24C H 0.2171 0.6347 0.4531 0.028 Uiso 1 1 calc R U . . .
H24D H 0.2462 0.6717 0.5104 0.028 Uiso 1 1 calc R U . . .
N25 N 0.3242(5) 0.4939(5) 0.4346(2) 0.0223(10) Uani 1 1 d . . . . .
H25C H 0.3010 0.5230 0.4024 0.027 Uiso 1 1 calc R U . . .
H25D H 0.3817 0.4558 0.4233 0.027 Uiso 1 1 calc R U . . .
C25 C 0.2117(6) 0.4538(4) 0.4592(3) 0.0252(12) Uani 1 1 d . . . . .
H25A H 0.1953 0.4020 0.4386 0.030 Uiso 1 1 calc R U . . .
H25B H 0.1359 0.4889 0.4545 0.030 Uiso 1 1 calc R U . . .
C26 C 0.2375(7) 0.4381(5) 0.5234(3) 0.0280(13) Uani 1 1 d . . . . .
H26A H 0.1586 0.4207 0.5432 0.034 Uiso 1 1 calc R U . . .
H26B H 0.3023 0.3951 0.5281 0.034 Uiso 1 1 calc R U . . .
N26 N 0.2846(5) 0.5159(3) 0.5488(2) 0.0219(11) Uani 1 1 d . . . . .
H26C H 0.3253 0.5063 0.5834 0.026 Uiso 1 1 calc R U . . .
H26D H 0.2180 0.5497 0.5557 0.026 Uiso 1 1 calc R U . . .
O01 O -0.0914(4) 0.5702(3) 0.4592(2) 0.0357(12) Uani 1 1 d D . . . .
H01E H -0.1530 0.6031 0.4629 0.054 Uiso 1 1 d D U . . .
H01F H -0.0327 0.5924 0.4395 0.054 Uiso 1 1 d D U . . .
O02 O 0.6216(4) 0.7689(2) 1.0523(2) 0.0268(9) Uani 1 1 d D . . . .
H02E H 0.5982 0.7197 1.0550 0.040 Uiso 1 1 d D U . . .
H02F H 0.6868 0.7766 1.0738 0.040 Uiso 1 1 d D U . . .
O03 O 0.0255(5) 0.5975(3) 0.56666(15) 0.0337(11) Uani 1 1 d D . . . .
H03E H 0.0212 0.5708 0.5984 0.050 Uiso 1 1 d D U . . .
H03F H -0.0116 0.5708 0.5396 0.050 Uiso 1 1 d D U . . .
O04 O 0.2142(5) 0.2594(2) 0.6336(2) 0.0317(11) Uani 1 1 d D . . . .
H04E H 0.2377 0.3066 0.6439 0.048 Uiso 1 1 d D U . . .
H04F H 0.2486 0.2246 0.6562 0.048 Uiso 1 1 d D U . . .
O05 O 0.6842(3) 0.7205(3) 0.8582(2) 0.0331(11) Uani 1 1 d D . . . .
H05E H 0.6169 0.6961 0.8686 0.050 Uiso 1 1 d D U . . .
H05F H 0.7471 0.6883 0.8597 0.050 Uiso 1 1 d D U . . .
O06 O 0.5349(4) 0.8170(4) 0.5477(2) 0.0447(14) Uani 1 1 d D . . . .
H06E H 0.4623 0.8235 0.5631 0.067 Uiso 1 1 d D U . . .
H06F H 0.5896 0.8053 0.5739 0.067 Uiso 1 1 d D U . . .
O07 O 0.6090(4) 0.5317(2) 0.96663(18) 0.0284(10) Uani 1 1 d D . . . .
H07E H 0.5596 0.5519 0.9409 0.043 Uiso 1 1 d D U . . .
H07F H 0.6116 0.4805 0.9623 0.043 Uiso 1 1 d D U . . .
O08 O -0.1285(5) 0.7412(2) 0.5674(2) 0.0375(12) Uani 1 1 d D . . . .
H08E H -0.1290 0.6945 0.5832 0.056 Uiso 1 1 d D U . . .
H08F H -0.1764 0.7727 0.5868 0.056 Uiso 1 1 d D U . . .
O09 O 0.7362(5) 0.6963(3) 0.47135(18) 0.0375(13) Uani 1 1 d D . . . .
H09E H 0.7763 0.7236 0.4971 0.056 Uiso 1 1 d D U . . .
H09F H 0.7124 0.7273 0.4437 0.056 Uiso 1 1 d D U . . .
O10 O 0.4298(4) 0.9468(4) 0.62106(19) 0.0435(15) Uani 1 1 d D . . . .
H10E H 0.3590 0.9579 0.6048 0.065 Uiso 1 1 d D U . . .
H10F H 0.4364 0.9726 0.6531 0.065 Uiso 1 1 d D U . . .
O11 O 0.7660(4) 0.8122(4) 0.95436(16) 0.0441(16) Uani 1 1 d D . . . .
H11E H 0.7005 0.8022 0.9747 0.066 Uiso 1 1 d D U . . .
H11F H 0.7447 0.8150 0.9185 0.066 Uiso 1 1 d D U . . .
O12 O 0.5370(6) 0.6159(3) 1.0675(2) 0.0406(14) Uani 1 1 d D . . . .
H12E H 0.5666 0.5797 1.0449 0.061 Uiso 1 1 d D U . . .
H12F H 0.4948 0.5933 1.0946 0.061 Uiso 1 1 d D U . . .
O13 O 0.4281(5) 0.8697(4) 1.01526(16) 0.0416(14) Uani 1 1 d D . . . .
H13E H 0.4882 0.8431 1.0312 0.062 Uiso 1 1 d D U . . .
H13F H 0.4351 0.8671 0.9783 0.062 Uiso 1 1 d D U . . .
O14 O 0.0875(4) 0.8049(4) 0.4978(2) 0.0528(17) Uani 1 1 d D . . . .
H14E H 0.0108 0.7899 0.4927 0.079 Uiso 1 1 d D U . . .
H14F H 0.1103 0.8343 0.4691 0.079 Uiso 1 1 d D U . . .
O15 O 0.3094(5) 0.6920(4) 0.9500(2) 0.0520(18) Uani 1 1 d D . . . .
H15E H 0.3595 0.6844 0.9214 0.078 Uiso 1 1 d D U . . .
H15F H 0.2462 0.7201 0.9385 0.078 Uiso 1 1 d D U . . .
O16 O 0.0601(7) 0.7304(2) 0.9316(2) 0.065(2) Uani 1 1 d D . . . .
H16E H 0.0403 0.6968 0.9048 0.098 Uiso 1 1 d D U . . .
H16F H 0.0480 0.7784 0.9191 0.098 Uiso 1 1 d D U . . .
O17 O 0.2076(7) 0.9185(3) 0.5663(4) 0.089(3) Uani 1 1 d D . . . .
H17E H 0.1580 0.9528 0.5503 0.134 Uiso 1 1 d D U . . .
H17F H 0.1717 0.8723 0.5670 0.134 Uiso 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 O121 2.429(4) . ?
Gd1 O131 2.430(4) . ?
Gd1 O111 2.432(4) . ?
Gd1 O133 2.434(5) . ?
Gd1 O113 2.440(5) . ?
Gd1 O123 2.443(4) . ?
Gd1 N121 2.511(5) . ?
Gd1 N131 2.524(5) . ?
Gd1 N111 2.547(4) . ?
N111 C115 1.327(7) . ?
N111 C111 1.342(7) . ?
C111 C112 1.385(8) . ?
C111 C116 1.510(8) . ?
C112 C113 1.387(10) . ?
C112 H112 0.9500 . ?
C113 C114 1.374(10) . ?
C113 H113 0.9500 . ?
C114 C115 1.393(8) . ?
C114 H114 0.9500 . ?
C115 C117 1.501(8) . ?
C116 O111 1.259(7) . ?
C116 O112 1.260(7) . ?
C117 O114 1.242(7) . ?
C117 O113 1.282(8) . ?
N121 C121 1.334(8) . ?
N121 C125 1.348(8) . ?
C121 C122 1.376(8) . ?
C121 C126 1.516(8) . ?
C122 C123 1.394(10) . ?
C122 H122 0.9500 . ?
C123 C124 1.380(10) . ?
C123 H123 0.9500 . ?
C124 C125 1.389(9) . ?
C124 H124 0.9500 . ?
C125 C127 1.518(9) . ?
C126 O122 1.256(7) . ?
C126 O121 1.264(7) . ?
C127 O124 1.246(8) . ?
C127 O123 1.276(8) . ?
N131 C135 1.326(8) . ?
N131 C131 1.343(7) . ?
C131 C132 1.363(8) . ?
C131 C136 1.528(8) . ?
C132 C133 1.406(9) . ?
C132 H132 0.9500 . ?
C133 C134 1.376(9) . ?
C133 H133 0.9500 . ?
C134 C135 1.403(8) . ?
C134 H134 0.9500 . ?
C135 C137 1.504(8) . ?
C136 O132 1.250(7) . ?
C136 O131 1.258(7) . ?
C137 O133 1.258(8) . ?
C137 O134 1.262(7) . ?
Gd2 O221 2.424(5) . ?
Gd2 O211 2.424(5) . ?
Gd2 O233 2.434(5) . ?
Gd2 O223 2.438(4) . ?
Gd2 O213 2.446(4) . ?
Gd2 O231 2.447(4) . ?
Gd2 N231 2.486(5) . ?
Gd2 N221 2.533(5) . ?
Gd2 N211 2.581(4) . ?
N211 C211 1.272(7) . ?
N211 C215 1.345(7) . ?
C211 C212 1.393(8) . ?
C211 C216 1.498(8) . ?
C212 C213 1.364(9) . ?
C212 H212 0.9500 . ?
C213 C214 1.386(9) . ?
C213 H213 0.9500 . ?
C214 C215 1.413(8) . ?
C214 H214 0.9500 . ?
C215 C217 1.504(9) . ?
C216 O212 1.235(7) . ?
C216 O211 1.279(7) . ?
C217 O214 1.240(7) . ?
C217 O213 1.270(7) . ?
N221 C221 1.341(8) . ?
N221 C225 1.345(7) . ?
C221 C222 1.386(8) . ?
C221 C226 1.519(8) . ?
C222 C223 1.390(9) . ?
C222 H222 0.9500 . ?
C223 C224 1.402(9) . ?
C223 H223 0.9500 . ?
C224 C225 1.382(9) . ?
C224 H224 0.9500 . ?
C225 C227 1.509(8) . ?
C226 O222 1.237(7) . ?
C226 O221 1.284(7) . ?
C227 O224 1.243(7) . ?
C227 O223 1.266(7) . ?
N231 C235 1.342(8) . ?
N231 C231 1.348(8) . ?
C231 C232 1.380(8) . ?
C231 C236 1.509(9) . ?
C232 C233 1.389(11) . ?
C232 H232 0.9500 . ?
C233 C234 1.383(11) . ?
C233 H233 0.9500 . ?
C234 C235 1.389(9) . ?
C234 H234 0.9500 . ?
C235 C237 1.495(10) . ?
C236 O232 1.248(7) . ?
C236 O231 1.262(8) . ?
C237 O233 1.249(8) . ?
C237 O234 1.265(8) . ?
Co1 N14 1.957(4) . ?
Co1 N16 1.959(5) . ?
Co1 N15 1.967(5) . ?
Co1 N11 1.971(5) . ?
Co1 N13 1.972(5) . ?
Co1 N12 1.972(5) . ?
N11 C11 1.495(7) . ?
N11 H11C 0.9100 . ?
N11 H11D 0.9100 . ?
C11 C12 1.531(8) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 N12 1.491(7) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
N12 H12C 0.9100 . ?
N12 H12D 0.9100 . ?
N13 C13 1.482(8) . ?
N13 H13C 0.9100 . ?
N13 H13D 0.9100 . ?
C13 C14 1.529(10) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 N14 1.476(9) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
N14 H14C 0.9100 . ?
N14 H14D 0.9100 . ?
N15 C15 1.500(8) . ?
N15 H15C 0.9100 . ?
N15 H15D 0.9100 . ?
C15 C16 1.509(9) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 N16 1.496(8) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
N16 H16C 0.9100 . ?
N16 H16D 0.9100 . ?
Co2 N21 1.951(5) . ?
Co2 N23 1.953(5) . ?
Co2 N22 1.957(5) . ?
Co2 N24 1.963(6) . ?
Co2 N25 1.975(6) . ?
Co2 N26 1.977(5) . ?
N21 C21 1.510(8) . ?
N21 H21C 0.9100 . ?
N21 H21D 0.9100 . ?
C21 C22 1.522(10) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 N22 1.462(8) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
N22 H22C 0.9100 . ?
N22 H22D 0.9100 . ?
N23 C23 1.497(8) . ?
N23 H23C 0.9100 . ?
N23 H23D 0.9100 . ?
C23 C24 1.506(10) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 N24 1.474(9) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
N24 H24C 0.9100 . ?
N24 H24D 0.9100 . ?
N25 C25 1.471(8) . ?
N25 H25C 0.9100 . ?
N25 H25D 0.9100 . ?
C25 C26 1.512(9) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 N26 1.492(9) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
N26 H26C 0.9100 . ?
N26 H26D 0.9100 . ?
O01 H01E 0.8497 . ?
O01 H01F 0.8503 . ?
O02 H02E 0.8498 . ?
O02 H02F 0.8497 . ?
O03 H03E 0.8508 . ?
O03 H03F 0.8504 . ?
O04 H04E 0.8502 . ?
O04 H04F 0.8508 . ?
O05 H05E 0.8496 . ?
O05 H05F 0.8494 . ?
O06 H06E 0.8498 . ?
O06 H06F 0.8501 . ?
O07 H07E 0.8502 . ?
O07 H07F 0.8502 . ?
O08 H08E 0.8508 . ?
O08 H08F 0.8502 . ?
O09 H09E 0.8500 . ?
O09 H09F 0.8503 . ?
O10 H10E 0.8505 . ?
O10 H10F 0.8504 . ?
O11 H11E 0.8503 . ?
O11 H11F 0.8500 . ?
O12 H12E 0.8500 . ?
O12 H12F 0.8499 . ?
O13 H13E 0.8501 . ?
O13 H13F 0.8504 . ?
O14 H14E 0.8514 . ?
O14 H14F 0.8506 . ?
O15 H15E 0.8506 . ?
O15 H15F 0.8502 . ?
O16 H16E 0.8499 . ?
O16 H16F 0.8507 . ?
O17 H17E 0.8507 . ?
O17 H17F 0.8504 . ?

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
O121 Gd1 O131 76.28(14) . . ?
O121 Gd1 O111 72.30(14) . . ?
O131 Gd1 O111 75.58(14) . . ?
O121 Gd1 O133 147.67(17) . . ?
O131 Gd1 O133 126.77(16) . . ?
O111 Gd1 O133 90.59(16) . . ?
O121 Gd1 O113 92.16(17) . . ?
O131 Gd1 O113 150.98(17) . . ?
O111 Gd1 O113 126.65(16) . . ?
O133 Gd1 O113 76.02(13) . . ?
O121 Gd1 O123 127.68(14) . . ?
O131 Gd1 O123 90.22(15) . . ?
O111 Gd1 O123 152.48(14) . . ?
O133 Gd1 O123 79.07(17) . . ?
O113 Gd1 O123 75.78(17) . . ?
O121 Gd1 N121 63.78(15) . . ?
O131 Gd1 N121 74.39(15) . . ?
O111 Gd1 N121 131.20(15) . . ?
O133 Gd1 N121 138.19(17) . . ?
O113 Gd1 N121 76.62(17) . . ?
O123 Gd1 N121 63.90(15) . . ?
O121 Gd1 N131 135.38(15) . . ?
O131 Gd1 N131 63.86(15) . . ?
O111 Gd1 N131 78.86(16) . . ?
O133 Gd1 N131 63.07(17) . . ?
O113 Gd1 N131 132.46(18) . . ?
O123 Gd1 N131 73.71(16) . . ?
N121 Gd1 N131 119.12(17) . . ?
O121 Gd1 N111 74.05(14) . . ?
O131 Gd1 N111 135.02(14) . . ?
O111 Gd1 N111 63.64(14) . . ?
O133 Gd1 N111 73.78(16) . . ?
O113 Gd1 N111 63.03(16) . . ?
O123 Gd1 N111 134.75(15) . . ?
N121 Gd1 N111 119.29(14) . . ?
N131 Gd1 N111 121.58(15) . . ?
C115 N111 C111 120.4(5) . . ?
C115 N111 Gd1 120.2(3) . . ?
C111 N111 Gd1 119.4(4) . . ?
N111 C111 C112 121.0(5) . . ?
N111 C111 C116 114.7(5) . . ?
C112 C111 C116 124.3(5) . . ?
C111 C112 C113 118.5(6) . . ?
C111 C112 H112 120.8 . . ?
C113 C112 H112 120.8 . . ?
C114 C113 C112 120.3(6) . . ?
C114 C113 H113 119.9 . . ?
C112 C113 H113 119.9 . . ?
C113 C114 C115 118.0(6) . . ?
C113 C114 H114 121.0 . . ?
C115 C114 H114 121.0 . . ?
N111 C115 C114 121.8(5) . . ?
N111 C115 C117 114.7(5) . . ?
C114 C115 C117 123.5(5) . . ?
O111 C116 O112 126.5(5) . . ?
O111 C116 C111 116.1(5) . . ?
O112 C116 C111 117.4(5) . . ?
O114 C117 O113 125.6(6) . . ?
O114 C117 C115 119.1(5) . . ?
O113 C117 C115 115.1(5) . . ?
C116 O111 Gd1 125.9(3) . . ?
C117 O113 Gd1 124.8(4) . . ?
C121 N121 C125 118.7(5) . . ?
C121 N121 Gd1 120.6(4) . . ?
C125 N121 Gd1 120.6(4) . . ?
N121 C121 C122 123.0(6) . . ?
N121 C121 C126 113.6(5) . . ?
C122 C121 C126 123.5(5) . . ?
C121 C122 C123 117.7(6) . . ?
C121 C122 H122 121.2 . . ?
C123 C122 H122 121.2 . . ?
C124 C123 C122 120.7(6) . . ?
C124 C123 H123 119.7 . . ?
C122 C123 H123 119.7 . . ?
C123 C124 C125 117.4(6) . . ?
C123 C124 H124 121.3 . . ?
C125 C124 H124 121.3 . . ?
N121 C125 C124 122.6(6) . . ?
N121 C125 C127 114.3(5) . . ?
C124 C125 C127 123.1(6) . . ?
O122 C126 O121 126.0(5) . . ?
O122 C126 C121 117.8(5) . . ?
O121 C126 C121 116.1(5) . . ?
O124 C127 O123 126.3(7) . . ?
O124 C127 C125 118.5(6) . . ?
O123 C127 C125 115.2(5) . . ?
C126 O121 Gd1 124.5(4) . . ?
C127 O123 Gd1 125.0(4) . . ?
C135 N131 C131 118.9(5) . . ?
C135 N131 Gd1 120.3(4) . . ?
C131 N131 Gd1 120.5(4) . . ?
N131 C131 C132 122.7(5) . . ?
N131 C131 C136 113.1(5) . . ?
C132 C131 C136 124.2(5) . . ?
C131 C132 C133 118.7(6) . . ?
C131 C132 H132 120.7 . . ?
C133 C132 H132 120.7 . . ?
C134 C133 C132 119.2(6) . . ?
C134 C133 H133 120.4 . . ?
C132 C133 H133 120.4 . . ?
C133 C134 C135 118.0(6) . . ?
C133 C134 H134 121.0 . . ?
C135 C134 H134 121.0 . . ?
N131 C135 C134 122.6(6) . . ?
N131 C135 C137 114.6(5) . . ?
C134 C135 C137 122.8(5) . . ?
O132 C136 O131 126.7(5) . . ?
O132 C136 C131 117.0(5) . . ?
O131 C136 C131 116.4(5) . . ?
O133 C137 O134 126.7(6) . . ?
O133 C137 C135 115.3(5) . . ?
O134 C137 C135 118.0(5) . . ?
C136 O131 Gd1 125.6(4) . . ?
C137 O133 Gd1 125.7(4) . . ?
O221 Gd2 O211 73.81(17) . . ?
O221 Gd2 O233 143.59(15) . . ?
O211 Gd2 O233 85.70(16) . . ?
O221 Gd2 O223 127.39(15) . . ?
O211 Gd2 O223 151.40(15) . . ?
O233 Gd2 O223 83.70(16) . . ?
O221 Gd2 O213 95.35(15) . . ?
O211 Gd2 O213 127.85(15) . . ?
O233 Gd2 O213 73.68(16) . . ?
O223 Gd2 O213 73.93(15) . . ?
O221 Gd2 O231 78.73(15) . . ?
O211 Gd2 O231 82.98(16) . . ?
O233 Gd2 O231 129.01(17) . . ?
O223 Gd2 O231 83.25(15) . . ?
O213 Gd2 O231 146.06(16) . . ?
O221 Gd2 N231 134.15(16) . . ?
O211 Gd2 N231 75.26(16) . . ?
O233 Gd2 N231 64.46(16) . . ?
O223 Gd2 N231 76.19(15) . . ?
O213 Gd2 N231 130.43(16) . . ?
O231 Gd2 N231 64.57(17) . . ?
O221 Gd2 N221 63.95(15) . . ?
O211 Gd2 N221 133.50(16) . . ?
O233 Gd2 N221 140.50(16) . . ?
O223 Gd2 N221 63.46(15) . . ?
O213 Gd2 N221 76.42(15) . . ?
O231 Gd2 N221 70.95(17) . . ?
N231 Gd2 N221 122.23(16) . . ?
O221 Gd2 N211 72.06(15) . . ?
O211 Gd2 N211 63.29(15) . . ?
O233 Gd2 N211 71.88(16) . . ?
O223 Gd2 N211 136.36(15) . . ?
O213 Gd2 N211 64.85(15) . . ?
O231 Gd2 N211 140.06(15) . . ?
N231 Gd2 N211 120.86(16) . . ?
N221 Gd2 N211 116.88(15) . . ?
C211 N211 C215 125.3(5) . . ?
C211 N211 Gd2 117.9(4) . . ?
C215 N211 Gd2 116.2(4) . . ?
N211 C211 C212 119.9(6) . . ?
N211 C211 C216 116.8(5) . . ?
C212 C211 C216 123.1(5) . . ?
C213 C212 C211 117.9(6) . . ?
C213 C212 H212 121.0 . . ?
C211 C212 H212 121.0 . . ?
C212 C213 C214 122.0(5) . . ?
C212 C213 H213 119.0 . . ?
C214 C213 H213 119.0 . . ?
C213 C214 C215 116.8(6) . . ?
C213 C214 H214 121.6 . . ?
C215 C214 H214 121.6 . . ?
N211 C215 C214 117.9(5) . . ?
N211 C215 C217 117.3(5) . . ?
C214 C215 C217 124.8(5) . . ?
O212 C216 O211 126.1(6) . . ?
O212 C216 C211 118.1(5) . . ?
O211 C216 C211 115.8(5) . . ?
O214 C217 O213 123.9(6) . . ?
O214 C217 C215 119.7(5) . . ?
O213 C217 C215 116.4(5) . . ?
C216 O211 Gd2 123.6(4) . . ?
C217 O213 Gd2 124.2(4) . . ?
C221 N221 C225 119.6(5) . . ?
C221 N221 Gd2 120.1(4) . . ?
C225 N221 Gd2 120.1(4) . . ?
N221 C221 C222 122.6(5) . . ?
N221 C221 C226 114.2(5) . . ?
C222 C221 C226 123.2(5) . . ?
C221 C222 C223 118.2(6) . . ?
C221 C222 H222 120.9 . . ?
C223 C222 H222 120.9 . . ?
C222 C223 C224 119.0(6) . . ?
C222 C223 H223 120.5 . . ?
C224 C223 H223 120.5 . . ?
C225 C224 C223 119.2(6) . . ?
C225 C224 H224 120.4 . . ?
C223 C224 H224 120.4 . . ?
N221 C225 C224 121.4(5) . . ?
N221 C225 C227 114.4(5) . . ?
C224 C225 C227 124.1(5) . . ?
O222 C226 O221 125.6(5) . . ?
O222 C226 C221 118.9(5) . . ?
O221 C226 C221 115.6(5) . . ?
O224 C227 O223 126.1(6) . . ?
O224 C227 C225 118.4(5) . . ?
O223 C227 C225 115.6(5) . . ?
C226 O221 Gd2 125.2(4) . . ?
C227 O223 Gd2 126.0(4) . . ?
C235 N231 C231 119.9(5) . . ?
C235 N231 Gd2 119.8(4) . . ?
C231 N231 Gd2 120.4(4) . . ?
N231 C231 C232 121.7(6) . . ?
N231 C231 C236 114.4(5) . . ?
C232 C231 C236 123.8(6) . . ?
C231 C232 C233 118.0(6) . . ?
C231 C232 H232 121.0 . . ?
C233 C232 H232 121.0 . . ?
C234 C233 C232 120.7(6) . . ?
C234 C233 H233 119.6 . . ?
C232 C233 H233 119.6 . . ?
C233 C234 C235 117.9(7) . . ?
C233 C234 H234 121.1 . . ?
C235 C234 H234 121.1 . . ?
N231 C235 C234 121.8(6) . . ?
N231 C235 C237 114.6(5) . . ?
C234 C235 C237 123.7(6) . . ?
O232 C236 O231 125.7(6) . . ?
O232 C236 C231 117.6(6) . . ?
O231 C236 C231 116.6(5) . . ?
O233 C237 O234 124.6(7) . . ?
O233 C237 C235 116.9(6) . . ?
O234 C237 C235 118.5(6) . . ?
C236 O231 Gd2 123.9(4) . . ?
C237 O233 Gd2 123.8(4) . . ?
N14 Co1 N16 91.7(3) . . ?
N14 Co1 N15 91.6(2) . . ?
N16 Co1 N15 85.3(2) . . ?
N14 Co1 N11 174.8(2) . . ?
N16 Co1 N11 92.2(2) . . ?
N15 Co1 N11 92.1(2) . . ?
N14 Co1 N13 85.9(3) . . ?
N16 Co1 N13 175.7(2) . . ?
N15 Co1 N13 91.2(2) . . ?
N11 Co1 N13 90.4(2) . . ?
N14 Co1 N12 91.11(19) . . ?
N16 Co1 N12 91.2(2) . . ?
N15 Co1 N12 175.6(2) . . ?
N11 Co1 N12 85.39(19) . . ?
N13 Co1 N12 92.4(2) . . ?
C11 N11 Co1 110.5(3) . . ?
C11 N11 H11C 109.5 . . ?
Co1 N11 H11C 109.5 . . ?
C11 N11 H11D 109.5 . . ?
Co1 N11 H11D 109.5 . . ?
H11C N11 H11D 108.1 . . ?
N11 C11 C12 106.2(5) . . ?
N11 C11 H11A 110.5 . . ?
C12 C11 H11A 110.5 . . ?
N11 C11 H11B 110.5 . . ?
C12 C11 H11B 110.5 . . ?
H11A C11 H11B 108.7 . . ?
N12 C12 C11 106.6(5) . . ?
N12 C12 H12A 110.4 . . ?
C11 C12 H12A 110.4 . . ?
N12 C12 H12B 110.4 . . ?
C11 C12 H12B 110.4 . . ?
H12A C12 H12B 108.6 . . ?
C12 N12 Co1 108.7(3) . . ?
C12 N12 H12C 109.9 . . ?
Co1 N12 H12C 109.9 . . ?
C12 N12 H12D 109.9 . . ?
Co1 N12 H12D 109.9 . . ?
H12C N12 H12D 108.3 . . ?
C13 N13 Co1 108.3(4) . . ?
C13 N13 H13C 110.0 . . ?
Co1 N13 H13C 110.0 . . ?
C13 N13 H13D 110.0 . . ?
Co1 N13 H13D 110.0 . . ?
H13C N13 H13D 108.4 . . ?
N13 C13 C14 106.4(5) . . ?
N13 C13 H13A 110.5 . . ?
C14 C13 H13A 110.5 . . ?
N13 C13 H13B 110.5 . . ?
C14 C13 H13B 110.5 . . ?
H13A C13 H13B 108.6 . . ?
N14 C14 C13 107.6(5) . . ?
N14 C14 H14A 110.2 . . ?
C13 C14 H14A 110.2 . . ?
N14 C14 H14B 110.2 . . ?
C13 C14 H14B 110.2 . . ?
H14A C14 H14B 108.5 . . ?
C14 N14 Co1 110.2(4) . . ?
C14 N14 H14C 109.6 . . ?
Co1 N14 H14C 109.6 . . ?
C14 N14 H14D 109.6 . . ?
Co1 N14 H14D 109.6 . . ?
H14C N14 H14D 108.1 . . ?
C15 N15 Co1 109.8(4) . . ?
C15 N15 H15C 109.7 . . ?
Co1 N15 H15C 109.7 . . ?
C15 N15 H15D 109.7 . . ?
Co1 N15 H15D 109.7 . . ?
H15C N15 H15D 108.2 . . ?
N15 C15 C16 106.3(5) . . ?
N15 C15 H15A 110.5 . . ?
C16 C15 H15A 110.5 . . ?
N15 C15 H15B 110.5 . . ?
C16 C15 H15B 110.5 . . ?
H15A C15 H15B 108.7 . . ?
N16 C16 C15 106.3(5) . . ?
N16 C16 H16A 110.5 . . ?
C15 C16 H16A 110.5 . . ?
N16 C16 H16B 110.5 . . ?
C15 C16 H16B 110.5 . . ?
H16A C16 H16B 108.7 . . ?
C16 N16 Co1 109.3(4) . . ?
C16 N16 H16C 109.8 . . ?
Co1 N16 H16C 109.8 . . ?
C16 N16 H16D 109.8 . . ?
Co1 N16 H16D 109.8 . . ?
H16C N16 H16D 108.3 . . ?
N21 Co2 N23 93.1(2) . . ?
N21 Co2 N22 84.9(2) . . ?
N23 Co2 N22 90.1(2) . . ?
N21 Co2 N24 175.9(2) . . ?
N23 Co2 N24 84.8(2) . . ?
N22 Co2 N24 91.5(2) . . ?
N21 Co2 N25 91.1(2) . . ?
N23 Co2 N25 91.0(2) . . ?
N22 Co2 N25 175.9(3) . . ?
N24 Co2 N25 92.5(2) . . ?
N21 Co2 N26 91.1(2) . . ?
N23 Co2 N26 174.3(2) . . ?
N22 Co2 N26 94.1(2) . . ?
N24 Co2 N26 91.2(2) . . ?
N25 Co2 N26 85.1(2) . . ?
C21 N21 Co2 110.4(4) . . ?
C21 N21 H21C 109.6 . . ?
Co2 N21 H21C 109.6 . . ?
C21 N21 H21D 109.6 . . ?
Co2 N21 H21D 109.6 . . ?
H21C N21 H21D 108.1 . . ?
N21 C21 C22 106.4(5) . . ?
N21 C21 H21A 110.5 . . ?
C22 C21 H21A 110.5 . . ?
N21 C21 H21B 110.5 . . ?
C22 C21 H21B 110.5 . . ?
H21A C21 H21B 108.6 . . ?
N22 C22 C21 107.0(5) . . ?
N22 C22 H22A 110.3 . . ?
C21 C22 H22A 110.3 . . ?
N22 C22 H22B 110.3 . . ?
C21 C22 H22B 110.3 . . ?
H22A C22 H22B 108.6 . . ?
C22 N22 Co2 111.7(4) . . ?
C22 N22 H22C 109.3 . . ?
Co2 N22 H22C 109.3 . . ?
C22 N22 H22D 109.3 . . ?
Co2 N22 H22D 109.3 . . ?
H22C N22 H22D 107.9 . . ?
C23 N23 Co2 110.8(4) . . ?
C23 N23 H23C 109.5 . . ?
Co2 N23 H23C 109.5 . . ?
C23 N23 H23D 109.5 . . ?
Co2 N23 H23D 109.5 . . ?
H23C N23 H23D 108.1 . . ?
N23 C23 C24 107.4(5) . . ?
N23 C23 H23A 110.2 . . ?
C24 C23 H23A 110.2 . . ?
N23 C23 H23B 110.2 . . ?
C24 C23 H23B 110.2 . . ?
H23A C23 H23B 108.5 . . ?
N24 C24 C23 106.2(5) . . ?
N24 C24 H24A 110.5 . . ?
C23 C24 H24A 110.5 . . ?
N24 C24 H24B 110.5 . . ?
C23 C24 H24B 110.5 . . ?
H24A C24 H24B 108.7 . . ?
C24 N24 Co2 109.8(4) . . ?
C24 N24 H24C 109.7 . . ?
Co2 N24 H24C 109.7 . . ?
C24 N24 H24D 109.7 . . ?
Co2 N24 H24D 109.7 . . ?
H24C N24 H24D 108.2 . . ?
C25 N25 Co2 110.5(4) . . ?
C25 N25 H25C 109.5 . . ?
Co2 N25 H25C 109.5 . . ?
C25 N25 H25D 109.5 . . ?
Co2 N25 H25D 109.5 . . ?
H25C N25 H25D 108.1 . . ?
N25 C25 C26 108.0(5) . . ?
N25 C25 H25A 110.1 . . ?
C26 C25 H25A 110.1 . . ?
N25 C25 H25B 110.1 . . ?
C26 C25 H25B 110.1 . . ?
H25A C25 H25B 108.4 . . ?
N26 C26 C25 106.8(6) . . ?
N26 C26 H26A 110.4 . . ?
C25 C26 H26A 110.4 . . ?
N26 C26 H26B 110.4 . . ?
C25 C26 H26B 110.4 . . ?
H26A C26 H26B 108.6 . . ?
C26 N26 Co2 108.8(4) . . ?
C26 N26 H26C 109.9 . . ?
Co2 N26 H26C 109.9 . . ?
C26 N26 H26D 109.9 . . ?
Co2 N26 H26D 109.9 . . ?
H26C N26 H26D 108.3 . . ?
H01E O01 H01F 109.4 . . ?
H02E O02 H02F 109.6 . . ?
H03E O03 H03F 109.0 . . ?
H04E O04 H04F 109.2 . . ?
H05E O05 H05F 109.9 . . ?
H06E O06 H06F 109.9 . . ?
H07E O07 H07F 109.3 . . ?
H08E O08 H08F 109.1 . . ?
H09E O09 H09F 109.7 . . ?
H10E O10 H10F 109.6 . . ?
H11E O11 H11F 109.2 . . ?
H12E O12 H12F 109.3 . . ?
H13E O13 H13F 109.3 . . ?
H14E O14 H14F 109.3 . . ?
H15E O15 H15F 109.2 . . ?
H16E O16 H16F 109.2 . . ?
H17E O17 H17F 109.4 . . ?

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
C115 N111 C111 C112 -2.6(8) . . . . ?
Gd1 N111 C111 C112 -179.5(4) . . . . ?
C115 N111 C111 C116 176.1(5) . . . . ?
Gd1 N111 C111 C116 -0.8(6) . . . . ?
N111 C111 C112 C113 1.5(9) . . . . ?
C116 C111 C112 C113 -177.0(6) . . . . ?
C111 C112 C113 C114 0.5(11) . . . . ?
C112 C113 C114 C115 -1.4(11) . . . . ?
C111 N111 C115 C114 1.7(8) . . . . ?
Gd1 N111 C115 C114 178.5(5) . . . . ?
C111 N111 C115 C117 -178.5(5) . . . . ?
Gd1 N111 C115 C117 -1.7(6) . . . . ?
C113 C114 C115 N111 0.4(10) . . . . ?
C113 C114 C115 C117 -179.5(6) . . . . ?
N111 C111 C116 O111 -3.4(7) . . . . ?
C112 C111 C116 O111 175.3(6) . . . . ?
N111 C111 C116 O112 176.6(5) . . . . ?
C112 C111 C116 O112 -4.8(8) . . . . ?
N111 C115 C117 O114 167.1(5) . . . . ?
C114 C115 C117 O114 -13.1(9) . . . . ?
N111 C115 C117 O113 -9.7(8) . . . . ?
C114 C115 C117 O113 170.1(6) . . . . ?
O112 C116 O111 Gd1 -173.5(4) . . . . ?
C111 C116 O111 Gd1 6.5(7) . . . . ?
O114 C117 O113 Gd1 -158.5(5) . . . . ?
C115 C117 O113 Gd1 18.0(8) . . . . ?
C125 N121 C121 C122 0.2(9) . . . . ?
Gd1 N121 C121 C122 177.3(4) . . . . ?
C125 N121 C121 C126 180.0(5) . . . . ?
Gd1 N121 C121 C126 -3.0(6) . . . . ?
N121 C121 C122 C123 0.4(9) . . . . ?
C126 C121 C122 C123 -179.3(6) . . . . ?
C121 C122 C123 C124 0.5(10) . . . . ?
C122 C123 C124 C125 -1.9(10) . . . . ?
C121 N121 C125 C124 -1.8(9) . . . . ?
Gd1 N121 C125 C124 -178.8(5) . . . . ?
C121 N121 C125 C127 178.0(5) . . . . ?
Gd1 N121 C125 C127 0.9(7) . . . . ?
C123 C124 C125 N121 2.6(10) . . . . ?
C123 C124 C125 C127 -177.1(6) . . . . ?
N121 C121 C126 O122 171.7(5) . . . . ?
C122 C121 C126 O122 -8.6(8) . . . . ?
N121 C121 C126 O121 -6.6(7) . . . . ?
C122 C121 C126 O121 173.1(6) . . . . ?
N121 C125 C127 O124 173.2(6) . . . . ?
C124 C125 C127 O124 -7.1(10) . . . . ?
N121 C125 C127 O123 -8.3(8) . . . . ?
C124 C125 C127 O123 171.4(6) . . . . ?
O122 C126 O121 Gd1 -164.1(4) . . . . ?
C121 C126 O121 Gd1 14.1(7) . . . . ?
O124 C127 O123 Gd1 -168.9(6) . . . . ?
C125 C127 O123 Gd1 12.7(8) . . . . ?
C135 N131 C131 C132 0.1(9) . . . . ?
Gd1 N131 C131 C132 -173.6(5) . . . . ?
C135 N131 C131 C136 -178.8(5) . . . . ?
Gd1 N131 C131 C136 7.5(6) . . . . ?
N131 C131 C132 C133 0.3(9) . . . . ?
C136 C131 C132 C133 179.2(6) . . . . ?
C131 C132 C133 C134 -0.7(10) . . . . ?
C132 C133 C134 C135 0.6(10) . . . . ?
C131 N131 C135 C134 -0.2(9) . . . . ?
Gd1 N131 C135 C134 173.5(5) . . . . ?
C131 N131 C135 C137 -178.0(5) . . . . ?
Gd1 N131 C135 C137 -4.3(7) . . . . ?
C133 C134 C135 N131 -0.2(10) . . . . ?
C133 C134 C135 C137 177.5(6) . . . . ?
N131 C131 C136 O132 173.0(5) . . . . ?
C132 C131 C136 O132 -6.0(9) . . . . ?
N131 C131 C136 O131 -8.0(7) . . . . ?
C132 C131 C136 O131 173.1(6) . . . . ?
N131 C135 C137 O133 -3.9(8) . . . . ?
C134 C135 C137 O133 178.2(6) . . . . ?
N131 C135 C137 O134 178.5(6) . . . . ?
C134 C135 C137 O134 0.7(9) . . . . ?
O132 C136 O131 Gd1 -176.0(4) . . . . ?
C131 C136 O131 Gd1 5.0(7) . . . . ?
O134 C137 O133 Gd1 -171.4(5) . . . . ?
C135 C137 O133 Gd1 11.4(8) . . . . ?
C215 N211 C211 C212 -3.6(9) . . . . ?
Gd2 N211 C211 C212 -174.5(5) . . . . ?
C215 N211 C211 C216 -179.2(5) . . . . ?
Gd2 N211 C211 C216 9.9(7) . . . . ?
N211 C211 C212 C213 3.7(9) . . . . ?
C216 C211 C212 C213 179.0(6) . . . . ?
C211 C212 C213 C214 -1.5(10) . . . . ?
C212 C213 C214 C215 -0.9(10) . . . . ?
C211 N211 C215 C214 1.0(9) . . . . ?
Gd2 N211 C215 C214 172.1(5) . . . . ?
C211 N211 C215 C217 -178.4(5) . . . . ?
Gd2 N211 C215 C217 -7.3(7) . . . . ?
C213 C214 C215 N211 1.2(9) . . . . ?
C213 C214 C215 C217 -179.4(6) . . . . ?
N211 C211 C216 O212 -176.3(5) . . . . ?
C212 C211 C216 O212 8.2(9) . . . . ?
N211 C211 C216 O211 2.7(8) . . . . ?
C212 C211 C216 O211 -172.8(6) . . . . ?
N211 C215 C217 O214 -167.2(6) . . . . ?
C214 C215 C217 O214 13.5(10) . . . . ?
N211 C215 C217 O213 12.0(8) . . . . ?
C214 C215 C217 O213 -167.4(6) . . . . ?
O212 C216 O211 Gd2 163.4(4) . . . . ?
C211 C216 O211 Gd2 -15.5(7) . . . . ?
O214 C217 O213 Gd2 168.0(5) . . . . ?
C215 C217 O213 Gd2 -11.1(7) . . . . ?
C225 N221 C221 C222 -1.1(8) . . . . ?
Gd2 N221 C221 C222 -175.8(4) . . . . ?
C225 N221 C221 C226 177.0(5) . . . . ?
Gd2 N221 C221 C226 2.4(6) . . . . ?
N221 C221 C222 C223 -0.1(9) . . . . ?
C226 C221 C222 C223 -178.1(5) . . . . ?
C221 C222 C223 C224 0.9(9) . . . . ?
C222 C223 C224 C225 -0.4(9) . . . . ?
C221 N221 C225 C224 1.6(8) . . . . ?
Gd2 N221 C225 C224 176.3(4) . . . . ?
C221 N221 C225 C227 -175.5(5) . . . . ?
Gd2 N221 C225 C227 -0.8(6) . . . . ?
C223 C224 C225 N221 -0.9(9) . . . . ?
C223 C224 C225 C227 175.9(6) . . . . ?
N221 C221 C226 O222 -174.4(5) . . . . ?
C222 C221 C226 O222 3.8(9) . . . . ?
N221 C221 C226 O221 5.5(7) . . . . ?
C222 C221 C226 O221 -176.3(5) . . . . ?
N221 C225 C227 O224 -176.2(5) . . . . ?
C224 C225 C227 O224 6.8(9) . . . . ?
N221 C225 C227 O223 4.9(7) . . . . ?
C224 C225 C227 O223 -172.1(6) . . . . ?
O222 C226 O221 Gd2 168.1(5) . . . . ?
C221 C226 O221 Gd2 -11.8(7) . . . . ?
O224 C227 O223 Gd2 173.8(4) . . . . ?
C225 C227 O223 Gd2 -7.4(7) . . . . ?
C235 N231 C231 C232 -2.1(9) . . . . ?
Gd2 N231 C231 C232 177.1(4) . . . . ?
C235 N231 C231 C236 179.5(5) . . . . ?
Gd2 N231 C231 C236 -1.3(6) . . . . ?
N231 C231 C232 C233 0.6(9) . . . . ?
C236 C231 C232 C233 178.8(6) . . . . ?
C231 C232 C233 C234 0.8(10) . . . . ?
C232 C233 C234 C235 -0.7(10) . . . . ?
C231 N231 C235 C234 2.3(9) . . . . ?
Gd2 N231 C235 C234 -176.9(5) . . . . ?
C231 N231 C235 C237 -178.7(5) . . . . ?
Gd2 N231 C235 C237 2.1(7) . . . . ?
C233 C234 C235 N231 -0.9(10) . . . . ?
C233 C234 C235 C237 -179.7(6) . . . . ?
N231 C231 C236 O232 -178.2(5) . . . . ?
C232 C231 C236 O232 3.5(9) . . . . ?
N231 C231 C236 O231 1.7(8) . . . . ?
C232 C231 C236 O231 -176.6(6) . . . . ?
N231 C235 C237 O233 -6.5(9) . . . . ?
C234 C235 C237 O233 172.4(6) . . . . ?
N231 C235 C237 O234 173.3(6) . . . . ?
C234 C235 C237 O234 -7.7(10) . . . . ?
O232 C236 O231 Gd2 178.5(5) . . . . ?
C231 C236 O231 Gd2 -1.4(7) . . . . ?
O234 C237 O233 Gd2 -171.5(5) . . . . ?
C235 C237 O233 Gd2 8.3(8) . . . . ?
Co1 N11 C11 C12 -35.9(7) . . . . ?
N11 C11 C12 N12 50.9(7) . . . . ?
C11 C12 N12 Co1 -42.9(5) . . . . ?
Co1 N13 C13 C14 42.3(6) . . . . ?
N13 C13 C14 N14 -50.1(6) . . . . ?
C13 C14 N14 Co1 34.4(6) . . . . ?
Co1 N15 C15 C16 38.2(5) . . . . ?
N15 C15 C16 N16 -51.5(6) . . . . ?
C15 C16 N16 Co1 42.0(5) . . . . ?
Co2 N21 C21 C22 37.2(6) . . . . ?
N21 C21 C22 N22 -47.5(6) . . . . ?
C21 C22 N22 Co2 37.3(6) . . . . ?
Co2 N23 C23 C24 33.4(6) . . . . ?
N23 C23 C24 N24 -48.7(7) . . . . ?
C23 C24 N24 Co2 42.7(6) . . . . ?
Co2 N25 C25 C26 -34.8(7) . . . . ?
N25 C25 C26 N26 49.4(7) . . . . ?
C25 C26 N26 Co2 -41.2(6) . . . . ?

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
N11 H11C O221 0.91 2.12 2.973(6) 155.8 2_657
N11 H11D O211 0.91 2.65 3.149(7) 115.2 2_657
N11 H11D O212 0.91 2.59 3.153(7) 120.8 2_657
N11 H11D O11 0.91 2.07 2.897(8) 150.1 2_647
N12 H12C O121 0.91 2.66 3.363(6) 135.1 .
N12 H12C O131 0.91 2.42 3.153(6) 137.1 .
N13 H13C O122 0.91 2.19 3.045(7) 156.7 .
N13 H13D O11 0.91 2.42 2.969(7) 118.9 2_647
N13 H13D O16 0.91 2.47 3.237(7) 142.8 2_547
N14 H14C O07 0.91 2.05 2.923(6) 159.9 1_455
N14 H14D O132 0.91 1.93 2.811(8) 163.2 .
N15 H15C O232 0.91 2.53 3.175(7) 128.0 2_557
N15 H15D O212 0.91 1.95 2.844(7) 167.8 2_657
N16 H16C O222 0.91 2.03 2.915(7) 164.2 2_657
N16 H16D O16 0.91 2.00 2.809(7) 147.2 .
N21 H21C O114 0.91 2.23 3.031(7) 147.3 .
N21 H21D O10 0.91 2.27 3.115(7) 154.7 2_646
N22 H22C O06 0.91 2.38 3.085(8) 134.1 .
N22 H22C O09 0.91 2.64 3.379(8) 139.3 .
N22 H22D O134 0.91 1.87 2.765(7) 166.1 .
N23 H23C O09 0.91 1.98 2.880(7) 169.8 .
N23 H23D O224 0.91 2.57 3.074(7) 115.9 2_656
N23 H23D O10 0.91 2.33 3.155(9) 151.6 2_646
N24 H24C O214 0.91 2.13 3.019(7) 165.2 2_656
N24 H24D O134 0.91 2.35 3.141(7) 145.6 .
N25 H25C O213 0.91 2.31 3.218(7) 172.3 2_656
N25 H25C O214 0.91 2.64 3.294(8) 129.8 2_656
N25 H25D O06 0.91 2.54 3.297(9) 141.1 2_646
N25 H25D O10 0.91 2.24 2.992(8) 140.0 2_646
N26 H26C O113 0.91 2.55 3.286(8) 138.9 .
N26 H26C O133 0.91 2.42 3.001(7) 121.9 .
N26 H26D O03 0.91 2.19 3.068(8) 162.6 .
O01 H01E O09 0.85 1.94 2.774(7) 167.2 1_455
O01 H01F O214 0.85 1.89 2.700(6) 160.1 2_656
O02 H02E O12 0.85 1.85 2.700(5) 173.9 .
O02 H02F O122 0.85 1.91 2.758(6) 172.6 2_657
O03 H03E O123 0.85 1.99 2.815(6) 161.7 .
O03 H03F O01 0.85 2.02 2.776(7) 148.3 .
O04 H04E O113 0.85 1.96 2.810(7) 173.9 .
O04 H04F O224 0.85 1.98 2.803(6) 161.6 .
O05 H05E O112 0.85 2.14 2.956(6) 161.7 .
O05 H05F O132 0.85 1.95 2.788(6) 167.5 1_655
O06 H06E O10 0.85 2.45 2.940(7) 117.2 .
O06 H06F O234 0.85 1.94 2.769(8) 166.3 1_565
O07 H07E O112 0.85 1.94 2.780(6) 170.4 .
O07 H07F O13 0.85 1.94 2.732(7) 153.6 2_647
O08 H08E O03 0.85 2.31 2.871(7) 123.4 .
O08 H08F O234 0.85 2.04 2.798(7) 148.1 1_465
O09 H09E O08 0.85 1.91 2.712(7) 156.5 1_655
O09 H09F O04 0.85 2.00 2.670(6) 134.6 2_656
O10 H10E O17 0.85 1.93 2.683(6) 147.7 .
O10 H10F O223 0.85 1.92 2.742(6) 162.7 1_565
O11 H11E O02 0.85 2.04 2.807(6) 149.8 .
O11 H11F O05 0.85 2.17 2.800(7) 130.4 .
O12 H12E O07 0.85 2.01 2.801(6) 154.5 .
O12 H12F O231 0.85 2.10 2.875(6) 150.8 2_657
O13 H13E O02 0.85 1.92 2.757(6) 167.7 .
O13 H13F O232 0.85 2.08 2.804(6) 142.3 1_565
O14 H14E O08 0.85 2.40 2.974(6) 125.6 .
O14 H14F O124 0.85 2.11 2.900(7) 154.7 2_556
O15 H15E O112 0.85 2.04 2.795(6) 147.6 .
O15 H15F O16 0.85 1.97 2.726(9) 147.7 .
O16 H16E O132 0.85 2.54 3.326(7) 154.2 .
O16 H16F O212 0.85 1.96 2.764(6) 158.1 1_465
O17 H17E O01 0.85 2.07 2.843(7) 150.7 2_556
O17 H17F O14 0.85 2.12 2.745(9) 129.7 .

_refine_diff_density_max         3.659
_refine_diff_density_min         -3.033
_refine_diff_density_rms         0.170

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_777295
_database_code_depnum_ccdc_archive 'CCDC 777295'
_audit_update_record             
;
2017-03-15 deposited with the CCDC.
2017-03-29 downloaded from the CCDC.
;
#data_dcogd

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            '2[Gd(dipic)3] 2[CoEn3] * 13(H2O)'
_chemical_melting_point          ?
_chemical_formula_moiety         
'2(C21 H9 Gd N3 O12), 2(C6 H24 Co N6), 13(H2 O)'
_chemical_formula_sum            'C54 H92 Co2 Gd2 N18 O37'
_chemical_formula_weight         2017.81

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'
Co Co 0.3494 0.9721 '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'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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+1/2, -z'

_cell_length_a                   10.4992(4)
_cell_length_b                   21.4101(9)
_cell_length_c                   16.8664(7)
_cell_angle_alpha                90
_cell_angle_beta                 95.879(1)
_cell_angle_gamma                90
_cell_volume                     3771.4(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8192
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      36.5

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.777
_exptl_crystal_F_000             2040
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.260
_exptl_absorpt_coefficient_mu    2.273
_shelx_estimated_absorpt_T_min   0.503
_shelx_estimated_absorpt_T_max   0.590
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.63
_exptl_absorpt_correction_T_max  0.77
_exptl_absorpt_process_details   
'SADABS - Bruker area detector absorption corrections'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker AXS CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            77371
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_av_R_equivalents  0.0210
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.542
_diffrn_reflns_theta_max         37.586
_diffrn_reflns_theta_full        30.000
_diffrn_measured_fraction_theta_max 0.926
_diffrn_measured_fraction_theta_full 0.978
_diffrn_reflns_Laue_measured_fraction_max 0.926
_diffrn_reflns_Laue_measured_fraction_full 0.978
_diffrn_reflns_point_group_measured_fraction_max 0.472
_diffrn_reflns_point_group_measured_fraction_full 0.501
_reflns_number_total             18851
_reflns_number_gt                17442
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     0.000
_reflns_Friedel_fraction_full    0.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL, v. 5.1'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0235P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
No quotients, so Flack parameter determined by classical intensity fit
;
_refine_ls_abs_structure_Flack   -0.005(4)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         18851
_refine_ls_number_parameters     1096
_refine_ls_number_restraints     45
_refine_ls_R_factor_all          0.0272
_refine_ls_R_factor_gt           0.0230
_refine_ls_wR_factor_ref         0.0490
_refine_ls_wR_factor_gt          0.0478
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000

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 0.61185(2) 0.00000(2) 0.25530(2) 0.00990(2) Uani 1 1 d . . . . .
N111 N 0.72879(17) 0.00655(9) 0.39319(11) 0.0127(3) Uani 1 1 d . . . . .
C111 C 0.6956(2) -0.03180(11) 0.45000(14) 0.0145(4) Uani 1 1 d . . . . .
C112 C 0.7640(3) -0.03442(13) 0.52483(15) 0.0211(5) Uani 1 1 d . . . . .
H112 H 0.7396 -0.0623 0.5644 0.025 Uiso 1 1 calc R U . . .
C113 C 0.8695(2) 0.00495(13) 0.54041(14) 0.0213(5) Uani 1 1 d . . . . .
H113 H 0.9185 0.0038 0.5909 0.026 Uiso 1 1 calc R U . . .
C114 C 0.9027(2) 0.04572(13) 0.48224(15) 0.0187(5) Uani 1 1 d . . . . .
H114 H 0.9734 0.0733 0.4921 0.022 Uiso 1 1 calc R U . . .
C115 C 0.8288(2) 0.04491(11) 0.40863(14) 0.0139(4) Uani 1 1 d . . . . .
C116 C 0.5817(2) -0.07309(10) 0.42484(14) 0.0149(4) Uani 1 1 d . . . . .
C117 C 0.8537(2) 0.08646(11) 0.33991(14) 0.0146(4) Uani 1 1 d . . . . .
O111 O 0.53389(16) -0.06856(8) 0.35312(10) 0.0151(3) Uani 1 1 d . . . . .
O112 O 0.54516(18) -0.11014(8) 0.47578(11) 0.0183(3) Uani 1 1 d . . . . .
O113 O 0.79431(17) 0.07106(9) 0.27250(11) 0.0159(3) Uani 1 1 d . . . . .
O114 O 0.92808(19) 0.13136(9) 0.35190(12) 0.0223(4) Uani 1 1 d . . . . .
N121 N 0.73529(18) -0.02159(9) 0.13595(11) 0.0124(3) Uani 1 1 d . . . . .
C121 C 0.8183(2) -0.06941(11) 0.13801(14) 0.0138(4) Uani 1 1 d . . . . .
C122 C 0.8865(2) -0.08340(12) 0.07390(16) 0.0192(5) Uani 1 1 d . . . . .
H122 H 0.9438 -0.1178 0.0762 0.023 Uiso 1 1 calc R U . . .
C123 C 0.8691(3) -0.04591(13) 0.00615(15) 0.0215(5) Uani 1 1 d . . . . .
H123 H 0.9152 -0.0542 -0.0383 0.026 Uiso 1 1 calc R U . . .
C124 C 0.7840(2) 0.00356(13) 0.00418(13) 0.0188(4) Uani 1 1 d . . . . .
H124 H 0.7711 0.0299 -0.0412 0.023 Uiso 1 1 calc R U . . .
C125 C 0.7174(2) 0.01378(10) 0.07051(13) 0.0132(4) Uani 1 1 d . . . . .
C126 C 0.8306(2) -0.10562(12) 0.21620(15) 0.0156(4) Uani 1 1 d . . . . .
C127 C 0.6211(2) 0.06570(11) 0.07497(14) 0.0140(4) Uani 1 1 d . . . . .
O121 O 0.76357(18) -0.08636(8) 0.26869(11) 0.0172(3) Uani 1 1 d . . . . .
O122 O 0.9059(2) -0.15112(9) 0.22280(12) 0.0249(4) Uani 1 1 d . . . . .
O123 O 0.56595(16) 0.06783(8) 0.13908(10) 0.0150(3) Uani 1 1 d . . . . .
O124 O 0.59959(19) 0.10197(9) 0.01732(11) 0.0199(3) Uani 1 1 d . . . . .
N131 N 0.37104(17) 0.00928(9) 0.24485(11) 0.0116(3) Uani 1 1 d . . . . .
C131 C 0.2979(2) -0.03573(11) 0.20957(14) 0.0125(4) Uani 1 1 d . . . . .
C132 C 0.1653(2) -0.03540(12) 0.20831(16) 0.0182(5) Uani 1 1 d . . . . .
H132 H 0.1149 -0.0678 0.1825 0.022 Uiso 1 1 calc R U . . .
C133 C 0.1083(2) 0.01339(12) 0.24559(16) 0.0207(5) Uani 1 1 d . . . . .
H133 H 0.0180 0.0148 0.2460 0.025 Uiso 1 1 calc R U . . .
C134 C 0.1847(2) 0.06035(11) 0.28250(15) 0.0171(4) Uani 1 1 d . . . . .
H134 H 0.1475 0.0942 0.3083 0.021 Uiso 1 1 calc R U . . .
C135 C 0.3162(2) 0.05667(10) 0.28079(13) 0.0121(4) Uani 1 1 d . . . . .
C136 C 0.3717(2) -0.08596(10) 0.17059(14) 0.0129(4) Uani 1 1 d . . . . .
C137 C 0.4104(2) 0.10462(10) 0.31690(13) 0.0112(4) Uani 1 1 d . . . . .
O131 O 0.49083(16) -0.07818(9) 0.17346(11) 0.0162(3) Uani 1 1 d . . . . .
O132 O 0.30955(17) -0.13147(8) 0.13919(11) 0.0173(3) Uani 1 1 d . . . . .
O133 O 0.52694(15) 0.09314(8) 0.31473(10) 0.0126(3) Uani 1 1 d . . . . .
O134 O 0.36376(17) 0.15342(8) 0.34448(10) 0.0150(3) Uani 1 1 d . . . . .
Gd2 Gd 0.70577(2) 0.49045(2) 0.30013(2) 0.01200(2) Uani 1 1 d . . . . .
N211 N 0.84400(19) 0.54901(9) 0.21156(12) 0.0140(3) Uani 1 1 d . . . . .
C211 C 0.8374(2) 0.53556(11) 0.13396(14) 0.0146(4) Uani 1 1 d . . . . .
C212 C 0.9115(2) 0.56647(12) 0.08194(15) 0.0185(4) Uani 1 1 d . . . . .
H212 H 0.9073 0.5552 0.0273 0.022 Uiso 1 1 calc R U . . .
C213 C 0.9914(3) 0.61409(14) 0.11265(16) 0.0229(5) Uani 1 1 d . . . . .
H213 H 1.0435 0.6359 0.0791 0.027 Uiso 1 1 calc R U . . .
C214 C 0.9947(3) 0.62977(13) 0.19289(16) 0.0202(5) Uani 1 1 d . . . . .
H214 H 1.0473 0.6630 0.2146 0.024 Uiso 1 1 calc R U . . .
C215 C 0.9195(2) 0.59581(11) 0.24071(14) 0.0150(4) Uani 1 1 d . . . . .
C216 C 0.7423(2) 0.48529(11) 0.10650(14) 0.0154(4) Uani 1 1 d . . . . .
C217 C 0.9142(2) 0.60903(12) 0.32872(15) 0.0175(4) Uani 1 1 d . . . . .
O211 O 0.68909(17) 0.45694(8) 0.16072(10) 0.0167(3) Uani 1 1 d . . . . .
O212 O 0.72198(19) 0.47451(9) 0.03360(10) 0.0212(4) Uani 1 1 d . . . . .
O213 O 0.83982(18) 0.57494(9) 0.36388(11) 0.0184(3) Uani 1 1 d . . . . .
O214 O 0.9791(2) 0.65362(11) 0.35928(13) 0.0303(5) Uani 1 1 d . . . . .
N221 N 0.46796(19) 0.47918(10) 0.26788(12) 0.0160(4) Uani 1 1 d . . . . .
C221 C 0.4109(2) 0.42550(12) 0.28340(15) 0.0180(4) Uani 1 1 d . . . . .
C222 C 0.2775(3) 0.42037(16) 0.27796(18) 0.0275(6) Uani 1 1 d . . . . .
H222 H 0.2374 0.3819 0.2884 0.033 Uiso 1 1 calc R U . . .
C223 C 0.2054(3) 0.47354(18) 0.2567(2) 0.0355(8) Uani 1 1 d . . . . .
H223 H 0.1145 0.4716 0.2522 0.043 Uiso 1 1 calc R U . . .
C224 C 0.2650(3) 0.52846(16) 0.24226(19) 0.0307(7) Uani 1 1 d . . . . .
H224 H 0.2160 0.5649 0.2283 0.037 Uiso 1 1 calc R U . . .
C225 C 0.3979(2) 0.53054(14) 0.24827(15) 0.0187(5) Uani 1 1 d . . . . .
C226 C 0.5016(3) 0.37197(12) 0.30774(16) 0.0202(5) Uani 1 1 d . . . . .
C227 C 0.4731(3) 0.58874(12) 0.23833(15) 0.0199(5) Uani 1 1 d . . . . .
O221 O 0.61954(18) 0.38417(9) 0.30217(11) 0.0197(3) Uani 1 1 d . . . . .
O222 O 0.4572(2) 0.32201(10) 0.32928(15) 0.0331(5) Uani 1 1 d . . . . .
O223 O 0.59411(19) 0.58422(9) 0.24966(12) 0.0221(4) Uani 1 1 d . . . . .
O224 O 0.4157(3) 0.63885(11) 0.22324(17) 0.0434(7) Uani 1 1 d . . . . .
N231 N 0.7836(2) 0.44601(10) 0.43281(12) 0.0150(4) Uani 1 1 d . . . . .
C231 C 0.8750(2) 0.40194(12) 0.43867(15) 0.0177(4) Uani 1 1 d . . . . .
C232 C 0.9121(3) 0.37148(15) 0.50989(17) 0.0268(6) Uani 1 1 d . . . . .
H232 H 0.9771 0.3405 0.5129 0.032 Uiso 1 1 calc R U . . .
C233 C 0.8518(3) 0.38735(16) 0.57692(18) 0.0314(7) Uani 1 1 d . . . . .
H233 H 0.8751 0.3671 0.6264 0.038 Uiso 1 1 calc R U . . .
C234 C 0.7572(3) 0.43312(14) 0.57073(16) 0.0236(5) Uani 1 1 d . . . . .
H234 H 0.7154 0.4449 0.6158 0.028 Uiso 1 1 calc R U . . .
C235 C 0.7255(2) 0.46112(11) 0.49694(14) 0.0165(4) Uani 1 1 d . . . . .
C236 C 0.9332(2) 0.38989(12) 0.36168(15) 0.0169(4) Uani 1 1 d . . . . .
C237 C 0.6266(2) 0.51242(11) 0.48325(14) 0.0154(4) Uani 1 1 d . . . . .
O231 O 0.89562(17) 0.42547(9) 0.30369(11) 0.0183(3) Uani 1 1 d . . . . .
O232 O 1.0128(2) 0.34729(10) 0.35980(12) 0.0248(4) Uani 1 1 d . . . . .
O233 O 0.59774(17) 0.52842(9) 0.41074(10) 0.0163(3) Uani 1 1 d . . . . .
O234 O 0.58454(19) 0.53676(9) 0.54210(11) 0.0212(4) Uani 1 1 d . . . . .
Co1 Co 0.42923(3) 0.21764(2) 0.55902(2) 0.01223(6) Uani 1 1 d . . . . .
N11 N 0.30164(19) 0.15687(9) 0.51191(12) 0.0139(3) Uani 1 1 d . . . . .
H11C H 0.3355 0.1348 0.4730 0.017 Uiso 1 1 calc R U . . .
H11D H 0.2818 0.1295 0.5501 0.017 Uiso 1 1 calc R U . . .
C11 C 0.1829(2) 0.18949(12) 0.47745(14) 0.0166(4) Uani 1 1 d . . . . .
H11A H 0.1207 0.1921 0.5177 0.020 Uiso 1 1 calc R U . . .
H11B H 0.1427 0.1660 0.4309 0.020 Uiso 1 1 calc R U . . .
C12 C 0.2187(2) 0.25404(11) 0.45239(14) 0.0165(4) Uani 1 1 d . . . . .
H12A H 0.2646 0.2521 0.4040 0.020 Uiso 1 1 calc R U . . .
H12B H 0.1411 0.2801 0.4408 0.020 Uiso 1 1 calc R U . . .
N12 N 0.30336(19) 0.28063(10) 0.52077(12) 0.0144(4) Uani 1 1 d . . . . .
H12C H 0.2557 0.2917 0.5606 0.017 Uiso 1 1 calc R U . . .
H12D H 0.3438 0.3153 0.5048 0.017 Uiso 1 1 calc R U . . .
N13 N 0.3570(2) 0.21317(10) 0.66256(12) 0.0186(4) Uani 1 1 d . . . . .
H13C H 0.2700 0.2121 0.6545 0.022 Uiso 1 1 calc R U . . .
H13D H 0.3844 0.1778 0.6889 0.022 Uiso 1 1 calc R U . . .
C13 C 0.3995(3) 0.26935(13) 0.71108(16) 0.0233(5) Uani 1 1 d . . . . .
H13A H 0.3916 0.2615 0.7682 0.028 Uiso 1 1 calc R U . . .
H13B H 0.3456 0.3058 0.6939 0.028 Uiso 1 1 calc R U . . .
C14 C 0.5371(3) 0.28187(13) 0.69843(16) 0.0233(5) Uani 1 1 d . . . . .
H14A H 0.5637 0.3233 0.7202 0.028 Uiso 1 1 calc R U . . .
H14B H 0.5933 0.2498 0.7259 0.028 Uiso 1 1 calc R U . . .
N14 N 0.5472(2) 0.27998(10) 0.61097(13) 0.0173(4) Uani 1 1 d . . . . .
H14C H 0.6289 0.2703 0.6020 0.021 Uiso 1 1 calc R U . . .
H14D H 0.5283 0.3183 0.5896 0.021 Uiso 1 1 calc R U . . .
N15 N 0.5536(2) 0.15011(10) 0.58614(12) 0.0165(4) Uani 1 1 d . . . . .
H15C H 0.6059 0.1609 0.6304 0.020 Uiso 1 1 calc R U . . .
H15D H 0.5112 0.1146 0.5972 0.020 Uiso 1 1 calc R U . . .
C15 C 0.6319(3) 0.13841(13) 0.51873(16) 0.0210(5) Uani 1 1 d . . . . .
H15A H 0.5902 0.1061 0.4829 0.025 Uiso 1 1 calc R U . . .
H15B H 0.7178 0.1230 0.5395 0.025 Uiso 1 1 calc R U . . .
C16 C 0.6445(3) 0.19828(14) 0.47306(16) 0.0214(5) Uani 1 1 d . . . . .
H16A H 0.7036 0.2275 0.5039 0.026 Uiso 1 1 calc R U . . .
H16B H 0.6777 0.1898 0.4213 0.026 Uiso 1 1 calc R U . . .
N16 N 0.5127(2) 0.22511(10) 0.46068(12) 0.0169(4) Uani 1 1 d . . . . .
H16C H 0.4661 0.2044 0.4205 0.020 Uiso 1 1 calc R U . . .
H16D H 0.5170 0.2660 0.4466 0.020 Uiso 1 1 calc R U . . .
Co2 Co 0.63448(3) 0.28439(2) 0.07526(2) 0.01092(5) Uani 1 1 d . . . . .
N21 N 0.50809(19) 0.22078(10) 0.09847(12) 0.0146(3) Uani 1 1 d . . . . .
H21C H 0.4295 0.2314 0.0745 0.018 Uiso 1 1 calc R U . . .
H21D H 0.5302 0.1831 0.0789 0.018 Uiso 1 1 calc R U . . .
C21 C 0.5036(2) 0.21627(12) 0.18623(14) 0.0190(4) Uani 1 1 d . . . . .
H21A H 0.4666 0.1757 0.2002 0.023 Uiso 1 1 calc R U . . .
H21B H 0.4501 0.2502 0.2050 0.023 Uiso 1 1 calc R U . . .
C22 C 0.6396(3) 0.22198(13) 0.22452(15) 0.0211(5) Uani 1 1 d . . . . .
H22A H 0.6403 0.2269 0.2829 0.025 Uiso 1 1 calc R U . . .
H22B H 0.6889 0.1840 0.2139 0.025 Uiso 1 1 calc R U . . .
N22 N 0.69783(19) 0.27798(10) 0.18966(12) 0.0161(4) Uani 1 1 d . . . . .
H22C H 0.7847 0.2745 0.1952 0.019 Uiso 1 1 calc R U . . .
H22D H 0.6763 0.3130 0.2158 0.019 Uiso 1 1 calc R U . . .
N23 N 0.75600(18) 0.22025(9) 0.04838(12) 0.0135(3) Uani 1 1 d . . . . .
H23C H 0.7578 0.1885 0.0844 0.016 Uiso 1 1 calc R U . . .
H23D H 0.7307 0.2043 -0.0007 0.016 Uiso 1 1 calc R U . . .
C23 C 0.8858(2) 0.24799(11) 0.04897(14) 0.0153(4) Uani 1 1 d . . . . .
H23A H 0.9400 0.2218 0.0176 0.018 Uiso 1 1 calc R U . . .
H23B H 0.9273 0.2510 0.1043 0.018 Uiso 1 1 calc R U . . .
C24 C 0.8692(2) 0.31186(12) 0.01266(14) 0.0158(4) Uani 1 1 d . . . . .
H24A H 0.9505 0.3355 0.0205 0.019 Uiso 1 1 calc R U . . .
H24B H 0.8426 0.3087 -0.0452 0.019 Uiso 1 1 calc R U . . .
N24 N 0.76868(19) 0.34343(9) 0.05378(13) 0.0149(3) Uani 1 1 d . . . . .
H24C H 0.7339 0.3751 0.0228 0.018 Uiso 1 1 calc R U . . .
H24D H 0.8044 0.3601 0.1005 0.018 Uiso 1 1 calc R U . . .
N25 N 0.55602(18) 0.28983(10) -0.03549(12) 0.0153(3) Uani 1 1 d . . . . .
H25C H 0.6120 0.3077 -0.0665 0.018 Uiso 1 1 calc R U . . .
H25D H 0.5371 0.2508 -0.0546 0.018 Uiso 1 1 calc R U . . .
C25 C 0.4371(2) 0.32787(12) -0.03888(15) 0.0180(4) Uani 1 1 d . . . . .
H25A H 0.3649 0.3021 -0.0240 0.022 Uiso 1 1 calc R U . . .
H25B H 0.4147 0.3441 -0.0935 0.022 Uiso 1 1 calc R U . . .
C26 C 0.4623(2) 0.38098(12) 0.01888(16) 0.0203(5) Uani 1 1 d . . . . .
H26A H 0.5225 0.4112 -0.0015 0.024 Uiso 1 1 calc R U . . .
H26B H 0.3815 0.4031 0.0261 0.024 Uiso 1 1 calc R U . . .
N26 N 0.5189(2) 0.35398(9) 0.09657(13) 0.0159(4) Uani 1 1 d . . . . .
H26C H 0.4554 0.3398 0.1248 0.019 Uiso 1 1 calc R U . . .
H26D H 0.5635 0.3840 0.1259 0.019 Uiso 1 1 calc R U . . .
O01 O 0.2477(2) -0.29860(10) 0.11962(12) 0.0237(4) Uani 1 1 d D . . . .
H011 H 0.209(3) -0.2728(13) 0.1473(15) 0.036 Uiso 1 1 d D U . . .
H012 H 0.288(3) -0.3244(13) 0.1512(14) 0.036 Uiso 1 1 d D U . . .
O02 O 0.86787(18) 0.12107(10) 0.13658(12) 0.0228(4) Uani 1 1 d D . . . .
H021 H 0.860(3) 0.1046(17) 0.1816(11) 0.034 Uiso 1 1 d D U . . .
H022 H 0.9461(10) 0.1272(18) 0.1306(18) 0.034 Uiso 1 1 d D U . . .
O03 O 0.20029(19) 0.22230(10) 0.23408(12) 0.0231(4) Uani 1 1 d D . . . .
H031 H 0.1346(13) 0.2330(13) 0.2552(14) 0.035 Uiso 1 1 d D U . . .
H032 H 0.245(3) 0.1973(14) 0.2642(16) 0.035 Uiso 1 1 d D U . . .
O04 O 0.95723(19) 0.24114(9) 0.27057(12) 0.0220(4) Uani 1 1 d D . . . .
H041 H 0.937(2) 0.2064(6) 0.2904(16) 0.033 Uiso 1 1 d D U . . .
H042 H 0.958(2) 0.2690(10) 0.3068(13) 0.033 Uiso 1 1 d D U . . .
O05 O 0.14061(18) -0.20461(9) 0.21123(12) 0.0230(4) Uani 1 1 d D . . . .
H051 H 0.0659(12) -0.1893(13) 0.210(2) 0.034 Uiso 1 1 d D U . . .
H052 H 0.192(2) -0.1769(11) 0.198(2) 0.034 Uiso 1 1 d D U . . .
O06 O 0.12096(19) 0.14355(10) 0.10914(12) 0.0228(4) Uani 1 1 d D . . . .
H061 H 0.150(3) 0.1659(11) 0.1485(11) 0.034 Uiso 1 1 d D U . . .
H062 H 0.173(2) 0.1139(10) 0.1030(15) 0.034 Uiso 1 1 d D U . . .
O07 O 0.8938(2) -0.21775(10) 0.36384(12) 0.0256(4) Uani 1 1 d D . . . .
H071 H 0.938(3) -0.2510(10) 0.3664(19) 0.038 Uiso 1 1 d D U . . .
H072 H 0.904(3) -0.1991(14) 0.3206(12) 0.038 Uiso 1 1 d D U . . .
O08 O 1.0197(2) -0.11589(12) 0.83862(13) 0.0296(5) Uani 1 1 d D . . . .
H081 H 1.036(3) -0.118(2) 0.7903(8) 0.044 Uiso 1 1 d D U . . .
H082 H 0.9462(19) -0.1319(19) 0.8418(19) 0.044 Uiso 1 1 d D U . . .
O09 O 0.2041(2) -0.28110(13) 0.34454(14) 0.0352(5) Uani 1 1 d D . . . .
H091 H 0.182(3) -0.2546(15) 0.3079(19) 0.053 Uiso 1 1 d D U . . .
H092 H 0.142(2) -0.3056(15) 0.349(2) 0.053 Uiso 1 1 d D U . . .
O10 O 0.5860(3) -0.33186(12) 0.08689(14) 0.0373(5) Uani 1 1 d D . . . .
H10E H 0.531(3) -0.3536(16) 0.0582(18) 0.056 Uiso 1 1 d D U . . .
H10F H 0.593(4) -0.3466(18) 0.1339(9) 0.056 Uiso 1 1 d D U . . .
O11 O 0.2371(3) 0.31936(12) 0.12853(17) 0.0382(6) Uani 1 1 d D . . . .
H11E H 0.222(4) 0.2996(15) 0.0850(11) 0.057 Uiso 1 1 d D U . . .
H11F H 0.230(4) 0.2951(14) 0.1676(13) 0.057 Uiso 1 1 d D U . . .
O12 O 0.3117(2) 0.07223(13) 0.07234(15) 0.0365(6) Uani 1 1 d D . . . .
H12E H 0.3917(9) 0.0735(17) 0.087(2) 0.055 Uiso 1 1 d D U . . .
H12F H 0.293(3) 0.0375(10) 0.049(2) 0.055 Uiso 1 1 d D U . . .
O13 O 0.7803(3) -0.27545(14) -0.00488(19) 0.0494(7) Uani 1 1 d D . . . .
H13E H 0.837(2) -0.3003(14) -0.0180(18) 0.074 Uiso 1 1 d D U . . .
H13F H 0.731(3) -0.2933(18) 0.025(2) 0.074 Uiso 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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 O111 2.4131(17) . ?
Gd1 O121 2.4359(18) . ?
Gd1 O113 2.4403(18) . ?
Gd1 O133 2.4412(16) . ?
Gd1 O131 2.4418(17) . ?
Gd1 O123 2.4475(17) . ?
Gd1 N111 2.5202(18) . ?
Gd1 N131 2.5242(17) . ?
Gd1 N121 2.5455(19) . ?
N111 C111 1.335(3) . ?
N111 C115 1.337(3) . ?
C111 C112 1.388(3) . ?
C111 C116 1.512(3) . ?
C112 C113 1.395(4) . ?
C112 H112 0.9500 . ?
C113 C114 1.384(4) . ?
C113 H113 0.9500 . ?
C114 C115 1.395(3) . ?
C114 H114 0.9500 . ?
C115 C117 1.505(3) . ?
C116 O112 1.258(3) . ?
C116 O111 1.265(3) . ?
C117 O114 1.242(3) . ?
C117 O113 1.282(3) . ?
N121 C125 1.336(3) . ?
N121 C121 1.342(3) . ?
C121 C122 1.390(3) . ?
C121 C126 1.524(3) . ?
C122 C123 1.393(4) . ?
C122 H122 0.9500 . ?
C123 C124 1.384(4) . ?
C123 H123 0.9500 . ?
C124 C125 1.396(3) . ?
C124 H124 0.9500 . ?
C125 C127 1.509(3) . ?
C126 O122 1.252(3) . ?
C126 O121 1.256(3) . ?
C127 O124 1.247(3) . ?
C127 O123 1.279(3) . ?
N131 C131 1.334(3) . ?
N131 C135 1.341(3) . ?
C131 C132 1.390(3) . ?
C131 C136 1.515(3) . ?
C132 C133 1.386(3) . ?
C132 H132 0.9500 . ?
C133 C134 1.393(3) . ?
C133 H133 0.9500 . ?
C134 C135 1.386(3) . ?
C134 H134 0.9500 . ?
C135 C137 1.510(3) . ?
C136 O131 1.258(3) . ?
C136 O132 1.259(3) . ?
C137 O133 1.252(3) . ?
C137 O134 1.263(3) . ?
Gd2 O233 2.4211(17) . ?
Gd2 O231 2.4264(18) . ?
Gd2 O223 2.4342(19) . ?
Gd2 O211 2.4475(17) . ?
Gd2 O221 2.4504(18) . ?
Gd2 O213 2.4696(18) . ?
Gd2 N231 2.491(2) . ?
Gd2 N221 2.512(2) . ?
Gd2 N211 2.521(2) . ?
N211 C211 1.335(3) . ?
N211 C215 1.339(3) . ?
C211 C212 1.398(3) . ?
C211 C216 1.508(3) . ?
C212 C213 1.386(4) . ?
C212 H212 0.9500 . ?
C213 C214 1.391(4) . ?
C213 H213 0.9500 . ?
C214 C215 1.390(3) . ?
C214 H214 0.9500 . ?
C215 C217 1.518(4) . ?
C216 O212 1.248(3) . ?
C216 O211 1.273(3) . ?
C217 O214 1.253(3) . ?
C217 O213 1.260(3) . ?
N221 C221 1.335(3) . ?
N221 C225 1.345(3) . ?
C221 C222 1.398(4) . ?
C221 C226 1.520(4) . ?
C222 C223 1.394(5) . ?
C222 H222 0.9500 . ?
C223 C224 1.365(5) . ?
C223 H223 0.9500 . ?
C224 C225 1.390(4) . ?
C224 H224 0.9500 . ?
C225 C227 1.493(4) . ?
C226 O222 1.236(3) . ?
C226 O221 1.278(3) . ?
C227 O224 1.244(3) . ?
C227 O223 1.269(3) . ?
N231 C235 1.335(3) . ?
N231 C231 1.343(3) . ?
C231 C232 1.387(4) . ?
C231 C236 1.513(4) . ?
C232 C233 1.393(4) . ?
C232 H232 0.9500 . ?
C233 C234 1.391(4) . ?
C233 H233 0.9500 . ?
C234 C235 1.391(4) . ?
C234 H234 0.9500 . ?
C235 C237 1.513(3) . ?
C236 O232 1.240(3) . ?
C236 O231 1.270(3) . ?
C237 O234 1.242(3) . ?
C237 O233 1.276(3) . ?
Co1 N12 1.951(2) . ?
Co1 N16 1.961(2) . ?
Co1 N14 1.965(2) . ?
Co1 N15 1.970(2) . ?
Co1 N11 1.975(2) . ?
Co1 N13 1.976(2) . ?
N11 C11 1.494(3) . ?
N11 H11C 0.9100 . ?
N11 H11D 0.9100 . ?
C11 C12 1.504(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 N12 1.495(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
N12 H12C 0.9100 . ?
N12 H12D 0.9100 . ?
N13 C13 1.497(3) . ?
N13 H13C 0.9100 . ?
N13 H13D 0.9100 . ?
C13 C14 1.506(4) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 N14 1.490(3) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
N14 H14C 0.9100 . ?
N14 H14D 0.9100 . ?
N15 C15 1.491(3) . ?
N15 H15C 0.9100 . ?
N15 H15D 0.9100 . ?
C15 C16 1.508(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 N16 1.493(3) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
N16 H16C 0.9100 . ?
N16 H16D 0.9100 . ?
Co2 N24 1.954(2) . ?
Co2 N23 1.959(2) . ?
Co2 N25 1.966(2) . ?
Co2 N21 1.969(2) . ?
Co2 N26 1.977(2) . ?
Co2 N22 1.980(2) . ?
N21 C21 1.489(3) . ?
N21 H21C 0.9100 . ?
N21 H21D 0.9100 . ?
C21 C22 1.510(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 N22 1.493(3) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
N22 H22C 0.9100 . ?
N22 H22D 0.9100 . ?
N23 C23 1.485(3) . ?
N23 H23C 0.9100 . ?
N23 H23D 0.9100 . ?
C23 C24 1.501(3) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 N24 1.484(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
N24 H24C 0.9100 . ?
N24 H24D 0.9100 . ?
N25 C25 1.487(3) . ?
N25 H25C 0.9100 . ?
N25 H25D 0.9100 . ?
C25 C26 1.503(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 N26 1.498(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
N26 H26C 0.9100 . ?
N26 H26D 0.9100 . ?
O01 H011 0.853(5) . ?
O01 H012 0.851(5) . ?
O02 H021 0.848(5) . ?
O02 H022 0.847(5) . ?
O03 H031 0.840(5) . ?
O03 H032 0.848(5) . ?
O04 H041 0.852(5) . ?
O04 H042 0.853(5) . ?
O05 H051 0.848(5) . ?
O05 H052 0.849(5) . ?
O06 H061 0.849(5) . ?
O06 H062 0.849(5) . ?
O07 H071 0.851(5) . ?
O07 H072 0.848(5) . ?
O08 H081 0.852(5) . ?
O08 H082 0.851(5) . ?
O09 H091 0.852(5) . ?
O09 H092 0.850(5) . ?
O10 H10E 0.850(5) . ?
O10 H10F 0.849(5) . ?
O11 H11E 0.849(5) . ?
O11 H11F 0.848(5) . ?
O12 H12E 0.850(5) . ?
O12 H12F 0.851(5) . ?
O13 H13E 0.846(5) . ?
O13 H13F 0.849(5) . ?

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
O111 Gd1 O121 74.89(6) . . ?
O111 Gd1 O113 127.96(6) . . ?
O121 Gd1 O113 87.95(6) . . ?
O111 Gd1 O133 93.01(6) . . ?
O121 Gd1 O133 147.65(6) . . ?
O113 Gd1 O133 75.94(6) . . ?
O111 Gd1 O131 77.07(6) . . ?
O121 Gd1 O131 80.18(6) . . ?
O113 Gd1 O131 148.36(6) . . ?
O133 Gd1 O131 126.97(6) . . ?
O111 Gd1 O123 148.85(6) . . ?
O121 Gd1 O123 126.72(6) . . ?
O113 Gd1 O123 79.23(6) . . ?
O133 Gd1 O123 78.11(6) . . ?
O131 Gd1 O123 84.59(6) . . ?
O111 Gd1 N111 64.54(6) . . ?
O121 Gd1 N111 72.81(6) . . ?
O113 Gd1 N111 63.47(6) . . ?
O133 Gd1 N111 74.90(6) . . ?
O131 Gd1 N111 137.38(6) . . ?
O123 Gd1 N111 138.03(6) . . ?
O111 Gd1 N131 71.83(6) . . ?
O121 Gd1 N131 134.99(6) . . ?
O113 Gd1 N131 136.70(6) . . ?
O133 Gd1 N131 63.84(6) . . ?
O131 Gd1 N131 63.58(6) . . ?
O123 Gd1 N131 77.51(6) . . ?
N111 Gd1 N131 116.73(6) . . ?
O111 Gd1 N121 131.76(6) . . ?
O121 Gd1 N121 63.54(6) . . ?
O113 Gd1 N121 75.53(6) . . ?
O133 Gd1 N121 135.24(6) . . ?
O131 Gd1 N121 72.91(6) . . ?
O123 Gd1 N121 63.18(6) . . ?
N111 Gd1 N121 120.03(6) . . ?
N131 Gd1 N121 123.13(6) . . ?
C111 N111 C115 119.7(2) . . ?
C111 N111 Gd1 119.32(15) . . ?
C115 N111 Gd1 120.82(15) . . ?
N111 C111 C112 121.9(2) . . ?
N111 C111 C116 114.5(2) . . ?
C112 C111 C116 123.5(2) . . ?
C111 C112 C113 118.3(2) . . ?
C111 C112 H112 120.9 . . ?
C113 C112 H112 120.9 . . ?
C114 C113 C112 120.0(2) . . ?
C114 C113 H113 120.0 . . ?
C112 C113 H113 120.0 . . ?
C113 C114 C115 117.7(2) . . ?
C113 C114 H114 121.1 . . ?
C115 C114 H114 121.1 . . ?
N111 C115 C114 122.3(2) . . ?
N111 C115 C117 114.1(2) . . ?
C114 C115 C117 123.6(2) . . ?
O112 C116 O111 125.6(2) . . ?
O112 C116 C111 117.7(2) . . ?
O111 C116 C111 116.6(2) . . ?
O114 C117 O113 125.7(2) . . ?
O114 C117 C115 119.2(2) . . ?
O113 C117 C115 115.1(2) . . ?
C116 O111 Gd1 124.84(15) . . ?
C117 O113 Gd1 124.75(15) . . ?
C125 N121 C121 119.3(2) . . ?
C125 N121 Gd1 120.69(14) . . ?
C121 N121 Gd1 119.98(15) . . ?
N121 C121 C122 121.9(2) . . ?
N121 C121 C126 114.06(19) . . ?
C122 C121 C126 124.0(2) . . ?
C121 C122 C123 118.6(2) . . ?
C121 C122 H122 120.7 . . ?
C123 C122 H122 120.7 . . ?
C124 C123 C122 119.4(2) . . ?
C124 C123 H123 120.3 . . ?
C122 C123 H123 120.3 . . ?
C123 C124 C125 118.4(2) . . ?
C123 C124 H124 120.8 . . ?
C125 C124 H124 120.8 . . ?
N121 C125 C124 122.3(2) . . ?
N121 C125 C127 114.50(19) . . ?
C124 C125 C127 123.2(2) . . ?
O122 C126 O121 125.9(2) . . ?
O122 C126 C121 118.0(2) . . ?
O121 C126 C121 116.1(2) . . ?
O124 C127 O123 125.1(2) . . ?
O124 C127 C125 119.3(2) . . ?
O123 C127 C125 115.6(2) . . ?
C126 O121 Gd1 126.32(16) . . ?
C127 O123 Gd1 125.94(15) . . ?
C131 N131 C135 119.59(18) . . ?
C131 N131 Gd1 120.09(14) . . ?
C135 N131 Gd1 120.06(14) . . ?
N131 C131 C132 122.2(2) . . ?
N131 C131 C136 114.18(19) . . ?
C132 C131 C136 123.6(2) . . ?
C133 C132 C131 118.3(2) . . ?
C133 C132 H132 120.8 . . ?
C131 C132 H132 120.8 . . ?
C132 C133 C134 119.4(2) . . ?
C132 C133 H133 120.3 . . ?
C134 C133 H133 120.3 . . ?
C135 C134 C133 118.6(2) . . ?
C135 C134 H134 120.7 . . ?
C133 C134 H134 120.7 . . ?
N131 C135 C134 121.8(2) . . ?
N131 C135 C137 113.78(18) . . ?
C134 C135 C137 124.4(2) . . ?
O131 C136 O132 126.1(2) . . ?
O131 C136 C131 116.1(2) . . ?
O132 C136 C131 117.8(2) . . ?
O133 C137 O134 126.2(2) . . ?
O133 C137 C135 117.14(19) . . ?
O134 C137 C135 116.66(19) . . ?
C136 O131 Gd1 124.77(15) . . ?
C137 O133 Gd1 124.84(14) . . ?
O233 Gd2 O231 128.46(6) . . ?
O233 Gd2 O223 75.26(6) . . ?
O231 Gd2 O223 147.84(6) . . ?
O233 Gd2 O211 147.75(6) . . ?
O231 Gd2 O211 80.41(6) . . ?
O223 Gd2 O211 85.49(6) . . ?
O233 Gd2 O221 95.63(6) . . ?
O231 Gd2 O221 76.76(6) . . ?
O223 Gd2 O221 127.25(6) . . ?
O211 Gd2 O221 75.59(6) . . ?
O233 Gd2 O213 73.12(6) . . ?
O231 Gd2 O213 88.80(7) . . ?
O223 Gd2 O213 77.33(7) . . ?
O211 Gd2 O213 127.91(6) . . ?
O221 Gd2 O213 150.34(6) . . ?
O233 Gd2 N231 64.69(6) . . ?
O231 Gd2 N231 64.27(6) . . ?
O223 Gd2 N231 136.97(7) . . ?
O211 Gd2 N231 137.37(6) . . ?
O221 Gd2 N231 73.76(7) . . ?
O213 Gd2 N231 76.64(7) . . ?
O233 Gd2 N221 70.45(6) . . ?
O231 Gd2 N221 138.25(7) . . ?
O223 Gd2 N221 64.60(7) . . ?
O211 Gd2 N221 78.00(6) . . ?
O221 Gd2 N221 63.47(6) . . ?
O213 Gd2 N221 132.39(7) . . ?
N231 Gd2 N221 112.64(7) . . ?
O233 Gd2 N211 129.29(6) . . ?
O231 Gd2 N211 77.20(6) . . ?
O223 Gd2 N211 70.63(6) . . ?
O211 Gd2 N211 64.24(6) . . ?
O221 Gd2 N211 134.92(6) . . ?
O213 Gd2 N211 63.68(6) . . ?
N231 Gd2 N211 124.52(7) . . ?
N221 Gd2 N211 122.64(7) . . ?
C211 N211 C215 119.4(2) . . ?
C211 N211 Gd2 119.90(15) . . ?
C215 N211 Gd2 120.63(16) . . ?
N211 C211 C212 122.5(2) . . ?
N211 C211 C216 114.9(2) . . ?
C212 C211 C216 122.6(2) . . ?
C213 C212 C211 117.9(2) . . ?
C213 C212 H212 121.1 . . ?
C211 C212 H212 121.1 . . ?
C212 C213 C214 119.7(2) . . ?
C212 C213 H213 120.2 . . ?
C214 C213 H213 120.2 . . ?
C215 C214 C213 118.6(2) . . ?
C215 C214 H214 120.7 . . ?
C213 C214 H214 120.7 . . ?
N211 C215 C214 121.9(2) . . ?
N211 C215 C217 114.8(2) . . ?
C214 C215 C217 123.3(2) . . ?
O212 C216 O211 125.2(2) . . ?
O212 C216 C211 118.4(2) . . ?
O211 C216 C211 116.4(2) . . ?
O214 C217 O213 125.8(2) . . ?
O214 C217 C215 118.1(2) . . ?
O213 C217 C215 116.0(2) . . ?
C216 O211 Gd2 123.83(15) . . ?
C217 O213 Gd2 124.90(16) . . ?
C221 N221 C225 120.5(2) . . ?
C221 N221 Gd2 119.79(16) . . ?
C225 N221 Gd2 118.73(17) . . ?
N221 C221 C222 121.4(3) . . ?
N221 C221 C226 114.9(2) . . ?
C222 C221 C226 123.7(3) . . ?
C223 C222 C221 117.8(3) . . ?
C223 C222 H222 121.1 . . ?
C221 C222 H222 121.1 . . ?
C224 C223 C222 120.1(3) . . ?
C224 C223 H223 119.9 . . ?
C222 C223 H223 119.9 . . ?
C223 C224 C225 119.3(3) . . ?
C223 C224 H224 120.3 . . ?
C225 C224 H224 120.3 . . ?
N221 C225 C224 120.7(3) . . ?
N221 C225 C227 115.3(2) . . ?
C224 C225 C227 123.8(3) . . ?
O222 C226 O221 126.6(3) . . ?
O222 C226 C221 119.1(2) . . ?
O221 C226 C221 114.3(2) . . ?
O224 C227 O223 123.6(3) . . ?
O224 C227 C225 119.5(3) . . ?
O223 C227 C225 116.9(2) . . ?
C226 O221 Gd2 123.56(16) . . ?
C227 O223 Gd2 123.67(17) . . ?
C235 N231 C231 119.6(2) . . ?
C235 N231 Gd2 120.03(16) . . ?
C231 N231 Gd2 120.06(16) . . ?
N231 C231 C232 121.9(2) . . ?
N231 C231 C236 113.9(2) . . ?
C232 C231 C236 124.2(2) . . ?
C231 C232 C233 118.6(3) . . ?
C231 C232 H232 120.7 . . ?
C233 C232 H232 120.7 . . ?
C234 C233 C232 119.4(3) . . ?
C234 C233 H233 120.3 . . ?
C232 C233 H233 120.3 . . ?
C235 C234 C233 118.3(2) . . ?
C235 C234 H234 120.8 . . ?
C233 C234 H234 120.8 . . ?
N231 C235 C234 122.2(2) . . ?
N231 C235 C237 114.6(2) . . ?
C234 C235 C237 123.2(2) . . ?
O232 C236 O231 125.3(2) . . ?
O232 C236 C231 118.7(2) . . ?
O231 C236 C231 116.0(2) . . ?
O234 C237 O233 125.7(2) . . ?
O234 C237 C235 118.5(2) . . ?
O233 C237 C235 115.7(2) . . ?
C236 O231 Gd2 123.53(16) . . ?
C237 O233 Gd2 124.34(15) . . ?
N12 Co1 N16 90.59(9) . . ?
N12 Co1 N14 93.01(9) . . ?
N16 Co1 N14 90.33(9) . . ?
N12 Co1 N15 173.87(9) . . ?
N16 Co1 N15 85.01(9) . . ?
N14 Co1 N15 91.29(9) . . ?
N12 Co1 N11 85.06(8) . . ?
N16 Co1 N11 93.27(9) . . ?
N14 Co1 N11 175.93(9) . . ?
N15 Co1 N11 90.93(8) . . ?
N12 Co1 N13 90.99(9) . . ?
N16 Co1 N13 175.55(9) . . ?
N14 Co1 N13 85.43(9) . . ?
N15 Co1 N13 93.71(9) . . ?
N11 Co1 N13 91.02(9) . . ?
C11 N11 Co1 110.69(14) . . ?
C11 N11 H11C 109.5 . . ?
Co1 N11 H11C 109.5 . . ?
C11 N11 H11D 109.5 . . ?
Co1 N11 H11D 109.5 . . ?
H11C N11 H11D 108.1 . . ?
N11 C11 C12 108.43(19) . . ?
N11 C11 H11A 110.0 . . ?
C12 C11 H11A 110.0 . . ?
N11 C11 H11B 110.0 . . ?
C12 C11 H11B 110.0 . . ?
H11A C11 H11B 108.4 . . ?
N12 C12 C11 106.21(19) . . ?
N12 C12 H12A 110.5 . . ?
C11 C12 H12A 110.5 . . ?
N12 C12 H12B 110.5 . . ?
C11 C12 H12B 110.5 . . ?
H12A C12 H12B 108.7 . . ?
C12 N12 Co1 108.72(14) . . ?
C12 N12 H12C 109.9 . . ?
Co1 N12 H12C 109.9 . . ?
C12 N12 H12D 109.9 . . ?
Co1 N12 H12D 109.9 . . ?
H12C N12 H12D 108.3 . . ?
C13 N13 Co1 108.93(17) . . ?
C13 N13 H13C 109.9 . . ?
Co1 N13 H13C 109.9 . . ?
C13 N13 H13D 109.9 . . ?
Co1 N13 H13D 109.9 . . ?
H13C N13 H13D 108.3 . . ?
N13 C13 C14 107.6(2) . . ?
N13 C13 H13A 110.2 . . ?
C14 C13 H13A 110.2 . . ?
N13 C13 H13B 110.2 . . ?
C14 C13 H13B 110.2 . . ?
H13A C13 H13B 108.5 . . ?
N14 C14 C13 107.6(2) . . ?
N14 C14 H14A 110.2 . . ?
C13 C14 H14A 110.2 . . ?
N14 C14 H14B 110.2 . . ?
C13 C14 H14B 110.2 . . ?
H14A C14 H14B 108.5 . . ?
C14 N14 Co1 110.74(17) . . ?
C14 N14 H14C 109.5 . . ?
Co1 N14 H14C 109.5 . . ?
C14 N14 H14D 109.5 . . ?
Co1 N14 H14D 109.5 . . ?
H14C N14 H14D 108.1 . . ?
C15 N15 Co1 110.51(15) . . ?
C15 N15 H15C 109.5 . . ?
Co1 N15 H15C 109.5 . . ?
C15 N15 H15D 109.5 . . ?
Co1 N15 H15D 109.5 . . ?
H15C N15 H15D 108.1 . . ?
N15 C15 C16 109.3(2) . . ?
N15 C15 H15A 109.8 . . ?
C16 C15 H15A 109.8 . . ?
N15 C15 H15B 109.8 . . ?
C16 C15 H15B 109.8 . . ?
H15A C15 H15B 108.3 . . ?
N16 C16 C15 105.6(2) . . ?
N16 C16 H16A 110.6 . . ?
C15 C16 H16A 110.6 . . ?
N16 C16 H16B 110.6 . . ?
C15 C16 H16B 110.6 . . ?
H16A C16 H16B 108.7 . . ?
C16 N16 Co1 109.80(15) . . ?
C16 N16 H16C 109.7 . . ?
Co1 N16 H16C 109.7 . . ?
C16 N16 H16D 109.7 . . ?
Co1 N16 H16D 109.7 . . ?
H16C N16 H16D 108.2 . . ?
N24 Co2 N23 84.92(8) . . ?
N24 Co2 N25 91.46(8) . . ?
N23 Co2 N25 92.35(8) . . ?
N24 Co2 N21 176.26(9) . . ?
N23 Co2 N21 91.69(8) . . ?
N25 Co2 N21 90.26(8) . . ?
N24 Co2 N26 90.78(8) . . ?
N23 Co2 N26 175.19(8) . . ?
N25 Co2 N26 85.57(9) . . ?
N21 Co2 N26 92.66(8) . . ?
N24 Co2 N22 92.81(9) . . ?
N23 Co2 N22 90.88(8) . . ?
N25 Co2 N22 174.87(8) . . ?
N21 Co2 N22 85.66(9) . . ?
N26 Co2 N22 91.50(9) . . ?
C21 N21 Co2 109.46(15) . . ?
C21 N21 H21C 109.8 . . ?
Co2 N21 H21C 109.8 . . ?
C21 N21 H21D 109.8 . . ?
Co2 N21 H21D 109.8 . . ?
H21C N21 H21D 108.2 . . ?
N21 C21 C22 107.18(19) . . ?
N21 C21 H21A 110.3 . . ?
C22 C21 H21A 110.3 . . ?
N21 C21 H21B 110.3 . . ?
C22 C21 H21B 110.3 . . ?
H21A C21 H21B 108.5 . . ?
N22 C22 C21 107.7(2) . . ?
N22 C22 H22A 110.2 . . ?
C21 C22 H22A 110.2 . . ?
N22 C22 H22B 110.2 . . ?
C21 C22 H22B 110.2 . . ?
H22A C22 H22B 108.5 . . ?
C22 N22 Co2 109.22(15) . . ?
C22 N22 H22C 109.8 . . ?
Co2 N22 H22C 109.8 . . ?
C22 N22 H22D 109.8 . . ?
Co2 N22 H22D 109.8 . . ?
H22C N22 H22D 108.3 . . ?
C23 N23 Co2 109.69(14) . . ?
C23 N23 H23C 109.7 . . ?
Co2 N23 H23C 109.7 . . ?
C23 N23 H23D 109.7 . . ?
Co2 N23 H23D 109.7 . . ?
H23C N23 H23D 108.2 . . ?
N23 C23 C24 107.08(19) . . ?
N23 C23 H23A 110.3 . . ?
C24 C23 H23A 110.3 . . ?
N23 C23 H23B 110.3 . . ?
C24 C23 H23B 110.3 . . ?
H23A C23 H23B 108.6 . . ?
N24 C24 C23 106.41(18) . . ?
N24 C24 H24A 110.4 . . ?
C23 C24 H24A 110.4 . . ?
N24 C24 H24B 110.4 . . ?
C23 C24 H24B 110.4 . . ?
H24A C24 H24B 108.6 . . ?
C24 N24 Co2 110.66(14) . . ?
C24 N24 H24C 109.5 . . ?
Co2 N24 H24C 109.5 . . ?
C24 N24 H24D 109.5 . . ?
Co2 N24 H24D 109.5 . . ?
H24C N24 H24D 108.1 . . ?
C25 N25 Co2 109.72(15) . . ?
C25 N25 H25C 109.7 . . ?
Co2 N25 H25C 109.7 . . ?
C25 N25 H25D 109.7 . . ?
Co2 N25 H25D 109.7 . . ?
H25C N25 H25D 108.2 . . ?
N25 C25 C26 107.3(2) . . ?
N25 C25 H25A 110.2 . . ?
C26 C25 H25A 110.2 . . ?
N25 C25 H25B 110.2 . . ?
C26 C25 H25B 110.2 . . ?
H25A C25 H25B 108.5 . . ?
N26 C26 C25 107.62(19) . . ?
N26 C26 H26A 110.2 . . ?
C25 C26 H26A 110.2 . . ?
N26 C26 H26B 110.2 . . ?
C25 C26 H26B 110.2 . . ?
H26A C26 H26B 108.5 . . ?
C26 N26 Co2 109.13(16) . . ?
C26 N26 H26C 109.9 . . ?
Co2 N26 H26C 109.9 . . ?
C26 N26 H26D 109.9 . . ?
Co2 N26 H26D 109.9 . . ?
H26C N26 H26D 108.3 . . ?
H011 O01 H012 108.3(13) . . ?
H021 O02 H022 110.5(13) . . ?
H031 O03 H032 110.5(13) . . ?
H041 O04 H042 108.4(12) . . ?
H051 O05 H052 109.6(13) . . ?
H061 O06 H062 109.5(13) . . ?
H071 O07 H072 108.4(13) . . ?
H081 O08 H082 108.2(13) . . ?
H091 O09 H092 108.7(13) . . ?
H10E O10 H10F 108.6(13) . . ?
H11E O11 H11F 110.1(13) . . ?
H12E O12 H12F 109.2(13) . . ?
H13E O13 H13F 111.1(14) . . ?

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
C115 N111 C111 C112 -1.7(4) . . . . ?
Gd1 N111 C111 C112 173.90(19) . . . . ?
C115 N111 C111 C116 -179.5(2) . . . . ?
Gd1 N111 C111 C116 -3.9(3) . . . . ?
N111 C111 C112 C113 0.7(4) . . . . ?
C116 C111 C112 C113 178.3(2) . . . . ?
C111 C112 C113 C114 0.7(4) . . . . ?
C112 C113 C114 C115 -1.0(4) . . . . ?
C111 N111 C115 C114 1.4(3) . . . . ?
Gd1 N111 C115 C114 -174.17(18) . . . . ?
C111 N111 C115 C117 -178.7(2) . . . . ?
Gd1 N111 C115 C117 5.7(3) . . . . ?
C113 C114 C115 N111 0.0(4) . . . . ?
C113 C114 C115 C117 -179.9(2) . . . . ?
N111 C111 C116 O112 -179.7(2) . . . . ?
C112 C111 C116 O112 2.5(4) . . . . ?
N111 C111 C116 O111 2.4(3) . . . . ?
C112 C111 C116 O111 -175.4(2) . . . . ?
N111 C115 C117 O114 166.9(2) . . . . ?
C114 C115 C117 O114 -13.2(4) . . . . ?
N111 C115 C117 O113 -13.6(3) . . . . ?
C114 C115 C117 O113 166.3(2) . . . . ?
O112 C116 O111 Gd1 -177.31(17) . . . . ?
C111 C116 O111 Gd1 0.4(3) . . . . ?
O114 C117 O113 Gd1 -164.26(19) . . . . ?
C115 C117 O113 Gd1 16.2(3) . . . . ?
C125 N121 C121 C122 0.0(3) . . . . ?
Gd1 N121 C121 C122 179.18(18) . . . . ?
C125 N121 C121 C126 179.5(2) . . . . ?
Gd1 N121 C121 C126 -1.3(3) . . . . ?
N121 C121 C122 C123 0.9(4) . . . . ?
C126 C121 C122 C123 -178.5(2) . . . . ?
C121 C122 C123 C124 -0.6(4) . . . . ?
C122 C123 C124 C125 -0.5(4) . . . . ?
C121 N121 C125 C124 -1.2(3) . . . . ?
Gd1 N121 C125 C124 179.58(17) . . . . ?
C121 N121 C125 C127 179.5(2) . . . . ?
Gd1 N121 C125 C127 0.3(3) . . . . ?
C123 C124 C125 N121 1.5(4) . . . . ?
C123 C124 C125 C127 -179.3(2) . . . . ?
N121 C121 C126 O122 179.8(2) . . . . ?
C122 C121 C126 O122 -0.7(4) . . . . ?
N121 C121 C126 O121 -0.6(3) . . . . ?
C122 C121 C126 O121 178.9(2) . . . . ?
N121 C125 C127 O124 178.7(2) . . . . ?
C124 C125 C127 O124 -0.6(3) . . . . ?
N121 C125 C127 O123 -2.4(3) . . . . ?
C124 C125 C127 O123 178.3(2) . . . . ?
O122 C126 O121 Gd1 -178.0(2) . . . . ?
C121 C126 O121 Gd1 2.4(3) . . . . ?
O124 C127 O123 Gd1 -177.48(18) . . . . ?
C125 C127 O123 Gd1 3.7(3) . . . . ?
C135 N131 C131 C132 0.2(3) . . . . ?
Gd1 N131 C131 C132 174.40(19) . . . . ?
C135 N131 C131 C136 179.39(19) . . . . ?
Gd1 N131 C131 C136 -6.4(3) . . . . ?
N131 C131 C132 C133 -0.4(4) . . . . ?
C136 C131 C132 C133 -179.5(2) . . . . ?
C131 C132 C133 C134 0.3(4) . . . . ?
C132 C133 C134 C135 -0.1(4) . . . . ?
C131 N131 C135 C134 0.1(3) . . . . ?
Gd1 N131 C135 C134 -174.13(18) . . . . ?
C131 N131 C135 C137 -179.0(2) . . . . ?
Gd1 N131 C135 C137 6.8(2) . . . . ?
C133 C134 C135 N131 -0.1(4) . . . . ?
C133 C134 C135 C137 178.9(2) . . . . ?
N131 C131 C136 O131 -2.5(3) . . . . ?
C132 C131 C136 O131 176.6(2) . . . . ?
N131 C131 C136 O132 176.9(2) . . . . ?
C132 C131 C136 O132 -4.0(4) . . . . ?
N131 C135 C137 O133 -5.0(3) . . . . ?
C134 C135 C137 O133 176.0(2) . . . . ?
N131 C135 C137 O134 173.09(19) . . . . ?
C134 C135 C137 O134 -6.0(3) . . . . ?
O132 C136 O131 Gd1 -168.18(18) . . . . ?
C131 C136 O131 Gd1 11.2(3) . . . . ?
O134 C137 O133 Gd1 -177.11(16) . . . . ?
C135 C137 O133 Gd1 0.8(3) . . . . ?
C215 N211 C211 C212 3.3(4) . . . . ?
Gd2 N211 C211 C212 179.92(18) . . . . ?
C215 N211 C211 C216 -175.7(2) . . . . ?
Gd2 N211 C211 C216 0.9(3) . . . . ?
N211 C211 C212 C213 -2.1(4) . . . . ?
C216 C211 C212 C213 176.8(2) . . . . ?
C211 C212 C213 C214 -0.5(4) . . . . ?
C212 C213 C214 C215 1.6(4) . . . . ?
C211 N211 C215 C214 -2.1(4) . . . . ?
Gd2 N211 C215 C214 -178.63(19) . . . . ?
C211 N211 C215 C217 177.0(2) . . . . ?
Gd2 N211 C215 C217 0.4(3) . . . . ?
C213 C214 C215 N211 -0.4(4) . . . . ?
C213 C214 C215 C217 -179.4(3) . . . . ?
N211 C211 C216 O212 173.2(2) . . . . ?
C212 C211 C216 O212 -5.8(4) . . . . ?
N211 C211 C216 O211 -7.0(3) . . . . ?
C212 C211 C216 O211 174.0(2) . . . . ?
N211 C215 C217 O214 -177.6(2) . . . . ?
C214 C215 C217 O214 1.4(4) . . . . ?
N211 C215 C217 O213 -0.2(3) . . . . ?
C214 C215 C217 O213 178.8(3) . . . . ?
O212 C216 O211 Gd2 -169.87(18) . . . . ?
C211 C216 O211 Gd2 10.3(3) . . . . ?
O214 C217 O213 Gd2 177.1(2) . . . . ?
C215 C217 O213 Gd2 -0.1(3) . . . . ?
C225 N221 C221 C222 1.6(4) . . . . ?
Gd2 N221 C221 C222 169.99(19) . . . . ?
C225 N221 C221 C226 -177.8(2) . . . . ?
Gd2 N221 C221 C226 -9.4(3) . . . . ?
N221 C221 C222 C223 -0.8(4) . . . . ?
C226 C221 C222 C223 178.5(3) . . . . ?
C221 C222 C223 C224 -0.3(5) . . . . ?
C222 C223 C224 C225 0.6(5) . . . . ?
C221 N221 C225 C224 -1.3(4) . . . . ?
Gd2 N221 C225 C224 -169.8(2) . . . . ?
C221 N221 C225 C227 175.6(2) . . . . ?
Gd2 N221 C225 C227 7.1(3) . . . . ?
C223 C224 C225 N221 0.2(4) . . . . ?
C223 C224 C225 C227 -176.4(3) . . . . ?
N221 C221 C226 O222 174.3(2) . . . . ?
C222 C221 C226 O222 -5.1(4) . . . . ?
N221 C221 C226 O221 -6.7(3) . . . . ?
C222 C221 C226 O221 173.9(2) . . . . ?
N221 C225 C227 O224 -177.2(3) . . . . ?
C224 C225 C227 O224 -0.5(4) . . . . ?
N221 C225 C227 O223 -0.4(3) . . . . ?
C224 C225 C227 O223 176.3(3) . . . . ?
O222 C226 O221 Gd2 -160.1(2) . . . . ?
C221 C226 O221 Gd2 21.0(3) . . . . ?
O224 C227 O223 Gd2 169.7(2) . . . . ?
C225 C227 O223 Gd2 -7.0(3) . . . . ?
C235 N231 C231 C232 -0.3(4) . . . . ?
Gd2 N231 C231 C232 -173.4(2) . . . . ?
C235 N231 C231 C236 -179.6(2) . . . . ?
Gd2 N231 C231 C236 7.3(3) . . . . ?
N231 C231 C232 C233 0.1(5) . . . . ?
C236 C231 C232 C233 179.3(3) . . . . ?
C231 C232 C233 C234 -0.2(5) . . . . ?
C232 C233 C234 C235 0.5(5) . . . . ?
C231 N231 C235 C234 0.6(4) . . . . ?
Gd2 N231 C235 C234 173.8(2) . . . . ?
C231 N231 C235 C237 178.6(2) . . . . ?
Gd2 N231 C235 C237 -8.3(3) . . . . ?
C233 C234 C235 N231 -0.8(4) . . . . ?
C233 C234 C235 C237 -178.5(3) . . . . ?
N231 C231 C236 O232 -175.6(2) . . . . ?
C232 C231 C236 O232 5.2(4) . . . . ?
N231 C231 C236 O231 4.9(3) . . . . ?
C232 C231 C236 O231 -174.4(3) . . . . ?
N231 C235 C237 O234 -167.6(2) . . . . ?
C234 C235 C237 O234 10.3(4) . . . . ?
N231 C235 C237 O233 9.7(3) . . . . ?
C234 C235 C237 O233 -172.4(2) . . . . ?
O232 C236 O231 Gd2 164.7(2) . . . . ?
C231 C236 O231 Gd2 -15.7(3) . . . . ?
O234 C237 O233 Gd2 170.26(19) . . . . ?
C235 C237 O233 Gd2 -6.8(3) . . . . ?
Co1 N11 C11 C12 28.1(2) . . . . ?
N11 C11 C12 N12 -47.3(2) . . . . ?
C11 C12 N12 Co1 45.5(2) . . . . ?
Co1 N13 C13 C14 -39.8(2) . . . . ?
N13 C13 C14 N14 48.1(3) . . . . ?
C13 C14 N14 Co1 -34.5(2) . . . . ?
Co1 N15 C15 C16 29.8(2) . . . . ?
N15 C15 C16 N16 -46.8(3) . . . . ?
C15 C16 N16 Co1 43.0(2) . . . . ?
Co2 N21 C21 C22 -39.4(2) . . . . ?
N21 C21 C22 N22 49.7(3) . . . . ?
C21 C22 N22 Co2 -36.9(2) . . . . ?
Co2 N23 C23 C24 -39.5(2) . . . . ?
N23 C23 C24 N24 49.7(2) . . . . ?
C23 C24 N24 Co2 -37.8(2) . . . . ?
Co2 N25 C25 C26 38.8(2) . . . . ?
N25 C25 C26 N26 -49.4(2) . . . . ?
C25 C26 N26 Co2 37.3(2) . . . . ?

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
N11 H11C O134 0.91 2.25 2.964(3) 134.5 .
N11 H11C O234 0.91 2.28 3.016(3) 137.1 2_646
N11 H11D O213 0.91 2.34 3.211(3) 159.8 2_646
N11 H11D O233 0.91 2.56 3.178(3) 125.8 2_646
N12 H12C O07 0.91 2.13 2.983(3) 155.7 2_656
N12 H12D O112 0.91 1.98 2.825(3) 153.1 2_656
N13 H13C O07 0.91 2.28 3.013(3) 137.3 2_656
N13 H13D O223 0.91 2.26 3.150(3) 167.2 2_646
N13 H13D O224 0.91 2.58 3.316(3) 138.4 2_646
N14 H14C O09 0.91 2.18 2.948(3) 141.0 2_656
N14 H14D O112 0.91 2.00 2.885(3) 165.3 2_656
N15 H15C O224 0.91 2.55 3.207(3) 129.9 2_646
N15 H15C O09 0.91 2.35 3.066(3) 135.3 2_656
N15 H15D O233 0.91 2.17 3.055(3) 164.7 2_646
N16 H16C O134 0.91 1.93 2.831(3) 173.4 .
N16 H16D O222 0.91 2.34 3.048(3) 134.1 .
N21 H21C O13 0.91 2.39 3.269(4) 161.9 2_655
N21 H21D O124 0.91 2.19 3.088(3) 170.3 .
N22 H22C O04 0.91 2.22 3.023(3) 146.7 .
N22 H22D O221 0.91 2.23 3.125(3) 167.2 .
N23 H23C O02 0.91 2.00 2.783(3) 143.6 .
N23 H23D O01 0.91 2.04 2.858(3) 148.7 2_655
N24 H24C O212 0.91 2.14 2.863(3) 135.7 .
N24 H24D O211 0.91 2.65 3.188(3) 118.3 .
N24 H24D O08 0.91 2.08 2.857(3) 142.1 2_756
N25 H25C O132 0.91 2.02 2.898(3) 161.2 2_655
N25 H25D O10 0.91 2.23 3.082(4) 156.4 2_655
N26 H26C O11 0.91 2.34 3.150(3) 148.0 .
N26 H26D O211 0.91 2.09 2.971(3) 162.6 .
O01 H011 O05 0.853(5) 1.992(8) 2.838(3) 172(4) .
O01 H012 O224 0.851(5) 1.884(13) 2.707(3) 162(4) 1_545
O02 H021 O113 0.848(5) 1.889(9) 2.713(3) 164(3) .
O02 H022 O06 0.847(5) 1.940(6) 2.785(3) 176(3) 1_655
O03 H031 O04 0.840(5) 1.914(10) 2.716(3) 159(2) 1_455
O03 H032 O134 0.848(5) 1.979(9) 2.817(3) 169(4) .
O04 H041 O114 0.852(5) 1.919(9) 2.754(3) 166(3) .
O04 H042 O232 0.853(5) 1.957(11) 2.755(3) 155(2) .
O05 H051 O122 0.848(5) 1.902(8) 2.743(3) 171(4) 1_455
O05 H052 O132 0.849(5) 1.923(13) 2.742(3) 162(4) .
O06 H061 O03 0.849(5) 1.915(6) 2.760(3) 174(3) .
O06 H062 O12 0.849(5) 1.830(12) 2.643(3) 160(3) .
O07 H071 O214 0.851(5) 2.093(16) 2.899(3) 158(4) 1_545
O07 H072 O122 0.848(5) 1.945(7) 2.788(3) 172(3) .
O08 H081 O231 0.852(5) 2.03(2) 2.788(3) 147(4) 2_746
O08 H081 O232 0.852(5) 2.636(16) 3.421(3) 154(3) 2_746
O08 H082 O11 0.851(5) 2.289(8) 3.131(4) 170(3) 2_646
O09 H091 O05 0.852(5) 1.963(10) 2.806(3) 170(4) .
O09 H092 O214 0.850(5) 1.939(10) 2.778(3) 169(4) 1_445
O10 H10E O124 0.850(5) 2.015(6) 2.862(3) 174(4) 2_645
O10 H10F O223 0.849(5) 2.450(13) 3.275(3) 164(3) 1_545
O10 H10F O224 0.849(5) 2.53(3) 3.118(4) 127(3) 1_545
O11 H11E O13 0.849(5) 2.098(17) 2.903(4) 158(4) 2_655
O11 H11F O03 0.848(5) 1.964(12) 2.789(3) 164(3) .
O12 H12E O123 0.850(5) 1.952(11) 2.790(3) 168(4) .
O12 H12E O124 0.850(5) 2.65(3) 3.313(3) 136(4) .
O12 H12F O212 0.851(5) 1.939(17) 2.751(3) 159(4) 2_645
O13 H13E O06 0.846(5) 2.035(19) 2.747(3) 141(3) 2_645
O13 H13F O10 0.849(5) 2.101(9) 2.943(4) 171(4) .

_refine_diff_density_max         1.604
_refine_diff_density_min         -0.978
_refine_diff_density_rms         0.095

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_dgdco
_database_code_depnum_ccdc_archive 'CCDC 777297'
_audit_update_record             
;
2017-03-15 deposited with the CCDC.
2017-03-29 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            '[Gd(dipic)3] [Co(sar)(NO2)2] * 12(H2O)'
_chemical_melting_point          ?
_chemical_formula_moiety         'C14 H30 Co N8 O4, C21 H9 Gd N3 O12, 12(H2 O)'
_chemical_formula_sum            'C35 H63 Co Gd N11 O28'
_chemical_formula_weight         1302.14

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'
Co Co 0.3494 0.9721 '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'

_space_group_crystal_system      trigonal
_space_group_IT_number           154
_space_group_name_H-M_alt        'P 32 2 1'
_space_group_name_Hall           'P 32 2"'

_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'
'-y, x-y, z+2/3'
'-x+y, -x, z+1/3'
'y, x, -z'
'x-y, -y, -z+1/3'
'-x, -x+y, -z+2/3'

_cell_length_a                   10.6445(6)
_cell_length_b                   10.6445(6)
_cell_length_c                   36.732(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     3604.3(5)
_cell_formula_units_Z            3
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3854
_cell_measurement_theta_min      2.4
_cell_measurement_theta_max      24.5

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.800
_exptl_crystal_F_000             1995
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.080
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    1.821
_shelx_estimated_absorpt_T_min   0.868
_shelx_estimated_absorpt_T_max   0.931
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.66
_exptl_absorpt_correction_T_max  0.82
_exptl_absorpt_process_details   
'SADABS - Bruker area detector absorption corrections'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker AXS CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            35559
_diffrn_reflns_av_unetI/netI     0.1060
_diffrn_reflns_av_R_equivalents  0.0981
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -48
_diffrn_reflns_limit_l_max       48
_diffrn_reflns_theta_min         2.209
_diffrn_reflns_theta_max         29.301
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.968
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.968
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.952
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             6286
_reflns_number_gt                4437
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.715
_reflns_Friedel_fraction_max     0.932
_reflns_Friedel_fraction_full    1.000

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL, v. 5.1'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0240P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 1459 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.008(7)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         6286
_refine_ls_number_parameters     404
_refine_ls_number_restraints     29
_refine_ls_R_factor_all          0.0828
_refine_ls_R_factor_gt           0.0458
_refine_ls_wR_factor_ref         0.0776
_refine_ls_wR_factor_gt          0.0718
_refine_ls_goodness_of_fit_ref   1.001
_refine_ls_restrained_S_all      1.005
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
Gd Gd 1.0000 0.44183(4) 0.3333 0.02333(11) Uani 1 2 d S T P . .
N11 N 0.7608(5) 0.4403(6) 0.33100(14) 0.0213(12) Uani 1 1 d . . . . .
C11 C 0.6659(7) 0.3658(7) 0.30525(18) 0.0274(17) Uani 1 1 d . . . . .
C12 C 0.5354(7) 0.3669(8) 0.3024(2) 0.0342(19) Uani 1 1 d . . . . .
H12 H 0.4650 0.3089 0.2847 0.041 Uiso 1 1 calc R U . . .
C13 C 0.5110(11) 0.4531(8) 0.32567(18) 0.0397(19) Uani 1 1 d . . . . .
H13 H 0.4257 0.4600 0.3235 0.048 Uiso 1 1 calc R U . . .
C14 C 0.6120(8) 0.5296(8) 0.35227(19) 0.0321(17) Uani 1 1 d . . . . .
H14 H 0.5960 0.5876 0.3692 0.039 Uiso 1 1 calc R U . . .
C15 C 0.7366(7) 0.5206(7) 0.35388(17) 0.0236(15) Uani 1 1 d . . . . .
C16 C 0.7061(8) 0.2770(9) 0.2813(2) 0.035(2) Uani 1 1 d . . . . .
C17 C 0.8495(10) 0.5949(9) 0.38218(17) 0.0289(15) Uani 1 1 d . . . . .
O11 O 0.8267(5) 0.2852(6) 0.28813(12) 0.0344(11) Uani 1 1 d . . . . .
O12 O 0.6183(5) 0.1982(6) 0.25692(13) 0.0482(16) Uani 1 1 d . . . . .
O13 O 0.9684(5) 0.5906(5) 0.37858(12) 0.0289(11) Uani 1 1 d . . . . .
O14 O 0.8289(6) 0.6632(6) 0.40723(13) 0.0489(16) Uani 1 1 d . . . . .
N21 N 1.0000 0.2036(9) 0.3333 0.044(3) Uani 1 2 d S T P . .
C21 C 1.0802(8) 0.1805(9) 0.3088(2) 0.047(2) Uani 1 1 d . . . . .
C22 C 1.0789(9) 0.0495(9) 0.3083(3) 0.061(3) Uani 1 1 d . . . . .
H22 H 1.1331 0.0319 0.2906 0.073 Uiso 1 1 calc R U . . .
C23 C 1.0000 -0.0527(15) 0.3333 0.070(5) Uani 1 2 d S T P . .
H23 H 1.0000 -0.1420 0.3333 0.083 Uiso 1 2 calc R U P . .
C26 C 1.1606(11) 0.3035(13) 0.2824(2) 0.043(2) Uani 1 1 d . U . . .
O21 O 1.1518(6) 0.4171(6) 0.28712(13) 0.0349(12) Uani 1 1 d . . . . .
O22 O 1.2273(6) 0.2862(6) 0.25655(15) 0.0598(19) Uani 1 1 d . . . . .
Co Co 0.27603(11) 0.27603(11) 0.5000 0.0264(3) Uani 1 2 d S T P . .
N0 N 0.3993(14) 0.1835(15) 0.3934(4) 0.049(5) Uani 0.5 1 d D . P A -1
O1 O 0.5199(11) 0.2076(13) 0.3874(3) 0.045(3) Uani 0.5 1 d D . P A -1
O2 O 0.3030(17) 0.122(2) 0.3712(4) 0.066(5) Uani 0.5 1 d D . P A -1
C1 C 0.3611(15) 0.2156(19) 0.4304(4) 0.022(4) Uani 0.5 1 d D . P A -1
C2A C 0.4955(18) 0.357(2) 0.4446(5) 0.036(5) Uani 0.5 1 d . . P A -1
H2AA H 0.5839 0.3492 0.4417 0.043 Uiso 0.5 1 calc R U P A -1
H2AB H 0.5080 0.4409 0.4303 0.043 Uiso 0.5 1 calc R U P A -1
N3A N 0.475(3) 0.379(2) 0.4834(6) 0.034(5) Uani 0.5 1 d . . P A -1
H3A H 0.5261 0.3472 0.4969 0.040 Uiso 0.5 1 calc R U P A -1
C4A C 0.540(3) 0.539(3) 0.4902(4) 0.039(6) Uani 0.5 1 d . . P A -1
H4AA H 0.6472 0.5867 0.4897 0.047 Uiso 0.5 1 calc R U P A -1
H4AB H 0.5089 0.5819 0.4709 0.047 Uiso 0.5 1 calc R U P A -1
C4A' C 0.4932(18) 0.5615(18) 0.5251(5) 0.032(4) Uani 0.5 1 d . . P A -1
H4AD H 0.5210 0.6647 0.5280 0.038 Uiso 0.5 1 calc R U P A -1
H4AC H 0.5395 0.5358 0.5449 0.038 Uiso 0.5 1 calc R U P A -1
N3A' N 0.329(2) 0.466(3) 0.5271(6) 0.032(5) Uani 0.5 1 d . . P A -1
H3A' H 0.2895 0.5109 0.5143 0.039 Uiso 0.5 1 calc R U P A -1
C2A' C 0.281(2) 0.456(2) 0.5656(5) 0.037(5) Uani 0.5 1 d . U P A -1
H2AC H 0.2528 0.5299 0.5703 0.044 Uiso 0.5 1 calc R U P A -1
H2AD H 0.3612 0.4735 0.5822 0.044 Uiso 0.5 1 calc R U P A -1
C1' C 0.1494(19) 0.302(2) 0.5726(4) 0.034(4) Uani 0.5 1 d D . P A -1
N0' N 0.0875(13) 0.315(2) 0.6099(4) 0.061(7) Uani 0.5 1 d D . P A -1
O1' O -0.0346(18) 0.222(3) 0.6165(7) 0.036(8) Uiso 0.25 1 d D . P A -1
O2' O 0.171(2) 0.420(2) 0.6281(6) 0.042(8) Uiso 0.25 1 d D . P A -1
O1" O -0.0440(18) 0.251(4) 0.6129(11) 0.102(19) Uiso 0.25 1 d D . P B 2
O2" O 0.166(3) 0.360(4) 0.6358(7) 0.036(8) Uiso 0.25 1 d D . P C 2
C2B C 0.2933(12) 0.0631(10) 0.4550(2) 0.073(4) Uani 1 1 d . . . . .
H2BA H 0.2288 -0.0217 0.4398 0.088 Uiso 1 1 calc R U . A .
H2BB H 0.3730 0.0494 0.4643 0.088 Uiso 1 1 calc R U . . .
N3B N 0.2110(7) 0.0763(6) 0.48562(15) 0.0388(16) Uani 1 1 d . . . . .
H3B H 0.1174 0.0373 0.4781 0.047 Uiso 1 1 calc R U . . .
C4B C 0.2096(10) -0.0084(8) 0.5179(2) 0.047(2) Uani 1 1 d . . . . .
H4BA H 0.1152 -0.0488 0.5306 0.056 Uiso 1 1 calc R U . . .
H4BB H 0.2227 -0.0901 0.5101 0.056 Uiso 1 1 calc R U . . .
C2C C 0.2150(10) 0.2249(10) 0.42355(17) 0.0479(19) Uani 1 1 d . . . . .
H2CA H 0.2163 0.2663 0.3993 0.057 Uiso 1 1 calc R U . A .
H2CB H 0.1267 0.1283 0.4257 0.057 Uiso 1 1 calc R U . . .
N3C N 0.2227(6) 0.3216(6) 0.45276(15) 0.0314(14) Uani 1 1 d . . . . .
H3C H 0.2936 0.4127 0.4466 0.038 Uiso 1 1 calc R U . . .
C4C C 0.0859(7) 0.3266(9) 0.45742(15) 0.0322(15) Uani 1 1 d . . . . .
H4CA H 0.1078 0.4214 0.4677 0.039 Uiso 1 1 calc R U . . .
H4CB H 0.0375 0.3139 0.4336 0.039 Uiso 1 1 calc R U . . .
O01 O -0.1892(7) 0.3698(8) 0.44815(16) 0.086(2) Uani 1 1 d D . . . .
O02 O 0.153(2) 0.7280(17) 0.4374(4) 0.057(2) Uiso 0.425(13) 1 d . . P D 1
O03 O 0.3620(14) 0.7029(12) 0.4760(3) 0.073(3) Uiso 0.662(14) 1 d . . P E 1
O04 O 0.9262(9) 0.8631(8) 0.4621(2) 0.142(4) Uani 1 1 d D . . . .
O05 O 0.059(2) 0.590(2) 0.5267(5) 0.223(11) Uiso 0.70(2) 1 d . . P F 1
O06 O 0.630(2) 0.856(3) 0.4588(6) 0.164(10) Uiso 0.58(3) 1 d . . P G 1
O02' O 0.0788(14) 0.6727(14) 0.4492(3) 0.057(2) Uiso 0.575(13) 1 d . . P D 2
O03' O 0.286(3) 0.682(2) 0.4905(6) 0.073(3) Uiso 0.338(14) 1 d . . P E 2
O05' O -0.042(4) 0.561(3) 0.4970(7) 0.16(2) Uiso 0.30(2) 1 d D . P F 2
O06' O 0.6709(16) 0.794(2) 0.4421(5) 0.107(9) Uiso 0.42(3) 1 d D . P G 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
Gd O11 2.421(5) 6_765 ?
Gd O11 2.421(5) . ?
Gd O13 2.433(4) 6_765 ?
Gd O13 2.433(4) . ?
Gd O21 2.447(5) 6_765 ?
Gd O21 2.447(5) . ?
Gd N21 2.535(9) . ?
Gd N11 2.540(5) 6_765 ?
Gd N11 2.540(5) . ?
N11 C15 1.312(8) . ?
N11 C11 1.320(8) . ?
C11 C12 1.399(9) . ?
C11 C16 1.503(10) . ?
C12 C13 1.371(10) . ?
C12 H12 0.9500 . ?
C13 C14 1.378(10) . ?
C13 H13 0.9500 . ?
C14 C15 1.378(9) . ?
C14 H14 0.9500 . ?
C15 C17 1.483(10) . ?
C16 O12 1.262(8) . ?
C16 O11 1.268(8) . ?
C17 O14 1.258(7) . ?
C17 O13 1.295(8) . ?
N21 C21 1.347(8) . ?
N21 C21 1.347(8) 6_765 ?
C21 C22 1.387(11) . ?
C21 C26 1.504(13) . ?
C22 C23 1.348(11) . ?
C22 H22 0.9500 . ?
C23 C22 1.348(11) 6_765 ?
C23 H23 0.9500 . ?
C26 O22 1.254(9) . ?
C26 O21 1.271(9) . ?
Co N3A 1.94(3) . ?
Co N3B 1.951(6) 4_556 ?
Co N3B 1.951(6) . ?
Co N3C 1.961(5) 4_556 ?
Co N3C 1.961(5) . ?
Co N3A' 2.06(2) . ?
N0 O1 1.196(12) . ?
N0 O2 1.214(9) . ?
N0 C1 1.506(19) . ?
C1 C2A 1.56(2) . ?
C1 C2C 1.627(16) . ?
C1 C2B 1.674(18) . ?
C2A N3A 1.48(3) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
N3A C4A 1.51(3) . ?
N3A H3A 0.9100 . ?
C4A C4A' 1.44(2) . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C4A' N3A' 1.53(2) . ?
C4A' H4AD 0.9900 . ?
C4A' H4AC 0.9900 . ?
N3A' C2A' 1.49(2) . ?
N3A' H3A' 0.9100 . ?
C2A' C1' 1.55(2) . ?
C2A' H2AC 0.9900 . ?
C2A' H2AD 0.9900 . ?
C1' N0' 1.556(17) . ?
N0' O1' 1.200(13) . ?
N0' O2' 1.220(12) . ?
C2B N3B 1.475(9) . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
N3B C4B 1.484(8) . ?
N3B H3B 0.9100 . ?
C4B C4C 1.460(10) 4_556 ?
C4B H4BA 0.9900 . ?
C4B H4BB 0.9900 . ?
C2C N3C 1.460(8) . ?
C2C H2CA 0.9900 . ?
C2C H2CB 0.9900 . ?
N3C C4C 1.493(8) . ?
N3C H3C 0.9100 . ?
C4C C4B 1.460(10) 4_556 ?
C4C H4CA 0.9900 . ?
C4C H4CB 0.9900 . ?

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
O11 Gd O11 144.2(2) 6_765 . ?
O11 Gd O13 127.66(15) 6_765 6_765 ?
O11 Gd O13 80.35(16) . 6_765 ?
O11 Gd O13 80.35(16) 6_765 . ?
O11 Gd O13 127.66(15) . . ?
O13 Gd O13 87.8(2) 6_765 . ?
O11 Gd O21 76.53(15) 6_765 6_765 ?
O11 Gd O21 87.91(16) . 6_765 ?
O13 Gd O21 149.06(15) 6_765 6_765 ?
O13 Gd O21 76.87(16) . 6_765 ?
O11 Gd O21 87.91(16) 6_765 . ?
O11 Gd O21 76.53(15) . . ?
O13 Gd O21 76.87(16) 6_765 . ?
O13 Gd O21 149.07(15) . . ?
O21 Gd O21 128.1(2) 6_765 . ?
O11 Gd N21 72.07(12) 6_765 . ?
O11 Gd N21 72.08(12) . . ?
O13 Gd N21 136.08(10) 6_765 . ?
O13 Gd N21 136.08(10) . . ?
O21 Gd N21 64.05(12) 6_765 . ?
O21 Gd N21 64.05(12) . . ?
O11 Gd N11 63.66(16) 6_765 6_765 ?
O11 Gd N11 138.44(17) . 6_765 ?
O13 Gd N11 64.05(16) 6_765 6_765 ?
O13 Gd N11 74.01(16) . 6_765 ?
O21 Gd N11 133.62(17) 6_765 6_765 ?
O21 Gd N11 75.13(16) . 6_765 ?
N21 Gd N11 119.67(12) . 6_765 ?
O11 Gd N11 138.44(17) 6_765 . ?
O11 Gd N11 63.66(16) . . ?
O13 Gd N11 74.01(16) 6_765 . ?
O13 Gd N11 64.05(16) . . ?
O21 Gd N11 75.13(16) 6_765 . ?
O21 Gd N11 133.62(17) . . ?
N21 Gd N11 119.67(12) . . ?
N11 Gd N11 120.7(2) 6_765 . ?
C15 N11 C11 120.6(6) . . ?
C15 N11 Gd 119.8(4) . . ?
C11 N11 Gd 119.5(4) . . ?
N11 C11 C12 120.9(7) . . ?
N11 C11 C16 115.1(6) . . ?
C12 C11 C16 123.9(7) . . ?
C13 C12 C11 118.7(8) . . ?
C13 C12 H12 120.6 . . ?
C11 C12 H12 120.6 . . ?
C12 C13 C14 119.0(9) . . ?
C12 C13 H13 120.5 . . ?
C14 C13 H13 120.5 . . ?
C13 C14 C15 118.9(7) . . ?
C13 C14 H14 120.6 . . ?
C15 C14 H14 120.6 . . ?
N11 C15 C14 121.8(6) . . ?
N11 C15 C17 115.2(6) . . ?
C14 C15 C17 123.0(6) . . ?
O12 C16 O11 125.1(8) . . ?
O12 C16 C11 119.0(7) . . ?
O11 C16 C11 115.9(6) . . ?
O14 C17 O13 123.4(8) . . ?
O14 C17 C15 119.5(7) . . ?
O13 C17 C15 117.1(6) . . ?
C16 O11 Gd 125.5(5) . . ?
C17 O13 Gd 123.2(4) . . ?
C21 N21 C21 120.0(11) . 6_765 ?
C21 N21 Gd 120.0(5) . . ?
C21 N21 Gd 120.0(5) 6_765 . ?
N21 C21 C22 120.2(10) . . ?
N21 C21 C26 114.1(7) . . ?
C22 C21 C26 125.7(8) . . ?
C23 C22 C21 119.5(11) . . ?
C23 C22 H22 120.2 . . ?
C21 C22 H22 120.2 . . ?
C22 C23 C22 120.6(14) 6_765 . ?
C22 C23 H23 119.7 6_765 . ?
C22 C23 H23 119.7 . . ?
O22 C26 O21 124.0(10) . . ?
O22 C26 C21 118.5(9) . . ?
O21 C26 C21 117.5(8) . . ?
C26 O21 Gd 124.3(6) . . ?
N3A Co N3B 167.9(6) . 4_556 ?
N3A Co N3B 102.8(5) . . ?
N3B Co N3B 87.5(4) 4_556 . ?
N3A Co N3C 94.6(7) . 4_556 ?
N3B Co N3C 92.4(2) 4_556 4_556 ?
N3B Co N3C 85.9(2) . 4_556 ?
N3A Co N3C 87.3(7) . . ?
N3B Co N3C 85.9(2) 4_556 . ?
N3B Co N3C 92.4(2) . . ?
N3C Co N3C 177.6(3) 4_556 . ?
N3A Co N3A' 85.1(7) . . ?
N3B Co N3A' 86.0(5) 4_556 . ?
N3B Co N3A' 166.5(6) . . ?
N3C Co N3A' 82.5(7) 4_556 . ?
N3C Co N3A' 99.0(7) . . ?
O1 N0 O2 121.2(14) . . ?
O1 N0 C1 119.9(9) . . ?
O2 N0 C1 118.6(10) . . ?
N0 C1 C2A 107.5(12) . . ?
N0 C1 C2C 104.5(9) . . ?
C2A C1 C2C 115.9(12) . . ?
N0 C1 C2B 107.6(11) . . ?
C2A C1 C2B 119.7(12) . . ?
C2C C1 C2B 100.4(9) . . ?
N3A C2A C1 109.9(15) . . ?
N3A C2A H2AA 109.7 . . ?
C1 C2A H2AA 109.7 . . ?
N3A C2A H2AB 109.7 . . ?
C1 C2A H2AB 109.7 . . ?
H2AA C2A H2AB 108.2 . . ?
C2A N3A C4A 108.5(17) . . ?
C2A N3A Co 114.7(14) . . ?
C4A N3A Co 109.7(16) . . ?
C2A N3A H3A 107.9 . . ?
C4A N3A H3A 107.9 . . ?
Co N3A H3A 107.9 . . ?
C4A' C4A N3A 109.7(16) . . ?
C4A' C4A H4AA 109.7 . . ?
N3A C4A H4AA 109.7 . . ?
C4A' C4A H4AB 109.7 . . ?
N3A C4A H4AB 109.7 . . ?
H4AA C4A H4AB 108.2 . . ?
C4A C4A' N3A' 107.9(16) . . ?
C4A C4A' H4AD 110.1 . . ?
N3A' C4A' H4AD 110.1 . . ?
C4A C4A' H4AC 110.1 . . ?
N3A' C4A' H4AC 110.1 . . ?
H4AD C4A' H4AC 108.4 . . ?
C2A' N3A' C4A' 109.4(17) . . ?
C2A' N3A' Co 118.2(15) . . ?
C4A' N3A' Co 106.9(12) . . ?
C2A' N3A' H3A' 107.3 . . ?
C4A' N3A' H3A' 107.3 . . ?
Co N3A' H3A' 107.3 . . ?
N3A' C2A' C1' 109.3(16) . . ?
N3A' C2A' H2AC 109.8 . . ?
C1' C2A' H2AC 109.8 . . ?
N3A' C2A' H2AD 109.8 . . ?
C1' C2A' H2AD 109.8 . . ?
H2AC C2A' H2AD 108.3 . . ?
C2A' C1' N0' 104.7(12) . . ?
O1' N0' O2' 130(2) . . ?
O1' N0' C1' 115.9(12) . . ?
O2' N0' C1' 114.5(13) . . ?
N3B C2B C1 108.0(7) . . ?
N3B C2B H2BA 110.1 . . ?
C1 C2B H2BA 110.1 . . ?
N3B C2B H2BB 110.1 . . ?
C1 C2B H2BB 110.1 . . ?
H2BA C2B H2BB 108.4 . . ?
C2B N3B C4B 112.2(6) . . ?
C2B N3B Co 114.0(5) . . ?
C4B N3B Co 109.6(4) . . ?
C2B N3B H3B 106.9 . . ?
C4B N3B H3B 106.9 . . ?
Co N3B H3B 106.9 . . ?
C4C C4B N3B 109.4(6) 4_556 . ?
C4C C4B H4BA 109.8 4_556 . ?
N3B C4B H4BA 109.8 . . ?
C4C C4B H4BB 109.8 4_556 . ?
N3B C4B H4BB 109.8 . . ?
H4BA C4B H4BB 108.2 . . ?
N3C C2C C1 102.2(7) . . ?
N3C C2C H2CA 111.3 . . ?
C1 C2C H2CA 111.3 . . ?
N3C C2C H2CB 111.3 . . ?
C1 C2C H2CB 111.3 . . ?
H2CA C2C H2CB 109.2 . . ?
C2C N3C C4C 113.4(6) . . ?
C2C N3C Co 113.4(4) . . ?
C4C N3C Co 108.4(4) . . ?
C2C N3C H3C 107.1 . . ?
C4C N3C H3C 107.1 . . ?
Co N3C H3C 107.1 . . ?
C4B C4C N3C 107.9(6) 4_556 . ?
C4B C4C H4CA 110.1 4_556 . ?
N3C C4C H4CA 110.1 . . ?
C4B C4C H4CB 110.1 4_556 . ?
N3C C4C H4CB 110.1 . . ?
H4CA C4C H4CB 108.4 . . ?

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
C15 N11 C11 C12 -2.0(10) . . . . ?
Gd N11 C11 C12 -177.7(5) . . . . ?
C15 N11 C11 C16 -179.2(6) . . . . ?
Gd N11 C11 C16 5.1(7) . . . . ?
N11 C11 C12 C13 3.5(11) . . . . ?
C16 C11 C12 C13 -179.5(7) . . . . ?
C11 C12 C13 C14 -3.4(10) . . . . ?
C12 C13 C14 C15 2.1(10) . . . . ?
C11 N11 C15 C14 0.6(10) . . . . ?
Gd N11 C15 C14 176.2(5) . . . . ?
C11 N11 C15 C17 178.1(6) . . . . ?
Gd N11 C15 C17 -6.2(7) . . . . ?
C13 C14 C15 N11 -0.6(10) . . . . ?
C13 C14 C15 C17 -177.9(6) . . . . ?
N11 C11 C16 O12 177.2(7) . . . . ?
C12 C11 C16 O12 0.1(11) . . . . ?
N11 C11 C16 O11 -0.9(10) . . . . ?
C12 C11 C16 O11 -178.0(7) . . . . ?
N11 C15 C17 O14 -173.5(6) . . . . ?
C14 C15 C17 O14 4.0(11) . . . . ?
N11 C15 C17 O13 9.5(9) . . . . ?
C14 C15 C17 O13 -173.0(7) . . . . ?
O12 C16 O11 Gd 177.8(6) . . . . ?
C11 C16 O11 Gd -4.3(10) . . . . ?
O14 C17 O13 Gd 174.5(5) . . . . ?
C15 C17 O13 Gd -8.6(9) . . . . ?
C21 N21 C21 C22 0.9(5) 6_765 . . . ?
Gd N21 C21 C22 -179.1(5) . . . . ?
C21 N21 C21 C26 178.3(7) 6_765 . . . ?
Gd N21 C21 C26 -1.7(7) . . . . ?
N21 C21 C22 C23 -1.9(11) . . . . ?
C26 C21 C22 C23 -178.9(7) . . . . ?
C21 C22 C23 C22 0.9(5) . . . 6_765 ?
N21 C21 C26 O22 -173.5(6) . . . . ?
C22 C21 C26 O22 3.7(12) . . . . ?
N21 C21 C26 O21 3.9(11) . . . . ?
C22 C21 C26 O21 -178.9(8) . . . . ?
O22 C26 O21 Gd 172.8(5) . . . . ?
C21 C26 O21 Gd -4.5(11) . . . . ?
O1 N0 C1 C2A 37(2) . . . . ?
O2 N0 C1 C2A -149.9(19) . . . . ?
O1 N0 C1 C2C 160.3(14) . . . . ?
O2 N0 C1 C2C -26(2) . . . . ?
O1 N0 C1 C2B -93.5(15) . . . . ?
O2 N0 C1 C2B 80(2) . . . . ?
N0 C1 C2A N3A -169.3(15) . . . . ?
C2C C1 C2A N3A 74.3(18) . . . . ?
C2B C1 C2A N3A -46.3(19) . . . . ?
C1 C2A N3A C4A -144(2) . . . . ?
C1 C2A N3A Co -21(2) . . . . ?
C2A N3A C4A C4A' 167(2) . . . . ?
Co N3A C4A C4A' 41(3) . . . . ?
N3A C4A C4A' N3A' -50(2) . . . . ?
C4A C4A' N3A' C2A' 165(2) . . . . ?
C4A C4A' N3A' Co 36(2) . . . . ?
C4A' N3A' C2A' C1' -145.3(17) . . . . ?
Co N3A' C2A' C1' -23(2) . . . . ?
N3A' C2A' C1' N0' -167.6(15) . . . . ?
C2A' C1' N0' O1' 162(2) . . . . ?
C2A' C1' N0' O2' -18(3) . . . . ?
N0 C1 C2B N3B -161.0(8) . . . . ?
C2A C1 C2B N3B 76.1(14) . . . . ?
C2C C1 C2B N3B -52.0(10) . . . . ?
C1 C2B N3B C4B -151.3(8) . . . . ?
C1 C2B N3B Co -26.0(9) . . . . ?
C2B N3B C4B C4C 94.6(8) . . . 4_556 ?
Co N3B C4B C4C -33.0(8) . . . 4_556 ?
N0 C1 C2C N3C -153.0(10) . . . . ?
C2A C1 C2C N3C -35.0(14) . . . . ?
C2B C1 C2C N3C 95.5(9) . . . . ?
C1 C2C N3C C4C -168.7(8) . . . . ?
C1 C2C N3C Co -44.6(9) . . . . ?
C2C N3C C4C C4B 87.4(7) . . . 4_556 ?
Co N3C C4C C4B -39.4(7) . . . 4_556 ?

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
N3A H3A O03 0.91 2.06 2.92(2) 156.9 4_556
N3A' H3A' O03' 0.91 2.04 2.89(2) 156.1 .
N3B H3B O04 0.91 2.04 2.864(10) 150.5 1_445
N3C H3C O12 0.91 2.05 2.875(7) 149.6 6_665

_refine_diff_density_max         0.758
_refine_diff_density_min         -0.573
_refine_diff_density_rms         0.110

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_777292
_database_code_depnum_ccdc_archive 'CCDC 777292'
_audit_update_record             
;
2017-03-15 deposited with the CCDC.
2017-03-29 downloaded from the CCDC.
;
#data_waa15

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            '2[La(dipic)3] 2(CoEn3) * 9(H2O)'
_chemical_melting_point          ?
_chemical_formula_moiety         '2(C21 H9 La N3 O12), 2(C6 H24 Co N6), 9(H2 O)'
_chemical_formula_sum            'C54 H84 Co2 La2 N18 O33'
_chemical_formula_weight         1909.07

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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           15
_space_group_name_H-M_alt        'C 2/c'
_space_group_name_Hall           '-C 2yc'

_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+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   32.494(2)
_cell_length_b                   10.6067(6)
_cell_length_c                   22.729(1)
_cell_angle_alpha                90
_cell_angle_beta                 115.372(1)
_cell_angle_gamma                90
_cell_volume                     7078.0(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8192
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      36.5

_exptl_crystal_description       bar
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.792
_exptl_crystal_F_000             3864
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.210
_exptl_crystal_size_mid          0.100
_exptl_crystal_size_min          0.080
_exptl_absorpt_coefficient_mu    1.747
_shelx_estimated_absorpt_T_min   0.710
_shelx_estimated_absorpt_T_max   0.873
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.591
_exptl_absorpt_correction_T_max  0.832
_exptl_absorpt_process_details   
'SADABS - Bruker area detector absorption corrections'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker AXS CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            72612
_diffrn_reflns_av_unetI/netI     0.0645
_diffrn_reflns_av_R_equivalents  0.0825
_diffrn_reflns_limit_h_min       -55
_diffrn_reflns_limit_h_max       55
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -38
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         1.387
_diffrn_reflns_theta_max         37.589
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             18598
_reflns_number_gt                13340
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL, v. 5.1'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0318P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         18598
_refine_ls_number_parameters     546
_refine_ls_number_restraints     15
_refine_ls_R_factor_all          0.0594
_refine_ls_R_factor_gt           0.0332
_refine_ls_wR_factor_ref         0.0821
_refine_ls_wR_factor_gt          0.0738
_refine_ls_goodness_of_fit_ref   1.004
_refine_ls_restrained_S_all      1.004
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000

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
La La 0.12119(2) 0.44842(2) 0.48641(2) 0.01471(2) Uani 1 1 d . . . . .
N11 N 0.20759(5) 0.38217(12) 0.52955(6) 0.0142(2) Uani 1 1 d . . . . .
C11 C 0.23375(6) 0.42922(14) 0.50289(7) 0.0153(3) Uani 1 1 d . . . . .
C12 C 0.28021(6) 0.40574(16) 0.52857(7) 0.0176(3) Uani 1 1 d . . . . .
H12 H 0.2979 0.4372 0.5077 0.021 Uiso 1 1 calc R U . . .
C13 C 0.30026(6) 0.33520(16) 0.58544(8) 0.0192(3) Uani 1 1 d . . . . .
H13 H 0.3321 0.3185 0.6044 0.023 Uiso 1 1 calc R U . . .
C14 C 0.27320(6) 0.28951(15) 0.61422(7) 0.0174(3) Uani 1 1 d . . . . .
H14 H 0.2862 0.2430 0.6537 0.021 Uiso 1 1 calc R U . . .
C15 C 0.22670(5) 0.31323(14) 0.58408(7) 0.0146(3) Uani 1 1 d . . . . .
C16 C 0.20906(6) 0.50884(16) 0.44235(7) 0.0182(3) Uani 1 1 d . . . . .
C17 C 0.19380(6) 0.26281(16) 0.60950(8) 0.0168(3) Uani 1 1 d . . . . .
O11 O 0.16807(5) 0.53757(12) 0.43027(6) 0.0215(2) Uani 1 1 d . . . . .
O12 O 0.22958(5) 0.53983(14) 0.40961(6) 0.0274(3) Uani 1 1 d . . . . .
O13 O 0.15178(4) 0.27638(12) 0.57272(6) 0.0196(2) Uani 1 1 d . . . . .
O14 O 0.20954(5) 0.21149(14) 0.66429(6) 0.0277(3) Uani 1 1 d . . . . .
N21 N 0.04680(5) 0.30866(14) 0.44380(7) 0.0202(3) Uani 1 1 d . . . . .
C21 C 0.03433(7) 0.2429(2) 0.38830(9) 0.0297(4) Uani 1 1 d . . . . .
C22 C -0.00844(7) 0.1878(2) 0.35743(10) 0.0317(4) Uani 1 1 d . . . . .
H22 H -0.0167 0.1419 0.3181 0.038 Uiso 1 1 calc DR U . . .
C23 C -0.03867(7) 0.20118(18) 0.38498(9) 0.0260(4) Uani 1 1 d . . . . .
H23 H -0.0682 0.1650 0.3645 0.031 Uiso 1 1 calc R U . . .
C24 C -0.02565(6) 0.26786(17) 0.44292(9) 0.0225(3) Uani 1 1 d . . . . .
H24 H -0.0458 0.2770 0.4630 0.027 Uiso 1 1 calc R U . . .
C25 C 0.01771(6) 0.32077(15) 0.47053(7) 0.0172(3) Uani 1 1 d . . . . .
C26 C 0.07059(16) 0.2150(4) 0.3689(2) 0.0180(7) Uani 0.5 1 d . . P A 1
C26' C 0.06942(15) 0.2597(4) 0.3564(2) 0.0194(7) Uani 0.5 1 d . . P A 2
C27 C 0.03550(6) 0.39646(16) 0.53337(7) 0.0169(3) Uani 1 1 d . . . . .
O21 O 0.1057(4) 0.2813(10) 0.3987(6) 0.0207(12) Uani 0.5 1 d . . P A 1
O22 O 0.06340(10) 0.1425(3) 0.32231(13) 0.0258(6) Uani 0.5 1 d . . P A 1
O21' O 0.1081(4) 0.3065(10) 0.3919(6) 0.0186(11) Uani 0.5 1 d . . P A 2
O22' O 0.05779(11) 0.2222(4) 0.29912(14) 0.0370(8) Uani 0.5 1 d . . P A 2
O23 O 0.07361(4) 0.45100(11) 0.54872(5) 0.0184(2) Uani 1 1 d . . . . .
O24 O 0.01280(5) 0.39695(13) 0.56559(6) 0.0229(3) Uani 1 1 d . . . . .
N31 N 0.11540(5) 0.69853(15) 0.49184(7) 0.0206(3) Uani 1 1 d . . . . .
C31 C 0.08751(7) 0.76308(19) 0.43865(9) 0.0262(4) Uani 1 1 d . . . . .
C32 C 0.08488(8) 0.8943(2) 0.43816(12) 0.0373(5) Uani 1 1 d . . . . .
H32 H 0.0647 0.9380 0.4003 0.045 Uiso 1 1 calc R U . . .
C33 C 0.11247(9) 0.9600(2) 0.49446(13) 0.0412(6) Uani 1 1 d . . . . .
H33 H 0.1111 1.0494 0.4954 0.049 Uiso 1 1 calc R U . . .
C34 C 0.14197(9) 0.8944(2) 0.54912(12) 0.0343(5) Uani 1 1 d . . . . .
H34 H 0.1614 0.9377 0.5877 0.041 Uiso 1 1 calc R U . . .
C35 C 0.14234(7) 0.76337(17) 0.54585(9) 0.0237(3) Uani 1 1 d . . . . .
C36 C 0.06162(6) 0.6826(2) 0.37919(9) 0.0279(4) Uani 1 1 d . . . . .
C37 C 0.17289(6) 0.68007(17) 0.60198(8) 0.0209(3) Uani 1 1 d . . . . .
O31 O 0.06446(5) 0.56400(14) 0.38786(6) 0.0280(3) Uani 1 1 d . . . . .
O32 O 0.04109(5) 0.73757(17) 0.32605(7) 0.0391(4) Uani 1 1 d . . . . .
O33 O 0.17052(5) 0.56344(11) 0.59156(6) 0.0224(3) Uani 1 1 d . . . . .
O34 O 0.19815(6) 0.73201(14) 0.65450(7) 0.0303(3) Uani 1 1 d . . . . .
Co Co 0.12556(2) 0.70922(2) 0.24369(2) 0.01241(4) Uani 1 1 d . . . . .
N1 N 0.13219(5) 0.84574(12) 0.18972(6) 0.0158(2) Uani 1 1 d . . . . .
H1AN H 0.1406 0.9182 0.2134 0.019 Uiso 1 1 calc R U . . .
H1BN H 0.1543 0.8253 0.1768 0.019 Uiso 1 1 calc R U . . .
C1 C 0.08823(6) 0.86508(16) 0.13183(8) 0.0195(3) Uani 1 1 d . . . . .
H1AC H 0.0853 0.8044 0.0971 0.023 Uiso 1 1 calc R U . . .
H1BC H 0.0867 0.9516 0.1146 0.023 Uiso 1 1 calc R U . . .
C2 C 0.05044(6) 0.84494(16) 0.15279(8) 0.0204(3) Uani 1 1 d . . . . .
H2AC H 0.0500 0.9142 0.1817 0.025 Uiso 1 1 calc R U . . .
H2BC H 0.0205 0.8423 0.1144 0.025 Uiso 1 1 calc R U . . .
N2 N 0.05988(5) 0.72231(13) 0.18809(6) 0.0169(2) Uani 1 1 d . . . . .
H2AN H 0.0507 0.6575 0.1590 0.020 Uiso 1 1 calc R U . . .
H2BN H 0.0442 0.7177 0.2129 0.020 Uiso 1 1 calc R U . . .
N3 N 0.13485(5) 0.58072(12) 0.18785(6) 0.0163(2) Uani 1 1 d . . . . .
H3AN H 0.1194 0.6030 0.1453 0.020 Uiso 1 1 calc R U . . .
H3BN H 0.1650 0.5755 0.1972 0.020 Uiso 1 1 calc R U . . .
C3 C 0.11827(7) 0.45635(15) 0.19916(8) 0.0200(3) Uani 1 1 d . . . . .
H3AC H 0.1326 0.3872 0.1853 0.024 Uiso 1 1 calc R U . . .
H3BC H 0.0848 0.4503 0.1740 0.024 Uiso 1 1 calc R U . . .
C4 C 0.13114(7) 0.44678(15) 0.27139(8) 0.0201(3) Uani 1 1 d . . . . .
H4AC H 0.1162 0.3728 0.2805 0.024 Uiso 1 1 calc R U . . .
H4BC H 0.1645 0.4374 0.2961 0.024 Uiso 1 1 calc R U . . .
N4 N 0.11548(5) 0.56529(12) 0.29057(6) 0.0155(2) Uani 1 1 d . . . . .
H4AN H 0.1311 0.5774 0.3343 0.019 Uiso 1 1 calc R U . . .
H4BN H 0.0853 0.5592 0.2810 0.019 Uiso 1 1 calc R U . . .
N5 N 0.19158(5) 0.71427(13) 0.30171(6) 0.0174(2) Uani 1 1 d . . . . .
H5AN H 0.2002 0.6415 0.3251 0.021 Uiso 1 1 calc R U . . .
H5BN H 0.2077 0.7220 0.2776 0.021 Uiso 1 1 calc R U . . .
C5 C 0.20095(6) 0.82409(17) 0.34667(8) 0.0217(3) Uani 1 1 d . . . . .
H5AC H 0.2027 0.9028 0.3245 0.026 Uiso 1 1 calc R U . . .
H5BC H 0.2302 0.8123 0.3856 0.026 Uiso 1 1 calc R U . . .
C6 C 0.16199(6) 0.83058(17) 0.36607(7) 0.0204(3) Uani 1 1 d . . . . .
H6AC H 0.1629 0.7574 0.3937 0.024 Uiso 1 1 calc R U . . .
H6BC H 0.1639 0.9088 0.3909 0.024 Uiso 1 1 calc R U . . .
N6 N 0.11915(5) 0.82913(13) 0.30459(6) 0.0160(2) Uani 1 1 d . . . . .
H6AN H 0.1135 0.9075 0.2866 0.019 Uiso 1 1 calc R U . . .
H6BN H 0.0953 0.8063 0.3133 0.019 Uiso 1 1 calc R U . . .
O01 O 0.11142(5) 0.91736(12) 0.75667(7) 0.0246(3) Uani 1 1 d D . . . .
H011 H 0.1376(4) 0.892(2) 0.7629(11) 0.037 Uiso 1 1 d D U . . .
H012 H 0.1003(7) 0.8738(19) 0.7777(10) 0.037 Uiso 1 1 d D U . . .
O02 O 0.31155(5) 0.40576(15) 0.76360(7) 0.0288(3) Uani 1 1 d D . . . .
H021 H 0.2858(4) 0.443(2) 0.7491(12) 0.043 Uiso 1 1 d D U . . .
H022 H 0.3115(8) 0.3500(18) 0.7906(10) 0.043 Uiso 1 1 d D U . . .
O03 O 0.23170(5) 0.53563(13) 0.74573(7) 0.0293(3) Uani 1 1 d D . . . .
H031 H 0.2220(9) 0.5797(18) 0.7114(6) 0.044 Uiso 1 1 d D U . . .
H032 H 0.2467(9) 0.5816(18) 0.7785(7) 0.044 Uiso 1 1 d D U . . .
O04 O 0.02133(6) 0.52544(19) 0.70887(9) 0.0469(5) Uani 1 1 d D . . . .
H041 H -0.0014(8) 0.510(3) 0.6729(9) 0.070 Uiso 1 1 d D U . . .
H042 H 0.0255(11) 0.6043(6) 0.7150(13) 0.070 Uiso 1 1 d D U . . .
O05 O 0.0000 -0.0425(3) 0.2500 0.0937(14) Uani 1 2 d DS T P . .
H051 H 0.0202(4) 0.0042(9) 0.2784(7) 0.141 Uiso 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
La O23 2.5045(13) . ?
La O21' 2.506(13) . ?
La O31 2.5257(12) . ?
La O33 2.5471(12) . ?
La O13 2.5486(12) . ?
La O11 2.5512(13) . ?
La O21 2.552(13) . ?
La N21 2.6403(15) . ?
La N11 2.6418(14) . ?
La N31 2.6662(16) . ?
N11 C11 1.334(2) . ?
N11 C15 1.3406(19) . ?
C11 C12 1.388(2) . ?
C11 C16 1.518(2) . ?
C12 C13 1.391(2) . ?
C12 H12 0.9500 . ?
C13 C14 1.389(3) . ?
C13 H13 0.9500 . ?
C14 C15 1.389(2) . ?
C14 H14 0.9500 . ?
C15 C17 1.514(2) . ?
C16 O12 1.238(2) . ?
C16 O11 1.276(2) . ?
C17 O14 1.2502(19) . ?
C17 O13 1.267(2) . ?
N21 C25 1.331(2) . ?
N21 C21 1.343(2) . ?
C21 C22 1.389(3) . ?
C21 C26 1.455(5) . ?
C21 C26' 1.601(5) . ?
C22 C23 1.380(3) . ?
C22 H22 0.9500 . ?
C23 C24 1.391(3) . ?
C23 H23 0.9500 . ?
C24 C25 1.391(2) . ?
C24 H24 0.9500 . ?
C25 C27 1.520(2) . ?
C26 O22 1.247(5) . ?
C26 O21 1.262(12) . ?
C26' O22' 1.256(5) . ?
C26' O21' 1.268(13) . ?
C27 O24 1.242(2) . ?
C27 O23 1.273(2) . ?
N31 C31 1.346(2) . ?
N31 C35 1.351(2) . ?
C31 C32 1.394(3) . ?
C31 C36 1.513(3) . ?
C32 C33 1.394(4) . ?
C32 H32 0.9500 . ?
C33 C34 1.388(3) . ?
C33 H33 0.9500 . ?
C34 C35 1.392(3) . ?
C34 H34 0.9500 . ?
C35 C37 1.519(3) . ?
C36 O32 1.246(2) . ?
C36 O31 1.271(3) . ?
C37 O34 1.250(2) . ?
C37 O33 1.256(2) . ?
Co N6 1.9556(13) . ?
Co N2 1.9647(14) . ?
Co N4 1.9679(13) . ?
Co N1 1.9685(13) . ?
Co N3 1.9717(14) . ?
Co N5 1.9798(14) . ?
N1 C1 1.484(2) . ?
N1 H1AN 0.9100 . ?
N1 H1BN 0.9100 . ?
C1 C2 1.511(3) . ?
C1 H1AC 0.9900 . ?
C1 H1BC 0.9900 . ?
C2 N2 1.490(2) . ?
C2 H2AC 0.9900 . ?
C2 H2BC 0.9900 . ?
N2 H2AN 0.9100 . ?
N2 H2BN 0.9100 . ?
N3 C3 1.488(2) . ?
N3 H3AN 0.9100 . ?
N3 H3BN 0.9100 . ?
C3 C4 1.514(2) . ?
C3 H3AC 0.9900 . ?
C3 H3BC 0.9900 . ?
C4 N4 1.490(2) . ?
C4 H4AC 0.9900 . ?
C4 H4BC 0.9900 . ?
N4 H4AN 0.9100 . ?
N4 H4BN 0.9100 . ?
N5 C5 1.492(2) . ?
N5 H5AN 0.9100 . ?
N5 H5BN 0.9100 . ?
C5 C6 1.510(3) . ?
C5 H5AC 0.9900 . ?
C5 H5BC 0.9900 . ?
C6 N6 1.491(2) . ?
C6 H6AC 0.9900 . ?
C6 H6BC 0.9900 . ?
N6 H6AN 0.9100 . ?
N6 H6BN 0.9100 . ?
O01 H011 0.847(4) . ?
O01 H012 0.849(4) . ?
O02 H021 0.852(4) . ?
O02 H022 0.852(4) . ?
O03 H031 0.847(4) . ?
O03 H032 0.848(4) . ?
O04 H041 0.850(4) . ?
O04 H042 0.849(4) . ?
O05 H051 0.855(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
O23 La O21' 124.9(2) . . ?
O23 La O31 95.94(4) . . ?
O21' La O31 74.9(3) . . ?
O23 La O33 75.93(4) . . ?
O21' La O33 154.1(3) . . ?
O31 La O33 121.76(4) . . ?
O23 La O13 72.79(4) . . ?
O21' La O13 95.6(2) . . ?
O31 La O13 157.80(5) . . ?
O33 La O13 74.90(4) . . ?
O23 La O11 157.56(4) . . ?
O21' La O11 73.25(17) . . ?
O31 La O11 75.04(5) . . ?
O33 La O11 91.21(4) . . ?
O13 La O11 122.06(4) . . ?
O23 La O21 119.1(2) . . ?
O31 La O21 79.6(3) . . ?
O33 La O21 154.2(3) . . ?
O13 La O21 89.2(2) . . ?
O11 La O21 80.02(17) . . ?
O23 La N21 61.56(4) . . ?
O21' La N21 63.7(2) . . ?
O31 La N21 75.03(5) . . ?
O33 La N21 136.24(5) . . ?
O13 La N21 82.77(4) . . ?
O11 La N21 132.35(4) . . ?
O21 La N21 58.7(2) . . ?
O23 La N11 127.47(4) . . ?
O21' La N11 85.5(3) . . ?
O31 La N11 135.56(5) . . ?
O33 La N11 68.75(4) . . ?
O13 La N11 61.44(4) . . ?
O11 La N11 61.10(4) . . ?
O21 La N11 85.9(3) . . ?
N21 La N11 130.33(4) . . ?
O23 La N31 83.69(4) . . ?
O21' La N31 130.4(2) . . ?
O31 La N31 61.24(5) . . ?
O33 La N31 60.56(4) . . ?
O13 La N31 133.53(4) . . ?
O11 La N31 73.94(4) . . ?
O21 La N31 137.1(2) . . ?
N21 La N31 120.26(5) . . ?
N11 La N31 109.41(4) . . ?
C11 N11 C15 119.42(14) . . ?
C11 N11 La 120.97(10) . . ?
C15 N11 La 119.06(11) . . ?
N11 C11 C12 122.12(14) . . ?
N11 C11 C16 115.31(15) . . ?
C12 C11 C16 122.56(15) . . ?
C11 C12 C13 118.64(16) . . ?
C11 C12 H12 120.7 . . ?
C13 C12 H12 120.7 . . ?
C14 C13 C12 119.12(15) . . ?
C14 C13 H13 120.4 . . ?
C12 C13 H13 120.4 . . ?
C15 C14 C13 118.62(14) . . ?
C15 C14 H14 120.7 . . ?
C13 C14 H14 120.7 . . ?
N11 C15 C14 121.99(15) . . ?
N11 C15 C17 114.99(14) . . ?
C14 C15 C17 123.01(14) . . ?
O12 C16 O11 126.07(15) . . ?
O12 C16 C11 118.75(16) . . ?
O11 C16 C11 115.18(15) . . ?
O14 C17 O13 124.87(16) . . ?
O14 C17 C15 118.66(15) . . ?
O13 C17 C15 116.47(13) . . ?
C16 O11 La 126.56(10) . . ?
C17 O13 La 122.94(11) . . ?
C25 N21 C21 119.44(16) . . ?
C25 N21 La 119.74(10) . . ?
C21 N21 La 119.76(13) . . ?
N21 C21 C22 121.78(19) . . ?
N21 C21 C26 115.7(2) . . ?
C22 C21 C26 121.8(2) . . ?
N21 C21 C26' 112.3(2) . . ?
C22 C21 C26' 124.8(2) . . ?
C23 C22 C21 118.72(17) . . ?
C23 C22 H22 120.6 . . ?
C21 C22 H22 120.6 . . ?
C22 C23 C24 119.64(18) . . ?
C22 C23 H23 120.2 . . ?
C24 C23 H23 120.2 . . ?
C25 C24 C23 118.07(18) . . ?
C25 C24 H24 121.0 . . ?
C23 C24 H24 121.0 . . ?
N21 C25 C24 122.35(15) . . ?
N21 C25 C27 114.92(14) . . ?
C24 C25 C27 122.73(16) . . ?
O22 C26 O21 126.6(7) . . ?
O22 C26 C21 120.1(4) . . ?
O21 C26 C21 112.8(7) . . ?
O22' C26' O21' 123.9(6) . . ?
O22' C26' C21 118.6(4) . . ?
O21' C26' C21 117.5(6) . . ?
O24 C27 O23 126.17(15) . . ?
O24 C27 C25 118.25(16) . . ?
O23 C27 C25 115.54(14) . . ?
C26 O21 La 129.5(8) . . ?
C26' O21' La 122.5(8) . . ?
C27 O23 La 127.14(10) . . ?
C31 N31 C35 118.80(17) . . ?
C31 N31 La 119.88(13) . . ?
C35 N31 La 121.16(11) . . ?
N31 C31 C32 122.0(2) . . ?
N31 C31 C36 114.71(17) . . ?
C32 C31 C36 123.19(18) . . ?
C31 C32 C33 118.6(2) . . ?
C31 C32 H32 120.7 . . ?
C33 C32 H32 120.7 . . ?
C34 C33 C32 119.8(2) . . ?
C34 C33 H33 120.1 . . ?
C32 C33 H33 120.1 . . ?
C33 C34 C35 118.1(2) . . ?
C33 C34 H34 120.9 . . ?
C35 C34 H34 120.9 . . ?
N31 C35 C34 122.66(18) . . ?
N31 C35 C37 113.76(15) . . ?
C34 C35 C37 123.59(18) . . ?
O32 C36 O31 125.9(2) . . ?
O32 C36 C31 117.6(2) . . ?
O31 C36 C31 116.38(15) . . ?
O34 C37 O33 125.20(17) . . ?
O34 C37 C35 118.10(16) . . ?
O33 C37 C35 116.71(15) . . ?
C36 O31 La 126.52(12) . . ?
C37 O33 La 127.73(11) . . ?
N6 Co N2 89.63(6) . . ?
N6 Co N4 91.62(6) . . ?
N2 Co N4 90.92(6) . . ?
N6 Co N1 92.06(6) . . ?
N2 Co N1 85.76(6) . . ?
N4 Co N1 175.02(6) . . ?
N6 Co N3 175.79(6) . . ?
N2 Co N3 93.36(6) . . ?
N4 Co N3 85.37(6) . . ?
N1 Co N3 91.12(6) . . ?
N6 Co N5 85.67(6) . . ?
N2 Co N5 174.23(6) . . ?
N4 Co N5 92.55(6) . . ?
N1 Co N5 91.06(6) . . ?
N3 Co N5 91.51(6) . . ?
C1 N1 Co 109.47(11) . . ?
C1 N1 H1AN 109.8 . . ?
Co N1 H1AN 109.8 . . ?
C1 N1 H1BN 109.8 . . ?
Co N1 H1BN 109.8 . . ?
H1AN N1 H1BN 108.2 . . ?
N1 C1 C2 107.73(13) . . ?
N1 C1 H1AC 110.2 . . ?
C2 C1 H1AC 110.2 . . ?
N1 C1 H1BC 110.2 . . ?
C2 C1 H1BC 110.2 . . ?
H1AC C1 H1BC 108.5 . . ?
N2 C2 C1 106.61(14) . . ?
N2 C2 H2AC 110.4 . . ?
C1 C2 H2AC 110.4 . . ?
N2 C2 H2BC 110.4 . . ?
C1 C2 H2BC 110.4 . . ?
H2AC C2 H2BC 108.6 . . ?
C2 N2 Co 108.92(11) . . ?
C2 N2 H2AN 109.9 . . ?
Co N2 H2AN 109.9 . . ?
C2 N2 H2BN 109.9 . . ?
Co N2 H2BN 109.9 . . ?
H2AN N2 H2BN 108.3 . . ?
C3 N3 Co 109.57(10) . . ?
C3 N3 H3AN 109.8 . . ?
Co N3 H3AN 109.8 . . ?
C3 N3 H3BN 109.8 . . ?
Co N3 H3BN 109.8 . . ?
H3AN N3 H3BN 108.2 . . ?
N3 C3 C4 107.12(13) . . ?
N3 C3 H3AC 110.3 . . ?
C4 C3 H3AC 110.3 . . ?
N3 C3 H3BC 110.3 . . ?
C4 C3 H3BC 110.3 . . ?
H3AC C3 H3BC 108.5 . . ?
N4 C4 C3 106.89(13) . . ?
N4 C4 H4AC 110.3 . . ?
C3 C4 H4AC 110.3 . . ?
N4 C4 H4BC 110.3 . . ?
C3 C4 H4BC 110.3 . . ?
H4AC C4 H4BC 108.6 . . ?
C4 N4 Co 109.81(10) . . ?
C4 N4 H4AN 109.7 . . ?
Co N4 H4AN 109.7 . . ?
C4 N4 H4BN 109.7 . . ?
Co N4 H4BN 109.7 . . ?
H4AN N4 H4BN 108.2 . . ?
C5 N5 Co 108.80(11) . . ?
C5 N5 H5AN 109.9 . . ?
Co N5 H5AN 109.9 . . ?
C5 N5 H5BN 109.9 . . ?
Co N5 H5BN 109.9 . . ?
H5AN N5 H5BN 108.3 . . ?
N5 C5 C6 106.55(14) . . ?
N5 C5 H5AC 110.4 . . ?
C6 C5 H5AC 110.4 . . ?
N5 C5 H5BC 110.4 . . ?
C6 C5 H5BC 110.4 . . ?
H5AC C5 H5BC 108.6 . . ?
N6 C6 C5 106.77(13) . . ?
N6 C6 H6AC 110.4 . . ?
C5 C6 H6AC 110.4 . . ?
N6 C6 H6BC 110.4 . . ?
C5 C6 H6BC 110.4 . . ?
H6AC C6 H6BC 108.6 . . ?
C6 N6 Co 109.28(11) . . ?
C6 N6 H6AN 109.8 . . ?
Co N6 H6AN 109.8 . . ?
C6 N6 H6BN 109.8 . . ?
Co N6 H6BN 109.8 . . ?
H6AN N6 H6BN 108.3 . . ?
H011 O01 H012 111.7(12) . . ?
H021 O02 H022 107.0(12) . . ?
H031 O03 H032 109.8(12) . . ?
H041 O04 H042 110.6(12) . . ?

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
C15 N11 C11 C12 2.2(2) . . . . ?
La N11 C11 C12 173.59(11) . . . . ?
C15 N11 C11 C16 -178.38(13) . . . . ?
La N11 C11 C16 -6.99(17) . . . . ?
N11 C11 C12 C13 -2.7(2) . . . . ?
C16 C11 C12 C13 177.90(15) . . . . ?
C11 C12 C13 C14 0.7(2) . . . . ?
C12 C13 C14 C15 1.7(2) . . . . ?
C11 N11 C15 C14 0.4(2) . . . . ?
La N11 C15 C14 -171.19(12) . . . . ?
C11 N11 C15 C17 -179.06(14) . . . . ?
La N11 C15 C17 9.38(17) . . . . ?
C13 C14 C15 N11 -2.3(2) . . . . ?
C13 C14 C15 C17 177.09(15) . . . . ?
N11 C11 C16 O12 -169.40(16) . . . . ?
C12 C11 C16 O12 10.0(2) . . . . ?
N11 C11 C16 O11 10.6(2) . . . . ?
C12 C11 C16 O11 -169.97(15) . . . . ?
N11 C15 C17 O14 -171.05(15) . . . . ?
C14 C15 C17 O14 9.5(2) . . . . ?
N11 C15 C17 O13 9.0(2) . . . . ?
C14 C15 C17 O13 -170.44(15) . . . . ?
O12 C16 O11 La 170.05(14) . . . . ?
C11 C16 O11 La -10.0(2) . . . . ?
O14 C17 O13 La 155.35(14) . . . . ?
C15 C17 O13 La -24.7(2) . . . . ?
C25 N21 C21 C22 0.7(3) . . . . ?
La N21 C21 C22 -167.50(17) . . . . ?
C25 N21 C21 C26 -169.3(2) . . . . ?
La N21 C21 C26 22.5(3) . . . . ?
C25 N21 C21 C26' 169.3(2) . . . . ?
La N21 C21 C26' 1.2(3) . . . . ?
N21 C21 C22 C23 -0.2(3) . . . . ?
C26 C21 C22 C23 169.1(3) . . . . ?
C26' C21 C22 C23 -167.4(3) . . . . ?
C21 C22 C23 C24 -0.6(3) . . . . ?
C22 C23 C24 C25 1.0(3) . . . . ?
C21 N21 C25 C24 -0.2(3) . . . . ?
La N21 C25 C24 167.93(13) . . . . ?
C21 N21 C25 C27 179.69(16) . . . . ?
La N21 C25 C27 -12.14(18) . . . . ?
C23 C24 C25 N21 -0.6(3) . . . . ?
C23 C24 C25 C27 179.48(16) . . . . ?
N21 C21 C26 O22 171.8(3) . . . . ?
C22 C21 C26 O22 1.9(5) . . . . ?
N21 C21 C26 O21 -15.5(6) . . . . ?
C22 C21 C26 O21 174.5(5) . . . . ?
N21 C21 C26' O22' -167.4(4) . . . . ?
C22 C21 C26' O22' 0.9(6) . . . . ?
N21 C21 C26' O21' 15.0(7) . . . . ?
C22 C21 C26' O21' -176.8(6) . . . . ?
N21 C25 C27 O24 -170.24(15) . . . . ?
C24 C25 C27 O24 9.7(2) . . . . ?
N21 C25 C27 O23 7.8(2) . . . . ?
C24 C25 C27 O23 -172.28(15) . . . . ?
O22 C26 O21 La 173.2(4) . . . . ?
C21 C26 O21 La 1.1(9) . . . . ?
O22' C26' O21' La 157.2(4) . . . . ?
C21 C26' O21' La -25.3(8) . . . . ?
O24 C27 O23 La 178.57(12) . . . . ?
C25 C27 O23 La 0.71(19) . . . . ?
C35 N31 C31 C32 -1.5(3) . . . . ?
La N31 C31 C32 -176.96(15) . . . . ?
C35 N31 C31 C36 175.27(16) . . . . ?
La N31 C31 C36 -0.2(2) . . . . ?
N31 C31 C32 C33 0.7(3) . . . . ?
C36 C31 C32 C33 -175.7(2) . . . . ?
C31 C32 C33 C34 0.5(4) . . . . ?
C32 C33 C34 C35 -1.0(4) . . . . ?
C31 N31 C35 C34 1.0(3) . . . . ?
La N31 C35 C34 176.41(16) . . . . ?
C31 N31 C35 C37 -178.78(16) . . . . ?
La N31 C35 C37 -3.4(2) . . . . ?
C33 C34 C35 N31 0.2(3) . . . . ?
C33 C34 C35 C37 180.0(2) . . . . ?
N31 C31 C36 O32 -168.65(17) . . . . ?
C32 C31 C36 O32 8.1(3) . . . . ?
N31 C31 C36 O31 8.6(3) . . . . ?
C32 C31 C36 O31 -174.7(2) . . . . ?
N31 C35 C37 O34 -178.20(17) . . . . ?
C34 C35 C37 O34 2.0(3) . . . . ?
N31 C35 C37 O33 1.7(3) . . . . ?
C34 C35 C37 O33 -178.1(2) . . . . ?
O32 C36 O31 La 162.76(15) . . . . ?
C31 C36 O31 La -14.2(2) . . . . ?
O34 C37 O33 La -179.16(14) . . . . ?
C35 C37 O33 La 1.0(2) . . . . ?
Co N1 C1 C2 36.38(15) . . . . ?
N1 C1 C2 N2 -50.30(17) . . . . ?
C1 C2 N2 Co 40.85(15) . . . . ?
Co N3 C3 C4 -38.69(17) . . . . ?
N3 C3 C4 N4 49.95(19) . . . . ?
C3 C4 N4 Co -38.45(17) . . . . ?
Co N5 C5 C6 39.46(15) . . . . ?
N5 C5 C6 N6 -51.88(17) . . . . ?
C5 C6 N6 Co 40.37(15) . . . . ?

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
N1 H1AN O01 0.91 2.39 3.1570(19) 142.0 6_575
N1 H1AN O02 0.91 2.34 3.123(2) 143.9 7_566
N1 H1BN O14 0.91 1.97 2.875(2) 170.1 6_565
N1 H1BN O13 0.91 2.57 3.2563(18) 132.8 6_565
N2 H2AN O24 0.91 2.03 2.8359(18) 146.9 6_565
N2 H2BN O32 0.91 2.53 3.161(2) 126.8 2
N2 H2BN O32 0.91 2.62 3.446(2) 150.5 .
N3 H3AN O23 0.91 2.14 2.9462(17) 147.9 6_565
N3 H3AN O13 0.91 2.64 3.2682(19) 127.2 6_565
N3 H3BN O03 0.91 2.29 3.100(2) 147.6 6_565
N4 H4AN O11 0.91 2.03 2.9049(17) 159.8 .
N4 H4BN O04 0.91 2.21 2.977(2) 141.3 6_565
N5 H5AN O12 0.91 2.05 2.8927(18) 153.8 .
N6 H6AN O01 0.91 1.97 2.8715(19) 171.0 6_575
N6 H6BN O32 0.91 2.04 2.945(2) 173.4 .
O01 H011 O02 0.847(4) 1.992(12) 2.735(2) 146(2) 4_556
O01 H012 O22 0.849(4) 1.881(12) 2.657(3) 151(2) 6_566
O01 H012 O22' 0.849(4) 1.939(9) 2.757(4) 161(2) 6_566
O02 H021 O03 0.852(4) 1.988(10) 2.809(2) 162(3) .
O02 H022 O34 0.852(4) 1.887(6) 2.732(2) 171(2) 4_546
O03 H031 O34 0.847(4) 2.006(10) 2.809(2) 158(2) .
O03 H031 O33 0.847(4) 2.518(14) 3.2168(18) 140.5(19) .
O03 H032 O14 0.848(4) 2.007(10) 2.8216(19) 161(3) 4_556
O04 H041 O31 0.850(4) 2.074(14) 2.873(2) 156(3) 5_566
O04 H042 O22' 0.849(4) 2.535(16) 3.270(5) 145(2) 6_566
O05 H051 O22 0.855(4) 1.979(8) 2.810(4) 163.7(18) .
O05 H051 O22' 0.855(4) 2.562(12) 3.296(5) 144.4(13) .

_refine_diff_density_max         1.822
_refine_diff_density_min         -1.200
_refine_diff_density_rms         0.124

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_777293
_database_code_depnum_ccdc_archive 'CCDC 777293'
_audit_update_record             
;
2017-03-15 deposited with the CCDC.
2017-03-29 downloaded from the CCDC.
;
#data_colar

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            '[La(dipic)3] [CoEn3] * 4(H2O)'
_chemical_melting_point          ?
_chemical_formula_moiety         'C21 H9 La N3 O12, C6 H24 Co N6, 4(H2 O)'
_chemical_formula_sum            'C27 H41 Co La N9 O16'
_chemical_formula_weight         945.53

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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

_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+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   15.191(1)
_cell_length_b                   10.5019(9)
_cell_length_c                   22.891(2)
_cell_angle_alpha                90
_cell_angle_beta                 107.102(2)
_cell_angle_gamma                90
_cell_volume                     3490.4(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6291
_cell_measurement_theta_min      2.5
_cell_measurement_theta_max      29.5

_exptl_crystal_description       bar
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.799
_exptl_crystal_F_000             1912
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    1.770
_shelx_estimated_absorpt_T_min   0.753
_shelx_estimated_absorpt_T_max   0.933
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.549
_exptl_absorpt_correction_T_max  0.813
_exptl_absorpt_process_details   
'SADABS - Bruker area detector absorption corrections'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker AXS CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            46751
_diffrn_reflns_av_unetI/netI     0.0760
_diffrn_reflns_av_R_equivalents  0.0966
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_theta_min         1.402
_diffrn_reflns_theta_max         30.063
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             10201
_reflns_number_gt                6795
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL, v. 5.1'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0410P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10201
_refine_ls_number_parameters     511
_refine_ls_number_restraints     12
_refine_ls_R_factor_all          0.0813
_refine_ls_R_factor_gt           0.0443
_refine_ls_wR_factor_ref         0.1022
_refine_ls_wR_factor_gt          0.0911
_refine_ls_goodness_of_fit_ref   1.003
_refine_ls_restrained_S_all      1.002
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
La La 0.74886(2) 0.73031(2) 0.37898(2) 0.02263(7) Uani 1 1 d . . . . .
N11 N 0.5943(2) 0.6023(3) 0.34319(12) 0.0233(6) Uani 1 1 d . . . . .
C11 C 0.5636(3) 0.5396(3) 0.38426(15) 0.0244(7) Uani 1 1 d . . . . .
C12 C 0.4736(3) 0.5000(4) 0.3716(2) 0.0441(11) Uani 1 1 d . . . . .
H12 H 0.4524 0.4583 0.4018 0.053 Uiso 1 1 calc R U . . .
C13 C 0.4148(3) 0.5229(5) 0.3136(2) 0.0540(14) Uani 1 1 d . . . . .
H13 H 0.3521 0.4975 0.3039 0.065 Uiso 1 1 calc R U . . .
C14 C 0.4465(3) 0.5820(4) 0.27010(17) 0.0328(9) Uani 1 1 d . . . . .
H14 H 0.4074 0.5942 0.2297 0.039 Uiso 1 1 calc R U . . .
C15 C 0.5367(2) 0.6228(3) 0.28707(14) 0.0224(7) Uani 1 1 d . . . . .
C16 C 0.6362(3) 0.5189(4) 0.44539(16) 0.0275(8) Uani 1 1 d . . . . .
C17 C 0.5784(2) 0.6935(4) 0.24396(15) 0.0253(8) Uani 1 1 d . . . . .
O11 O 0.71332(17) 0.5694(3) 0.45150(11) 0.0299(6) Uani 1 1 d . . . . .
O12 O 0.61457(19) 0.4538(3) 0.48482(12) 0.0395(7) Uani 1 1 d . . . . .
O13 O 0.65521(16) 0.7483(3) 0.26904(11) 0.0323(7) Uani 1 1 d . . . . .
O14 O 0.53750(18) 0.6889(3) 0.18830(11) 0.0339(7) Uani 1 1 d . . . . .
N21 N 0.74025(18) 0.9842(3) 0.37148(12) 0.0244(6) Uani 1 1 d . . . . .
C21 C 0.6830(2) 1.0495(4) 0.39549(15) 0.0268(8) Uani 1 1 d . . . . .
C22 C 0.6788(3) 1.1820(4) 0.39386(16) 0.0316(9) Uani 1 1 d . . . . .
H22 H 0.6373 1.2259 0.4107 0.038 Uiso 1 1 calc R U . . .
C23 C 0.7353(3) 1.2484(4) 0.36753(16) 0.0381(11) Uani 1 1 d . . . . .
H23 H 0.7334 1.3388 0.3660 0.046 Uiso 1 1 calc R U . . .
C24 C 0.7955(3) 1.1812(4) 0.34308(17) 0.0339(9) Uani 1 1 d . . . . .
H24 H 0.8351 1.2247 0.3245 0.041 Uiso 1 1 calc R U . . .
C25 C 0.7960(2) 1.0487(4) 0.34654(15) 0.0268(8) Uani 1 1 d . . . . .
C26 C 0.6270(2) 0.9664(4) 0.42554(15) 0.0285(9) Uani 1 1 d . . . . .
C27 C 0.8584(2) 0.9659(4) 0.32178(15) 0.0283(9) Uani 1 1 d . . . . .
O21 O 0.63033(17) 0.8482(3) 0.41647(11) 0.0290(6) Uani 1 1 d . . . . .
O22 O 0.58471(17) 1.0187(3) 0.45803(11) 0.0345(7) Uani 1 1 d . . . . .
O23 O 0.85540(18) 0.8475(3) 0.33102(12) 0.0320(6) Uani 1 1 d . . . . .
O24 O 0.90797(18) 1.0168(3) 0.29401(12) 0.0389(7) Uani 1 1 d . . . . .
N31 N 0.91815(19) 0.6436(3) 0.42405(12) 0.0200(6) Uani 1 1 d . . . . .
C31 C 0.9714(2) 0.6843(3) 0.47871(14) 0.0203(7) Uani 1 1 d . . . . .
C32 C 1.0624(2) 0.6474(3) 0.50190(14) 0.0218(7) Uani 1 1 d . . . . .
H32 H 1.0981 0.6752 0.5412 0.026 Uiso 1 1 calc R U . . .
C33 C 1.1010(2) 0.5690(3) 0.46698(15) 0.0230(7) Uani 1 1 d . . . . .
H33 H 1.1635 0.5430 0.4818 0.028 Uiso 1 1 calc R U . . .
C34 C 1.0465(2) 0.5299(3) 0.41024(15) 0.0223(7) Uani 1 1 d . . . . .
H34 H 1.0713 0.4779 0.3850 0.027 Uiso 1 1 calc R U . . .
C35 C 0.9548(2) 0.5679(3) 0.39063(14) 0.0201(7) Uani 1 1 d . . . . .
C36 C 0.9245(2) 0.7705(4) 0.51297(14) 0.0218(7) Uani 1 1 d . . . . .
C37 C 0.8880(2) 0.5247(3) 0.33067(14) 0.0224(7) Uani 1 1 d . . . . .
O31 O 0.84362(16) 0.8071(3) 0.48342(10) 0.0272(6) Uani 1 1 d . . . . .
O32 O 0.96599(17) 0.7982(3) 0.56670(11) 0.0310(6) Uani 1 1 d . . . . .
O33 O 0.80506(17) 0.5557(3) 0.32107(10) 0.0277(6) Uani 1 1 d . . . . .
O34 O 0.91930(18) 0.4622(3) 0.29459(11) 0.0317(6) Uani 1 1 d . . . . .
Co Co 0.75224(3) 0.53614(4) 0.12720(2) 0.01756(10) Uani 1 1 d . . . . .
N1 N 0.76673(19) 0.4039(3) 0.19005(12) 0.0214(6) Uani 1 1 d . . . . .
H1AN H 0.7827 0.3289 0.1761 0.026 Uiso 1 1 calc R U . . .
H1BN H 0.8123 0.4264 0.2242 0.026 Uiso 1 1 calc R U . . .
C1 C 0.6783(2) 0.3887(4) 0.20509(15) 0.0269(8) Uani 1 1 d . . . . .
H1AC H 0.6739 0.4527 0.2358 0.032 Uiso 1 1 calc R U . . .
H1BC H 0.6749 0.3028 0.2222 0.032 Uiso 1 1 calc R U . . .
C2 C 0.6009(2) 0.4066(4) 0.14708(16) 0.0282(8) Uani 1 1 d . . . . .
H2AC H 0.5982 0.3339 0.1191 0.034 Uiso 1 1 calc R U . . .
H2BC H 0.5413 0.4125 0.1562 0.034 Uiso 1 1 calc R U . . .
N2 N 0.61997(18) 0.5272(3) 0.11849(12) 0.0223(6) Uani 1 1 d . . . . .
H2AN H 0.6028 0.5953 0.1372 0.027 Uiso 1 1 calc R U . . .
H2BN H 0.5872 0.5288 0.0782 0.027 Uiso 1 1 calc R U . . .
N3 N 0.77470(19) 0.6717(3) 0.18966(12) 0.0201(6) Uani 1 1 d . . . . .
H3AN H 0.7444 0.6535 0.2175 0.024 Uiso 1 1 calc R U . . .
H3BN H 0.8360 0.6770 0.2096 0.024 Uiso 1 1 calc R U . . .
C3 C 0.7414(2) 0.7944(3) 0.15914(15) 0.0234(7) Uani 1 1 d . . . . .
H3AC H 0.7712 0.8665 0.1854 0.028 Uiso 1 1 calc R U . . .
H3BC H 0.6739 0.8016 0.1510 0.028 Uiso 1 1 calc R U . . .
C4 C 0.7660(3) 0.7961(4) 0.10031(15) 0.0257(8) Uani 1 1 d . . . . .
H4AC H 0.7370 0.8701 0.0752 0.031 Uiso 1 1 calc R U . . .
H4BC H 0.8336 0.8026 0.1086 0.031 Uiso 1 1 calc R U . . .
N4 N 0.7319(2) 0.6762(3) 0.06781(12) 0.0220(6) Uani 1 1 d . . . . .
H4AN H 0.7623 0.6600 0.0398 0.026 Uiso 1 1 calc R U . . .
H4BN H 0.6708 0.6833 0.0478 0.026 Uiso 1 1 calc R U . . .
N5 N 0.88461(19) 0.5277(3) 0.13405(12) 0.0219(6) Uani 1 1 d . . . . .
H5AN H 0.9021 0.5998 0.1184 0.026 Uiso 1 1 calc R U . . .
H5BN H 0.9182 0.5216 0.1741 0.026 Uiso 1 1 calc R U . . .
C5 C 0.9017(2) 0.4146(4) 0.09985(15) 0.0259(8) Uani 1 1 d . . . . .
H5AC H 0.9066 0.3368 0.1250 0.031 Uiso 1 1 calc R U . . .
H5BC H 0.9598 0.4253 0.0890 0.031 Uiso 1 1 calc R U . . .
C6 C 0.8215(2) 0.4046(4) 0.04307(15) 0.0251(8) Uani 1 1 d . . . . .
H6AC H 0.8223 0.4759 0.0149 0.030 Uiso 1 1 calc R U . . .
H6BC H 0.8243 0.3234 0.0217 0.030 Uiso 1 1 calc R U . . .
N6 N 0.73657(19) 0.4096(3) 0.06252(12) 0.0226(6) Uani 1 1 d . . . . .
H6AN H 0.7255 0.3318 0.0764 0.027 Uiso 1 1 calc R U . . .
H6BN H 0.6876 0.4308 0.0302 0.027 Uiso 1 1 calc R U . . .
O1 O 0.96403(19) 0.7840(3) 0.24249(15) 0.0393(7) Uani 1 1 d D . . . .
H01A H 0.943(3) 0.828(3) 0.2664(17) 0.059 Uiso 1 1 d D U . . .
H01B H 0.985(3) 0.834(3) 0.2205(17) 0.059 Uiso 1 1 d D U . . .
O2 O 0.7099(2) 1.1531(3) 0.09464(12) 0.0335(6) Uani 1 1 d D . . . .
H02A H 0.7656(11) 1.134(4) 0.1128(15) 0.050 Uiso 1 1 d D U . . .
H02B H 0.692(2) 1.113(4) 0.0608(10) 0.050 Uiso 1 1 d D U . . .
O3 O 1.12807(19) 0.6578(3) 0.30802(11) 0.0325(6) Uani 1 1 d D . . . .
H03A H 1.0755(13) 0.693(4) 0.2992(18) 0.049 Uiso 1 1 d D U . . .
H03B H 1.127(2) 0.601(3) 0.2816(14) 0.049 Uiso 1 1 d D U . . .
O4 O 0.5347(3) 0.7489(3) 0.01566(17) 0.0564(9) Uani 1 1 d D . . . .
H04A H 0.539(4) 0.737(5) -0.0201(10) 0.085 Uiso 1 1 d D U . . .
H04B H 0.504(3) 0.816(3) 0.017(2) 0.085 Uiso 1 1 d D U . . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
La O13 2.507(2) . ?
La O23 2.527(3) . ?
La O31 2.533(2) . ?
La O21 2.534(2) . ?
La O11 2.536(3) . ?
La O33 2.552(2) . ?
La N11 2.620(3) . ?
La N31 2.635(3) . ?
La N21 2.672(3) . ?
N11 C11 1.339(4) . ?
N11 C15 1.342(4) . ?
C11 C12 1.377(5) . ?
C11 C16 1.521(5) . ?
C12 C13 1.386(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.375(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.379(5) . ?
C14 H14 0.9500 . ?
C15 C17 1.515(5) . ?
C16 O12 1.251(4) . ?
C16 O11 1.256(4) . ?
C17 O14 1.244(4) . ?
C17 O13 1.275(4) . ?
N21 C25 1.337(4) . ?
N21 C21 1.345(4) . ?
C21 C22 1.393(6) . ?
C21 C26 1.518(5) . ?
C22 C23 1.375(6) . ?
C22 H22 0.9500 . ?
C23 C24 1.396(6) . ?
C23 H23 0.9500 . ?
C24 C25 1.394(6) . ?
C24 H24 0.9500 . ?
C25 C27 1.513(5) . ?
C26 O22 1.245(4) . ?
C26 O21 1.262(5) . ?
C27 O24 1.240(4) . ?
C27 O23 1.265(5) . ?
N31 C35 1.334(4) . ?
N31 C31 1.344(4) . ?
C31 C32 1.383(5) . ?
C31 C36 1.507(5) . ?
C32 C33 1.391(5) . ?
C32 H32 0.9500 . ?
C33 C34 1.381(5) . ?
C33 H33 0.9500 . ?
C34 C35 1.390(5) . ?
C34 H34 0.9500 . ?
C35 C37 1.517(5) . ?
C36 O32 1.240(4) . ?
C36 O31 1.275(4) . ?
C37 O34 1.253(4) . ?
C37 O33 1.257(4) . ?
Co N6 1.951(3) . ?
Co N2 1.962(3) . ?
Co N1 1.965(3) . ?
Co N4 1.965(3) . ?
Co N5 1.972(3) . ?
Co N3 1.975(3) . ?
N1 C1 1.491(4) . ?
N1 H1AN 0.9100 . ?
N1 H1BN 0.9100 . ?
C1 C2 1.504(5) . ?
C1 H1AC 0.9900 . ?
C1 H1BC 0.9900 . ?
C2 N2 1.492(5) . ?
C2 H2AC 0.9900 . ?
C2 H2BC 0.9900 . ?
N2 H2AN 0.9100 . ?
N2 H2BN 0.9100 . ?
N3 C3 1.481(4) . ?
N3 H3AN 0.9100 . ?
N3 H3BN 0.9100 . ?
C3 C4 1.500(5) . ?
C3 H3AC 0.9900 . ?
C3 H3BC 0.9900 . ?
C4 N4 1.477(5) . ?
C4 H4AC 0.9900 . ?
C4 H4BC 0.9900 . ?
N4 H4AN 0.9100 . ?
N4 H4BN 0.9100 . ?
N5 C5 1.487(4) . ?
N5 H5AN 0.9100 . ?
N5 H5BN 0.9100 . ?
C5 C6 1.502(5) . ?
C5 H5AC 0.9900 . ?
C5 H5BC 0.9900 . ?
C6 N6 1.484(4) . ?
C6 H6AC 0.9900 . ?
C6 H6BC 0.9900 . ?
N6 H6AN 0.9100 . ?
N6 H6BN 0.9100 . ?
O1 H01A 0.849(5) . ?
O1 H01B 0.850(5) . ?
O2 H02A 0.850(5) . ?
O2 H02B 0.851(5) . ?
O3 H03A 0.850(5) . ?
O3 H03B 0.850(5) . ?
O4 H04A 0.850(5) . ?
O4 H04B 0.850(5) . ?

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
O13 La O23 76.95(8) . . ?
O13 La O31 157.03(9) . . ?
O23 La O31 89.78(8) . . ?
O13 La O21 93.05(8) . . ?
O23 La O21 121.26(9) . . ?
O31 La O21 77.75(8) . . ?
O13 La O11 122.68(8) . . ?
O23 La O11 153.63(9) . . ?
O31 La O11 76.44(8) . . ?
O21 La O11 78.14(8) . . ?
O13 La O33 73.17(8) . . ?
O23 La O33 76.67(9) . . ?
O31 La O33 122.35(8) . . ?
O21 La O33 155.03(9) . . ?
O11 La O33 91.68(8) . . ?
O13 La N11 62.15(8) . . ?
O23 La N11 138.07(9) . . ?
O31 La N11 131.84(8) . . ?
O21 La N11 72.29(9) . . ?
O11 La N11 61.24(8) . . ?
O33 La N11 82.80(8) . . ?
O13 La N31 128.25(8) . . ?
O23 La N31 70.26(8) . . ?
O31 La N31 61.46(8) . . ?
O21 La N31 138.16(8) . . ?
O11 La N31 83.38(8) . . ?
O33 La N31 61.20(8) . . ?
N11 La N31 128.82(9) . . ?
O13 La N21 81.83(9) . . ?
O23 La N21 60.77(8) . . ?
O31 La N21 75.31(8) . . ?
O21 La N21 60.53(8) . . ?
O11 La N21 133.71(8) . . ?
O33 La N21 134.50(8) . . ?
N11 La N21 118.01(9) . . ?
N31 La N21 113.17(9) . . ?
C11 N11 C15 119.2(3) . . ?
C11 N11 La 119.9(2) . . ?
C15 N11 La 119.3(2) . . ?
N11 C11 C12 122.0(3) . . ?
N11 C11 C16 114.1(3) . . ?
C12 C11 C16 123.8(3) . . ?
C11 C12 C13 118.0(4) . . ?
C11 C12 H12 121.0 . . ?
C13 C12 H12 121.0 . . ?
C14 C13 C12 120.6(4) . . ?
C14 C13 H13 119.7 . . ?
C12 C13 H13 119.7 . . ?
C13 C14 C15 117.8(3) . . ?
C13 C14 H14 121.1 . . ?
C15 C14 H14 121.1 . . ?
N11 C15 C14 122.3(3) . . ?
N11 C15 C17 115.0(3) . . ?
C14 C15 C17 122.7(3) . . ?
O12 C16 O11 125.8(3) . . ?
O12 C16 C11 118.0(3) . . ?
O11 C16 C11 116.2(3) . . ?
O14 C17 O13 126.5(3) . . ?
O14 C17 C15 118.0(3) . . ?
O13 C17 C15 115.5(3) . . ?
C16 O11 La 125.4(2) . . ?
C17 O13 La 126.3(2) . . ?
C25 N21 C21 118.9(3) . . ?
C25 N21 La 120.5(2) . . ?
C21 N21 La 120.5(2) . . ?
N21 C21 C22 121.9(3) . . ?
N21 C21 C26 114.1(3) . . ?
C22 C21 C26 124.0(3) . . ?
C23 C22 C21 119.2(4) . . ?
C23 C22 H22 120.4 . . ?
C21 C22 H22 120.4 . . ?
C22 C23 C24 119.1(4) . . ?
C22 C23 H23 120.5 . . ?
C24 C23 H23 120.5 . . ?
C25 C24 C23 118.4(4) . . ?
C25 C24 H24 120.8 . . ?
C23 C24 H24 120.8 . . ?
N21 C25 C24 122.4(3) . . ?
N21 C25 C27 114.5(3) . . ?
C24 C25 C27 123.1(3) . . ?
O22 C26 O21 125.8(4) . . ?
O22 C26 C21 118.3(4) . . ?
O21 C26 C21 115.9(3) . . ?
O24 C27 O23 124.5(4) . . ?
O24 C27 C25 119.1(4) . . ?
O23 C27 C25 116.4(3) . . ?
C26 O21 La 127.1(2) . . ?
C27 O23 La 127.6(2) . . ?
C35 N31 C31 119.0(3) . . ?
C35 N31 La 120.4(2) . . ?
C31 N31 La 120.3(2) . . ?
N31 C31 C32 121.9(3) . . ?
N31 C31 C36 115.4(3) . . ?
C32 C31 C36 122.7(3) . . ?
C31 C32 C33 119.2(3) . . ?
C31 C32 H32 120.4 . . ?
C33 C32 H32 120.4 . . ?
C34 C33 C32 118.6(3) . . ?
C34 C33 H33 120.7 . . ?
C32 C33 H33 120.7 . . ?
C33 C34 C35 119.0(3) . . ?
C33 C34 H34 120.5 . . ?
C35 C34 H34 120.5 . . ?
N31 C35 C34 122.2(3) . . ?
N31 C35 C37 114.6(3) . . ?
C34 C35 C37 123.1(3) . . ?
O32 C36 O31 125.8(3) . . ?
O32 C36 C31 118.5(3) . . ?
O31 C36 C31 115.7(3) . . ?
O34 C37 O33 125.2(3) . . ?
O34 C37 C35 118.1(3) . . ?
O33 C37 C35 116.8(3) . . ?
C36 O31 La 126.6(2) . . ?
C37 O33 La 124.5(2) . . ?
N6 Co N2 89.85(12) . . ?
N6 Co N1 92.10(12) . . ?
N2 Co N1 86.07(12) . . ?
N6 Co N4 91.48(12) . . ?
N2 Co N4 91.02(12) . . ?
N1 Co N4 175.38(12) . . ?
N6 Co N5 85.63(12) . . ?
N2 Co N5 174.54(12) . . ?
N1 Co N5 91.03(12) . . ?
N4 Co N5 92.15(12) . . ?
N6 Co N3 175.41(12) . . ?
N2 Co N3 93.55(12) . . ?
N1 Co N3 91.21(12) . . ?
N4 Co N3 85.39(12) . . ?
N5 Co N3 91.13(12) . . ?
C1 N1 Co 109.3(2) . . ?
C1 N1 H1AN 109.8 . . ?
Co N1 H1AN 109.8 . . ?
C1 N1 H1BN 109.8 . . ?
Co N1 H1BN 109.8 . . ?
H1AN N1 H1BN 108.3 . . ?
N1 C1 C2 107.8(3) . . ?
N1 C1 H1AC 110.1 . . ?
C2 C1 H1AC 110.1 . . ?
N1 C1 H1BC 110.1 . . ?
C2 C1 H1BC 110.1 . . ?
H1AC C1 H1BC 108.5 . . ?
N2 C2 C1 106.9(3) . . ?
N2 C2 H2AC 110.3 . . ?
C1 C2 H2AC 110.3 . . ?
N2 C2 H2BC 110.3 . . ?
C1 C2 H2BC 110.3 . . ?
H2AC C2 H2BC 108.6 . . ?
C2 N2 Co 108.7(2) . . ?
C2 N2 H2AN 109.9 . . ?
Co N2 H2AN 109.9 . . ?
C2 N2 H2BN 109.9 . . ?
Co N2 H2BN 109.9 . . ?
H2AN N2 H2BN 108.3 . . ?
C3 N3 Co 108.8(2) . . ?
C3 N3 H3AN 109.9 . . ?
Co N3 H3AN 109.9 . . ?
C3 N3 H3BN 109.9 . . ?
Co N3 H3BN 109.9 . . ?
H3AN N3 H3BN 108.3 . . ?
N3 C3 C4 107.1(3) . . ?
N3 C3 H3AC 110.3 . . ?
C4 C3 H3AC 110.3 . . ?
N3 C3 H3BC 110.3 . . ?
C4 C3 H3BC 110.3 . . ?
H3AC C3 H3BC 108.6 . . ?
N4 C4 C3 107.4(3) . . ?
N4 C4 H4AC 110.2 . . ?
C3 C4 H4AC 110.2 . . ?
N4 C4 H4BC 110.2 . . ?
C3 C4 H4BC 110.2 . . ?
H4AC C4 H4BC 108.5 . . ?
C4 N4 Co 109.2(2) . . ?
C4 N4 H4AN 109.8 . . ?
Co N4 H4AN 109.8 . . ?
C4 N4 H4BN 109.8 . . ?
Co N4 H4BN 109.8 . . ?
H4AN N4 H4BN 108.3 . . ?
C5 N5 Co 109.0(2) . . ?
C5 N5 H5AN 109.9 . . ?
Co N5 H5AN 109.9 . . ?
C5 N5 H5BN 109.9 . . ?
Co N5 H5BN 109.9 . . ?
H5AN N5 H5BN 108.3 . . ?
N5 C5 C6 106.8(3) . . ?
N5 C5 H5AC 110.4 . . ?
C6 C5 H5AC 110.4 . . ?
N5 C5 H5BC 110.4 . . ?
C6 C5 H5BC 110.4 . . ?
H5AC C5 H5BC 108.6 . . ?
N6 C6 C5 107.1(3) . . ?
N6 C6 H6AC 110.3 . . ?
C5 C6 H6AC 110.3 . . ?
N6 C6 H6BC 110.3 . . ?
C5 C6 H6BC 110.3 . . ?
H6AC C6 H6BC 108.5 . . ?
C6 N6 Co 109.2(2) . . ?
C6 N6 H6AN 109.8 . . ?
Co N6 H6AN 109.8 . . ?
C6 N6 H6BN 109.8 . . ?
Co N6 H6BN 109.8 . . ?
H6AN N6 H6BN 108.3 . . ?
H01A O1 H01B 108.6(13) . . ?
H02A O2 H02B 109.2(13) . . ?
H03A O3 H03B 109.1(13) . . ?
H04A O4 H04B 110.3(14) . . ?

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
C15 N11 C11 C12 -2.8(5) . . . . ?
La N11 C11 C12 162.4(3) . . . . ?
C15 N11 C11 C16 178.2(3) . . . . ?
La N11 C11 C16 -16.6(4) . . . . ?
N11 C11 C12 C13 2.3(7) . . . . ?
C16 C11 C12 C13 -178.9(4) . . . . ?
C11 C12 C13 C14 0.8(8) . . . . ?
C12 C13 C14 C15 -3.1(7) . . . . ?
C11 N11 C15 C14 0.3(5) . . . . ?
La N11 C15 C14 -165.0(3) . . . . ?
C11 N11 C15 C17 -179.5(3) . . . . ?
La N11 C15 C17 15.3(4) . . . . ?
C13 C14 C15 N11 2.7(6) . . . . ?
C13 C14 C15 C17 -177.6(4) . . . . ?
N11 C11 C16 O12 -175.4(3) . . . . ?
C12 C11 C16 O12 5.7(6) . . . . ?
N11 C11 C16 O11 4.5(5) . . . . ?
C12 C11 C16 O11 -174.5(4) . . . . ?
N11 C15 C17 O14 162.9(3) . . . . ?
C14 C15 C17 O14 -16.9(5) . . . . ?
N11 C15 C17 O13 -14.4(5) . . . . ?
C14 C15 C17 O13 165.9(3) . . . . ?
O12 C16 O11 La -169.3(3) . . . . ?
C11 C16 O11 La 10.9(5) . . . . ?
O14 C17 O13 La -170.2(3) . . . . ?
C15 C17 O13 La 6.8(4) . . . . ?
C25 N21 C21 C22 1.5(5) . . . . ?
La N21 C21 C22 178.2(3) . . . . ?
C25 N21 C21 C26 -176.8(3) . . . . ?
La N21 C21 C26 -0.1(4) . . . . ?
N21 C21 C22 C23 -0.7(5) . . . . ?
C26 C21 C22 C23 177.4(3) . . . . ?
C21 C22 C23 C24 0.0(5) . . . . ?
C22 C23 C24 C25 -0.2(5) . . . . ?
C21 N21 C25 C24 -1.7(5) . . . . ?
La N21 C25 C24 -178.4(3) . . . . ?
C21 N21 C25 C27 179.1(3) . . . . ?
La N21 C25 C27 2.5(4) . . . . ?
C23 C24 C25 N21 1.0(5) . . . . ?
C23 C24 C25 C27 -179.9(3) . . . . ?
N21 C21 C26 O22 167.6(3) . . . . ?
C22 C21 C26 O22 -10.6(5) . . . . ?
N21 C21 C26 O21 -10.2(4) . . . . ?
C22 C21 C26 O21 171.6(3) . . . . ?
N21 C25 C27 O24 175.0(3) . . . . ?
C24 C25 C27 O24 -4.2(5) . . . . ?
N21 C25 C27 O23 -4.6(4) . . . . ?
C24 C25 C27 O23 176.2(3) . . . . ?
O22 C26 O21 La -160.1(3) . . . . ?
C21 C26 O21 La 17.5(4) . . . . ?
O24 C27 O23 La -174.6(2) . . . . ?
C25 C27 O23 La 5.1(4) . . . . ?
C35 N31 C31 C32 -1.6(5) . . . . ?
La N31 C31 C32 -175.6(2) . . . . ?
C35 N31 C31 C36 179.4(3) . . . . ?
La N31 C31 C36 5.4(4) . . . . ?
N31 C31 C32 C33 2.0(5) . . . . ?
C36 C31 C32 C33 -179.1(3) . . . . ?
C31 C32 C33 C34 -0.5(5) . . . . ?
C32 C33 C34 C35 -1.3(5) . . . . ?
C31 N31 C35 C34 -0.3(5) . . . . ?
La N31 C35 C34 173.7(2) . . . . ?
C31 N31 C35 C37 178.4(3) . . . . ?
La N31 C35 C37 -7.6(4) . . . . ?
C33 C34 C35 N31 1.8(5) . . . . ?
C33 C34 C35 C37 -176.8(3) . . . . ?
N31 C31 C36 O32 170.9(3) . . . . ?
C32 C31 C36 O32 -8.1(5) . . . . ?
N31 C31 C36 O31 -8.0(4) . . . . ?
C32 C31 C36 O31 173.0(3) . . . . ?
N31 C35 C37 O34 174.1(3) . . . . ?
C34 C35 C37 O34 -7.2(5) . . . . ?
N31 C35 C37 O33 -5.4(5) . . . . ?
C34 C35 C37 O33 173.2(3) . . . . ?
O32 C36 O31 La -171.4(3) . . . . ?
C31 C36 O31 La 7.4(4) . . . . ?
O34 C37 O33 La -162.4(3) . . . . ?
C35 C37 O33 La 17.1(4) . . . . ?
Co N1 C1 C2 36.1(3) . . . . ?
N1 C1 C2 N2 -49.9(4) . . . . ?
C1 C2 N2 Co 40.6(3) . . . . ?
Co N3 C3 C4 -39.3(3) . . . . ?
N3 C3 C4 N4 51.2(4) . . . . ?
C3 C4 N4 Co -39.1(3) . . . . ?
Co N5 C5 C6 38.4(3) . . . . ?
N5 C5 C6 N6 -51.2(4) . . . . ?
C5 C6 N6 Co 40.3(3) . . . . ?

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
N1 H1AN O3 0.91 2.22 3.032(4) 149.1 2_745
N1 H1AN O2 0.91 2.63 3.369(4) 139.4 1_545
N1 H1BN O34 0.91 1.96 2.865(4) 173.7 .
N1 H1BN O33 0.91 2.63 3.294(4) 130.4 .
N2 H2AN O14 0.91 2.00 2.861(4) 157.1 .
N2 H2BN O22 0.91 2.50 3.089(4) 122.9 2_645
N3 H3AN O13 0.91 2.27 3.030(3) 140.7 .
N3 H3AN O33 0.91 2.50 3.151(4) 129.1 .
N3 H3BN O1 0.91 2.18 3.013(4) 151.8 .
N4 H4AN O31 0.91 2.06 2.927(3) 158.8 4_575
N4 H4BN O4 0.91 2.10 2.981(5) 163.5 .
N5 H5AN O32 0.91 2.04 2.893(4) 155.3 4_575
N5 H5BN O24 0.91 2.52 3.099(4) 121.5 2_745
N6 H6AN O2 0.91 1.95 2.852(4) 169.7 1_545
N6 H6BN O22 0.91 1.98 2.892(4) 177.4 4_575
O1 H01A O24 0.849(5) 2.19(2) 2.947(4) 148(3) .
O1 H01A O23 0.849(5) 2.271(19) 3.040(4) 151(3) .
O1 H01B O34 0.850(5) 2.08(2) 2.872(4) 154(5) 2_755
O2 H02A O3 0.850(5) 2.06(2) 2.793(4) 144(3) 2_755
O2 H02B O12 0.851(5) 1.926(12) 2.745(4) 161(3) 4_575
O3 H03A O1 0.850(5) 2.04(2) 2.832(4) 154(4) .
O3 H03B O24 0.850(5) 1.875(16) 2.682(4) 158(4) 2_745
O4 H04A O21 0.850(5) 2.45(3) 3.201(4) 147(4) 4_575
O4 H04B O12 0.850(5) 2.304(19) 3.123(4) 162(5) 2_655

_refine_diff_density_max         2.882
_refine_diff_density_min         -0.713
_refine_diff_density_rms         0.146

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_777294
_database_code_depnum_ccdc_archive 'CCDC 777294'
_audit_update_record             
;
2017-03-15 deposited with the CCDC.
2017-03-29 downloaded from the CCDC.
;
#data_dcola

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            '2[La(dipic)3] 2[CoEn3] * 13(H2O)'
_chemical_melting_point          ?
_chemical_formula_moiety         
'2(C21 H9 La N3 O12), 2(C6 H24 Co N6), 13(H2 O)'
_chemical_formula_sum            'C54 H92 Co2 La2 N18 O37'
_chemical_formula_weight         1981.13

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'
Co Co 0.3494 0.9721 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_H-M_alt        'P 21'
_space_group_name_Hall           'P 2yb'

_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+1/2, -z'

_cell_length_a                   10.6171(5)
_cell_length_b                   21.464(1)
_cell_length_c                   16.9092(9)
_cell_angle_alpha                90
_cell_angle_beta                 96.623(1)
_cell_angle_gamma                90
_cell_volume                     3827.6(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8192
_cell_measurement_theta_min      2.51
_cell_measurement_theta_max      37.1

_exptl_crystal_description       prism
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.719
_exptl_crystal_F_000             2012
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.380
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    1.623
_shelx_estimated_absorpt_T_min   0.578
_shelx_estimated_absorpt_T_max   0.781
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.59
_exptl_absorpt_correction_T_max  0.79
_exptl_absorpt_process_details   
'SADABS - Bruker area detector absorption corrections'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'normal-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Bruker AXS CCD'
_diffrn_measurement_method       'ω scans'
_diffrn_reflns_number            79759
_diffrn_reflns_av_unetI/netI     0.0458
_diffrn_reflns_av_R_equivalents  0.0270
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_theta_min         1.212
_diffrn_reflns_theta_max         37.586
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.994
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.994
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.957
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             38782
_reflns_number_gt                33861
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.887
_reflns_Friedel_fraction_max     0.919
_reflns_Friedel_fraction_full    0.989

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.

 Atom O13 (water molecule) disordered between two positions and
 refined with constrained thermal parameters. No hydrogen atoms
 were located at this atom.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL, v. 5.1'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  'SHELXL-2014/7 (Sheldrick, 2014)'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0280P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
;
 Flack x determined using 14250 quotients [(I+)-(I-)]/[(I+)+(I-)]
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.035(3)
_chemical_absolute_configuration ad
_refine_ls_number_reflns         38782
_refine_ls_number_parameters     1094
_refine_ls_number_restraints     37
_refine_ls_R_factor_all          0.0388
_refine_ls_R_factor_gt           0.0299
_refine_ls_wR_factor_ref         0.0628
_refine_ls_wR_factor_gt          0.0603
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      1.000
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

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
La1 La 0.60931(2) 0.00000(2) 0.25213(2) 0.01261(3) Uani 1 1 d . . . . .
N111 N 0.73469(19) 0.00640(10) 0.39601(12) 0.0151(4) Uani 1 1 d . . . . .
C111 C 0.7044(2) -0.03235(12) 0.45259(16) 0.0168(5) Uani 1 1 d . . . . .
C112 C 0.7747(3) -0.03489(14) 0.52718(18) 0.0246(6) Uani 1 1 d . . . . .
H112 H 0.7523 -0.0630 0.5666 0.029 Uiso 1 1 calc R U . . .
C113 C 0.8783(3) 0.00450(15) 0.54290(17) 0.0259(6) Uani 1 1 d . . . . .
H113 H 0.9282 0.0034 0.5933 0.031 Uiso 1 1 calc R U . . .
C114 C 0.9084(3) 0.04542(14) 0.48465(17) 0.0210(5) Uani 1 1 d . . . . .
H114 H 0.9785 0.0730 0.4944 0.025 Uiso 1 1 calc R U . . .
C115 C 0.8336(2) 0.04510(12) 0.41160(16) 0.0166(4) Uani 1 1 d . . . . .
C116 C 0.5915(2) -0.07433(12) 0.42903(16) 0.0168(5) Uani 1 1 d . . . . .
C117 C 0.8569(2) 0.08781(12) 0.34351(16) 0.0163(5) Uani 1 1 d . . . . .
O111 O 0.54221(18) -0.07138(9) 0.35729(12) 0.0193(4) Uani 1 1 d . . . . .
O112 O 0.5574(2) -0.11019(9) 0.48080(13) 0.0213(4) Uani 1 1 d . . . . .
O113 O 0.79744(19) 0.07351(10) 0.27596(12) 0.0192(4) Uani 1 1 d . . . . .
O114 O 0.9307(2) 0.13221(10) 0.35760(14) 0.0249(4) Uani 1 1 d . . . . .
N121 N 0.7336(2) -0.02358(10) 0.12651(13) 0.0164(4) Uani 1 1 d . . . . .
C121 C 0.8149(2) -0.07177(13) 0.12912(17) 0.0191(5) Uani 1 1 d . . . . .
C122 C 0.8814(3) -0.08638(15) 0.0654(2) 0.0269(6) Uani 1 1 d . . . . .
H122 H 0.9368 -0.1213 0.0680 0.032 Uiso 1 1 calc R U . . .
C123 C 0.8655(3) -0.04941(17) -0.0015(2) 0.0301(7) Uani 1 1 d . . . . .
H123 H 0.9112 -0.0580 -0.0453 0.036 Uiso 1 1 calc R U . . .
C124 C 0.7816(3) 0.00088(15) -0.00423(17) 0.0249(5) Uani 1 1 d . . . . .
H124 H 0.7689 0.0269 -0.0499 0.030 Uiso 1 1 calc R U . . .
C125 C 0.7168(3) 0.01200(12) 0.06180(16) 0.0179(5) Uani 1 1 d . . . . .
C126 C 0.8274(3) -0.10907(14) 0.2063(2) 0.0221(6) Uani 1 1 d . . . . .
C127 C 0.6228(3) 0.06485(12) 0.06454(17) 0.0186(5) Uani 1 1 d . . . . .
O121 O 0.7656(2) -0.08971(10) 0.26004(13) 0.0241(4) Uani 1 1 d . . . . .
O122 O 0.8982(2) -0.15600(11) 0.21122(17) 0.0343(6) Uani 1 1 d . . . . .
O123 O 0.56921(19) 0.06864(9) 0.12837(12) 0.0184(4) Uani 1 1 d . . . . .
O124 O 0.6034(2) 0.09986(10) 0.00639(13) 0.0262(4) Uani 1 1 d . . . . .
N131 N 0.35948(19) 0.00840(10) 0.24245(12) 0.0133(4) Uani 1 1 d . . . . .
C131 C 0.2865(2) -0.03681(12) 0.20777(15) 0.0145(4) Uani 1 1 d . . . . .
C132 C 0.1554(3) -0.03716(13) 0.20746(17) 0.0195(5) Uani 1 1 d . . . . .
H132 H 0.1054 -0.0699 0.1824 0.023 Uiso 1 1 calc R U . . .
C133 C 0.0996(3) 0.01160(13) 0.24475(19) 0.0234(6) Uani 1 1 d . . . . .
H133 H 0.0103 0.0126 0.2457 0.028 Uiso 1 1 calc R U . . .
C134 C 0.1755(3) 0.05887(13) 0.28060(17) 0.0195(5) Uani 1 1 d . . . . .
H134 H 0.1392 0.0926 0.3065 0.023 Uiso 1 1 calc R U . . .
C135 C 0.3058(2) 0.05584(11) 0.27782(15) 0.0145(4) Uani 1 1 d . . . . .
C136 C 0.3580(2) -0.08713(12) 0.16894(15) 0.0151(4) Uani 1 1 d . . . . .
C137 C 0.3972(2) 0.10487(11) 0.31373(15) 0.0140(4) Uani 1 1 d . . . . .
O131 O 0.47540(18) -0.07942(9) 0.16991(13) 0.0199(4) Uani 1 1 d . . . . .
O132 O 0.29591(18) -0.13322(9) 0.13928(12) 0.0198(4) Uani 1 1 d . . . . .
O133 O 0.51300(17) 0.09547(9) 0.31007(11) 0.0160(3) Uani 1 1 d . . . . .
O134 O 0.34958(19) 0.15256(9) 0.34211(12) 0.0194(4) Uani 1 1 d . . . . .
La2 La 0.69672(2) 0.48867(2) 0.29633(2) 0.01384(3) Uani 1 1 d . . . . .
N211 N 0.8397(2) 0.55029(10) 0.20485(14) 0.0165(4) Uani 1 1 d . . . . .
C211 C 0.8384(2) 0.53468(12) 0.12812(16) 0.0169(4) Uani 1 1 d . . . . .
C212 C 0.9156(3) 0.56394(13) 0.07808(17) 0.0203(5) Uani 1 1 d . . . . .
H212 H 0.9148 0.5514 0.0241 0.024 Uiso 1 1 calc R U . . .
C213 C 0.9934(3) 0.61171(15) 0.10917(18) 0.0253(6) Uani 1 1 d . . . . .
H213 H 1.0477 0.6323 0.0767 0.030 Uiso 1 1 calc R U . . .
C214 C 0.9921(3) 0.62943(15) 0.18798(19) 0.0248(6) Uani 1 1 d . . . . .
H214 H 1.0432 0.6630 0.2097 0.030 Uiso 1 1 calc R U . . .
C215 C 0.9140(3) 0.59694(13) 0.23454(17) 0.0179(5) Uani 1 1 d . . . . .
C216 C 0.7462(2) 0.48334(12) 0.09896(15) 0.0176(4) Uani 1 1 d . . . . .
C217 C 0.9056(3) 0.61249(14) 0.32110(18) 0.0219(5) Uani 1 1 d . . . . .
O211 O 0.69140(19) 0.45535(9) 0.15173(12) 0.0198(4) Uani 1 1 d . . . . .
O212 O 0.7306(2) 0.47194(9) 0.02616(12) 0.0229(4) Uani 1 1 d . . . . .
O213 O 0.8305(2) 0.58011(10) 0.35653(12) 0.0230(4) Uani 1 1 d . . . . .
O214 O 0.9717(3) 0.65646(12) 0.35155(15) 0.0384(6) Uani 1 1 d . . . . .
N221 N 0.4499(2) 0.47469(11) 0.26644(14) 0.0200(4) Uani 1 1 d . . . . .
C221 C 0.3972(3) 0.42007(15) 0.28056(18) 0.0244(6) Uani 1 1 d . . . . .
C222 C 0.2666(3) 0.4134(2) 0.2788(2) 0.0365(8) Uani 1 1 d . . . . .
H222 H 0.2298 0.3743 0.2887 0.044 Uiso 1 1 calc R U . . .
C223 C 0.1915(3) 0.4663(2) 0.2619(3) 0.0478(11) Uani 1 1 d . . . . .
H223 H 0.1018 0.4633 0.2591 0.057 Uiso 1 1 calc R U . . .
C224 C 0.2471(3) 0.5223(2) 0.2496(2) 0.0394(9) Uani 1 1 d . . . . .
H224 H 0.1968 0.5586 0.2393 0.047 Uiso 1 1 calc R U . . .
C225 C 0.3776(3) 0.52528(16) 0.25226(18) 0.0255(6) Uani 1 1 d . . . . .
C226 C 0.4898(3) 0.36659(14) 0.30106(19) 0.0250(6) Uani 1 1 d . . . . .
C227 C 0.4463(3) 0.58580(15) 0.24224(18) 0.0274(6) Uani 1 1 d . . . . .
O221 O 0.6045(2) 0.37909(9) 0.29134(13) 0.0229(4) Uani 1 1 d . . . . .
O222 O 0.4487(3) 0.31674(12) 0.32372(17) 0.0398(6) Uani 1 1 d . . . . .
O223 O 0.5662(2) 0.58285(10) 0.24455(14) 0.0281(5) Uani 1 1 d . . . . .
O224 O 0.3840(3) 0.63479(13) 0.23661(17) 0.0469(8) Uani 1 1 d . . . . .
N231 N 0.7775(2) 0.44308(11) 0.43647(14) 0.0170(4) Uani 1 1 d . . . . .
C231 C 0.8668(3) 0.39883(13) 0.44406(17) 0.0207(5) Uani 1 1 d . . . . .
C232 C 0.9023(3) 0.36842(16) 0.51553(19) 0.0301(7) Uani 1 1 d . . . . .
H232 H 0.9657 0.3370 0.5194 0.036 Uiso 1 1 calc R U . . .
C233 C 0.8421(3) 0.38524(17) 0.5819(2) 0.0323(7) Uani 1 1 d . . . . .
H233 H 0.8644 0.3653 0.6318 0.039 Uiso 1 1 calc R U . . .
C234 C 0.7498(3) 0.43110(14) 0.57422(18) 0.0247(6) Uani 1 1 d . . . . .
H234 H 0.7080 0.4432 0.6185 0.030 Uiso 1 1 calc R U . . .
C235 C 0.7196(3) 0.45920(12) 0.50024(16) 0.0184(5) Uani 1 1 d . . . . .
C236 C 0.9258(3) 0.38498(14) 0.36873(17) 0.0215(5) Uani 1 1 d . . . . .
C237 C 0.6229(2) 0.51081(12) 0.48618(16) 0.0172(5) Uani 1 1 d . . . . .
O231 O 0.89109(19) 0.41997(10) 0.30950(13) 0.0222(4) Uani 1 1 d . . . . .
O232 O 1.0021(2) 0.34163(12) 0.36881(14) 0.0317(5) Uani 1 1 d . . . . .
O233 O 0.59345(19) 0.52764(9) 0.41376(12) 0.0181(4) Uani 1 1 d . . . . .
O234 O 0.5832(2) 0.53539(10) 0.54506(13) 0.0247(4) Uani 1 1 d . . . . .
Co1 Co 0.43112(3) 0.21635(2) 0.55726(2) 0.01357(6) Uani 1 1 d . . . . .
N11 N 0.3045(2) 0.15475(10) 0.51281(13) 0.0156(4) Uani 1 1 d . . . . .
H11C H 0.3356 0.1332 0.4730 0.019 Uiso 1 1 calc R U . . .
H11D H 0.2893 0.1271 0.5514 0.019 Uiso 1 1 calc R U . . .
C11 C 0.1834(2) 0.18611(13) 0.48107(17) 0.0193(5) Uani 1 1 d . . . . .
H11A H 0.1256 0.1882 0.5229 0.023 Uiso 1 1 calc R U . . .
H11B H 0.1409 0.1623 0.4354 0.023 Uiso 1 1 calc R U . . .
C12 C 0.2144(3) 0.25065(12) 0.45495(16) 0.0191(5) Uani 1 1 d . . . . .
H12A H 0.2560 0.2490 0.4055 0.023 Uiso 1 1 calc R U . . .
H12B H 0.1363 0.2760 0.4448 0.023 Uiso 1 1 calc R U . . .
N12 N 0.3023(2) 0.27819(11) 0.52176(13) 0.0178(4) Uani 1 1 d . . . . .
H12C H 0.2581 0.2889 0.5628 0.021 Uiso 1 1 calc R U . . .
H12D H 0.3397 0.3131 0.5047 0.021 Uiso 1 1 calc R U . . .
N13 N 0.3688(2) 0.21086(11) 0.66271(13) 0.0198(4) Uani 1 1 d . . . . .
H13C H 0.2826 0.2086 0.6568 0.024 Uiso 1 1 calc R U . . .
H13D H 0.3999 0.1759 0.6885 0.024 Uiso 1 1 calc R U . . .
C13 C 0.4116(3) 0.26758(16) 0.71032(18) 0.0267(6) Uani 1 1 d . . . . .
H13A H 0.4089 0.2596 0.7678 0.032 Uiso 1 1 calc R U . . .
H13B H 0.3554 0.3033 0.6943 0.032 Uiso 1 1 calc R U . . .
C14 C 0.5450(3) 0.28170(15) 0.69440(18) 0.0262(6) Uani 1 1 d . . . . .
H14A H 0.5707 0.3235 0.7153 0.031 Uiso 1 1 calc R U . . .
H14B H 0.6043 0.2505 0.7209 0.031 Uiso 1 1 calc R U . . .
N14 N 0.5480(2) 0.27966(11) 0.60662(14) 0.0183(4) Uani 1 1 d . . . . .
H14C H 0.6282 0.2709 0.5959 0.022 Uiso 1 1 calc R U . . .
H14D H 0.5260 0.3176 0.5854 0.022 Uiso 1 1 calc R U . . .
N15 N 0.5580(2) 0.14987(10) 0.58201(14) 0.0179(4) Uani 1 1 d . . . . .
H15C H 0.6125 0.1611 0.6252 0.021 Uiso 1 1 calc R U . . .
H15D H 0.5183 0.1141 0.5941 0.021 Uiso 1 1 calc R U . . .
C15 C 0.6307(3) 0.13864(14) 0.51269(18) 0.0237(6) Uani 1 1 d . . . . .
H15A H 0.5880 0.1061 0.4777 0.028 Uiso 1 1 calc R U . . .
H15B H 0.7173 0.1240 0.5317 0.028 Uiso 1 1 calc R U . . .
C16 C 0.6374(3) 0.19884(15) 0.46685(19) 0.0243(6) Uani 1 1 d . . . . .
H16A H 0.6960 0.2286 0.4969 0.029 Uiso 1 1 calc R U . . .
H16B H 0.6676 0.1909 0.4145 0.029 Uiso 1 1 calc R U . . .
N16 N 0.5054(2) 0.22424(11) 0.45631(14) 0.0186(4) Uani 1 1 d . . . . .
H16C H 0.4575 0.2028 0.4173 0.022 Uiso 1 1 calc R U . . .
H16D H 0.5067 0.2650 0.4416 0.022 Uiso 1 1 calc R U . . .
Co2 Co 0.63504(3) 0.28131(2) 0.07102(2) 0.01245(6) Uani 1 1 d . . . . .
N21 N 0.5092(2) 0.21785(10) 0.09222(13) 0.0169(4) Uani 1 1 d . . . . .
H21C H 0.4319 0.2282 0.0666 0.020 Uiso 1 1 calc R U . . .
H21D H 0.5319 0.1802 0.0736 0.020 Uiso 1 1 calc R U . . .
C21 C 0.5019(3) 0.21392(14) 0.17922(16) 0.0212(5) Uani 1 1 d . . . . .
H21A H 0.4640 0.1737 0.1927 0.025 Uiso 1 1 calc R U . . .
H21B H 0.4488 0.2481 0.1965 0.025 Uiso 1 1 calc R U . . .
C22 C 0.6358(3) 0.21926(14) 0.21991(17) 0.0228(5) Uani 1 1 d . . . . .
H22A H 0.6351 0.2241 0.2781 0.027 Uiso 1 1 calc R U . . .
H22B H 0.6847 0.1813 0.2101 0.027 Uiso 1 1 calc R U . . .
N22 N 0.6945(2) 0.27525(11) 0.18611(13) 0.0174(4) Uani 1 1 d . . . . .
H22C H 0.7805 0.2718 0.1934 0.021 Uiso 1 1 calc R U . . .
H22D H 0.6723 0.3102 0.2115 0.021 Uiso 1 1 calc R U . . .
N23 N 0.7570(2) 0.21768(10) 0.04694(13) 0.0150(4) Uani 1 1 d . . . . .
H23C H 0.7571 0.1859 0.0825 0.018 Uiso 1 1 calc R U . . .
H23D H 0.7340 0.2020 -0.0026 0.018 Uiso 1 1 calc R U . . .
C23 C 0.8860(2) 0.24507(12) 0.05094(16) 0.0168(4) Uani 1 1 d . . . . .
H23A H 0.9411 0.2189 0.0211 0.020 Uiso 1 1 calc R U . . .
H23B H 0.9247 0.2481 0.1069 0.020 Uiso 1 1 calc R U . . .
C24 C 0.8701(3) 0.30895(12) 0.01409(16) 0.0176(5) Uani 1 1 d . . . . .
H24A H 0.9502 0.3328 0.0238 0.021 Uiso 1 1 calc R U . . .
H24B H 0.8463 0.3056 -0.0441 0.021 Uiso 1 1 calc R U . . .
N24 N 0.7682(2) 0.34037(10) 0.05215(14) 0.0160(4) Uani 1 1 d . . . . .
H24C H 0.7344 0.3717 0.0201 0.019 Uiso 1 1 calc R U . . .
H24D H 0.8014 0.3575 0.0992 0.019 Uiso 1 1 calc R U . . .
N25 N 0.5609(2) 0.28677(10) -0.04115(13) 0.0158(4) Uani 1 1 d . . . . .
H25C H 0.6168 0.3053 -0.0706 0.019 Uiso 1 1 calc R U . . .
H25D H 0.5439 0.2479 -0.0610 0.019 Uiso 1 1 calc R U . . .
C25 C 0.4416(2) 0.32394(13) -0.04596(17) 0.0181(5) Uani 1 1 d . . . . .
H25A H 0.3709 0.2978 -0.0316 0.022 Uiso 1 1 calc R U . . .
H25B H 0.4192 0.3398 -0.1007 0.022 Uiso 1 1 calc R U . . .
C26 C 0.4651(3) 0.37752(12) 0.01172(17) 0.0196(5) Uani 1 1 d . . . . .
H26A H 0.5250 0.4076 -0.0078 0.023 Uiso 1 1 calc R U . . .
H26B H 0.3847 0.3995 0.0175 0.023 Uiso 1 1 calc R U . . .
N26 N 0.5197(2) 0.35087(10) 0.08968(14) 0.0165(4) Uani 1 1 d . . . . .
H26C H 0.4562 0.3368 0.1169 0.020 Uiso 1 1 calc R U . . .
H26D H 0.5632 0.3809 0.1195 0.020 Uiso 1 1 calc R U . . .
O01 O 0.2472(2) -0.29735(11) 0.12157(13) 0.0266(4) Uani 1 1 d D . . . .
H011 H 0.206(3) -0.2693(14) 0.1428(19) 0.040 Uiso 1 1 d D U . . .
H012 H 0.289(3) -0.3193(15) 0.1572(15) 0.040 Uiso 1 1 d D U . . .
O02 O 0.8692(2) 0.11691(11) 0.13527(13) 0.0249(4) Uani 1 1 d D . . . .
H021 H 0.858(3) 0.1007(18) 0.1796(12) 0.037 Uiso 1 1 d D U . . .
H022 H 0.9471(11) 0.1230(19) 0.132(2) 0.037 Uiso 1 1 d D U . . .
O03 O 0.1922(2) 0.22538(12) 0.23133(14) 0.0285(5) Uani 1 1 d D . . . .
H031 H 0.1186(15) 0.227(2) 0.247(2) 0.043 Uiso 1 1 d D U . . .
H032 H 0.241(3) 0.2050(18) 0.2657(17) 0.043 Uiso 1 1 d D U . . .
O04 O 0.9525(2) 0.23949(10) 0.27116(13) 0.0246(4) Uani 1 1 d D . . . .
H041 H 0.942(4) 0.2059(8) 0.2959(17) 0.037 Uiso 1 1 d D U . . .
H042 H 0.962(4) 0.2692(10) 0.3046(16) 0.037 Uiso 1 1 d D U . . .
O05 O 0.1363(2) -0.20671(10) 0.21380(14) 0.0257(4) Uani 1 1 d D . . . .
H051 H 0.0626(14) -0.1916(15) 0.212(3) 0.039 Uiso 1 1 d D U . . .
H052 H 0.189(2) -0.1800(12) 0.201(2) 0.039 Uiso 1 1 d D U . . .
O06 O 0.1189(2) 0.14303(11) 0.10798(14) 0.0271(4) Uani 1 1 d D . . . .
H061 H 0.144(3) 0.1691(15) 0.1439(19) 0.041 Uiso 1 1 d D U . . .
H062 H 0.180(2) 0.1198(15) 0.098(2) 0.041 Uiso 1 1 d D U . . .
O07 O 0.8836(2) -0.21809(14) 0.35898(15) 0.0355(6) Uani 1 1 d D . . . .
H071 H 0.927(4) -0.2494(12) 0.347(2) 0.053 Uiso 1 1 d D U . . .
H072 H 0.883(4) -0.1905(14) 0.3233(19) 0.053 Uiso 1 1 d D U . . .
O08 O 1.0290(2) -0.12283(15) 0.83199(16) 0.0380(6) Uani 1 1 d D . . . .
H081 H 1.049(4) -0.119(2) 0.7851(10) 0.057 Uiso 1 1 d D U . . .
H082 H 0.9525(16) -0.135(2) 0.830(2) 0.057 Uiso 1 1 d D U . . .
O09 O 0.1995(2) -0.27806(13) 0.35280(15) 0.0341(5) Uani 1 1 d D . . . .
H091 H 0.184(4) -0.2547(17) 0.3118(17) 0.051 Uiso 1 1 d D U . . .
H092 H 0.136(3) -0.3026(16) 0.353(2) 0.051 Uiso 1 1 d D U . . .
O10 O 0.5806(4) -0.33665(15) 0.0989(2) 0.0549(9) Uani 1 1 d D . . . .
H10E H 0.532(5) -0.359(2) 0.067(2) 0.082 Uiso 1 1 d D U . . .
H10F H 0.591(5) -0.357(2) 0.1428(16) 0.082 Uiso 1 1 d D U . . .
O11 O 0.2430(3) 0.31852(16) 0.1234(2) 0.0581(9) Uani 1 1 d D . . . .
H11E H 0.230(6) 0.300(2) 0.0789(15) 0.087 Uiso 1 1 d D U . . .
H11F H 0.211(5) 0.299(2) 0.159(2) 0.087 Uiso 1 1 d D U . . .
O12 O 0.3120(2) 0.07356(12) 0.07238(16) 0.0337(6) Uani 1 1 d D . . . .
H12E H 0.3894(14) 0.0692(19) 0.090(2) 0.051 Uiso 1 1 d D U . . .
H12F H 0.286(3) 0.0447(14) 0.041(2) 0.051 Uiso 1 1 d D U . . .
O13 O 0.7740(4) -0.2784(2) -0.0027(3) 0.0589(13) Uani 0.778(5) 1 d . . P . .
O13' O 0.8130(13) -0.2740(7) 0.1367(9) 0.0589(13) Uani 0.222(5) 1 d . . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

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
La1 O111 2.5117(19) . ?
La1 O131 2.5308(19) . ?
La1 O121 2.535(2) . ?
La1 O133 2.5368(18) . ?
La1 O113 2.541(2) . ?
La1 O123 2.555(2) . ?
La1 N111 2.639(2) . ?
La1 N131 2.645(2) . ?
La1 N121 2.675(2) . ?
N111 C111 1.335(3) . ?
N111 C115 1.341(3) . ?
C111 C112 1.391(4) . ?
C111 C116 1.516(4) . ?
C112 C113 1.389(4) . ?
C112 H112 0.9500 . ?
C113 C114 1.384(4) . ?
C113 H113 0.9500 . ?
C114 C115 1.390(4) . ?
C114 H114 0.9500 . ?
C115 C117 1.514(4) . ?
C116 O112 1.250(3) . ?
C116 O111 1.266(3) . ?
C117 O114 1.240(3) . ?
C117 O113 1.277(3) . ?
N121 C125 1.329(4) . ?
N121 C121 1.345(3) . ?
C121 C122 1.390(4) . ?
C121 C126 1.523(4) . ?
C122 C123 1.376(5) . ?
C122 H122 0.9500 . ?
C123 C124 1.397(5) . ?
C123 H123 0.9500 . ?
C124 C125 1.398(4) . ?
C124 H124 0.9500 . ?
C125 C127 1.515(4) . ?
C126 O121 1.252(4) . ?
C126 O122 1.254(3) . ?
C127 O124 1.236(3) . ?
C127 O123 1.279(3) . ?
N131 C131 1.334(3) . ?
N131 C135 1.341(3) . ?
C131 C132 1.391(4) . ?
C131 C136 1.513(4) . ?
C132 C133 1.389(4) . ?
C132 H132 0.9500 . ?
C133 C134 1.391(4) . ?
C133 H133 0.9500 . ?
C134 C135 1.390(4) . ?
C134 H134 0.9500 . ?
C135 C137 1.511(3) . ?
C136 O131 1.256(3) . ?
C136 O132 1.260(3) . ?
C137 O133 1.255(3) . ?
C137 O134 1.261(3) . ?
La2 O233 2.5192(19) . ?
La2 O231 2.525(2) . ?
La2 O211 2.542(2) . ?
La2 O221 2.545(2) . ?
La2 O223 2.548(2) . ?
La2 O213 2.564(2) . ?
La2 N231 2.615(2) . ?
La2 N221 2.629(2) . ?
La2 N211 2.644(2) . ?
N211 C215 1.336(3) . ?
N211 C211 1.338(3) . ?
C211 C212 1.394(4) . ?
C211 C216 1.518(4) . ?
C212 C213 1.382(4) . ?
C212 H212 0.9500 . ?
C213 C214 1.388(4) . ?
C213 H213 0.9500 . ?
C214 C215 1.394(4) . ?
C214 H214 0.9500 . ?
C215 C217 1.514(4) . ?
C216 O212 1.247(3) . ?
C216 O211 1.271(3) . ?
C217 O214 1.251(3) . ?
C217 O213 1.260(3) . ?
N221 C221 1.332(4) . ?
N221 C225 1.335(4) . ?
C221 C222 1.390(4) . ?
C221 C226 1.525(5) . ?
C222 C223 1.398(6) . ?
C222 H222 0.9500 . ?
C223 C224 1.365(6) . ?
C223 H223 0.9500 . ?
C224 C225 1.383(5) . ?
C224 H224 0.9500 . ?
C225 C227 1.509(5) . ?
C226 O222 1.233(4) . ?
C226 O221 1.276(4) . ?
C227 O224 1.240(4) . ?
C227 O223 1.271(4) . ?
N231 C231 1.338(3) . ?
N231 C235 1.347(3) . ?
C231 C232 1.387(4) . ?
C231 C236 1.512(4) . ?
C232 C233 1.402(5) . ?
C232 H232 0.9500 . ?
C233 C234 1.384(4) . ?
C233 H233 0.9500 . ?
C234 C235 1.393(4) . ?
C234 H234 0.9500 . ?
C235 C237 1.510(4) . ?
C236 O232 1.234(3) . ?
C236 O231 1.272(4) . ?
C237 O234 1.243(3) . ?
C237 O233 1.280(3) . ?
Co1 N12 1.950(2) . ?
Co1 N14 1.961(2) . ?
Co1 N16 1.969(2) . ?
Co1 N11 1.971(2) . ?
Co1 N15 1.974(2) . ?
Co1 N13 1.976(2) . ?
N11 C11 1.495(3) . ?
N11 H11C 0.9100 . ?
N11 H11D 0.9100 . ?
C11 C12 1.502(4) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C12 N12 1.501(3) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
N12 H12C 0.9100 . ?
N12 H12D 0.9100 . ?
N13 C13 1.501(4) . ?
N13 H13C 0.9100 . ?
N13 H13D 0.9100 . ?
C13 C14 1.503(5) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C14 N14 1.489(4) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
N14 H14C 0.9100 . ?
N14 H14D 0.9100 . ?
N15 C15 1.495(4) . ?
N15 H15C 0.9100 . ?
N15 H15D 0.9100 . ?
C15 C16 1.513(4) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 N16 1.495(4) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
N16 H16C 0.9100 . ?
N16 H16D 0.9100 . ?
Co2 N24 1.952(2) . ?
Co2 N23 1.957(2) . ?
Co2 N21 1.970(2) . ?
Co2 N25 1.972(2) . ?
Co2 N26 1.979(2) . ?
Co2 N22 1.980(2) . ?
N21 C21 1.485(3) . ?
N21 H21C 0.9100 . ?
N21 H21D 0.9100 . ?
C21 C22 1.510(4) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 N22 1.497(4) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
N22 H22C 0.9100 . ?
N22 H22D 0.9100 . ?
N23 C23 1.485(3) . ?
N23 H23C 0.9100 . ?
N23 H23D 0.9100 . ?
C23 C24 1.507(4) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 N24 1.484(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
N24 H24C 0.9100 . ?
N24 H24D 0.9100 . ?
N25 C25 1.491(3) . ?
N25 H25C 0.9100 . ?
N25 H25D 0.9100 . ?
C25 C26 1.510(4) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 N26 1.491(3) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
N26 H26C 0.9100 . ?
N26 H26D 0.9100 . ?
O01 H011 0.848(7) . ?
O01 H012 0.848(7) . ?
O02 H021 0.846(7) . ?
O02 H022 0.847(7) . ?
O03 H031 0.851(7) . ?
O03 H032 0.852(7) . ?
O04 H041 0.849(7) . ?
O04 H042 0.852(7) . ?
O05 H051 0.844(7) . ?
O05 H052 0.845(7) . ?
O06 H061 0.846(7) . ?
O06 H062 0.851(7) . ?
O07 H071 0.848(7) . ?
O07 H072 0.845(7) . ?
O08 H081 0.848(7) . ?
O08 H082 0.848(7) . ?
O09 H091 0.856(7) . ?
O09 H092 0.854(7) . ?
O10 H10E 0.853(7) . ?
O10 H10F 0.852(7) . ?
O11 H11E 0.851(7) . ?
O11 H11F 0.845(7) . ?
O12 H12E 0.845(7) . ?
O12 H12F 0.845(7) . ?

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
O111 La1 O131 77.93(7) . . ?
O111 La1 O121 74.74(7) . . ?
O131 La1 O121 80.80(7) . . ?
O111 La1 O133 93.41(6) . . ?
O131 La1 O133 122.03(6) . . ?
O121 La1 O133 152.08(7) . . ?
O111 La1 O113 123.26(6) . . ?
O131 La1 O113 152.49(7) . . ?
O121 La1 O113 88.03(7) . . ?
O133 La1 O113 77.39(6) . . ?
O111 La1 O123 153.85(6) . . ?
O131 La1 O123 84.74(7) . . ?
O121 La1 O123 121.84(7) . . ?
O133 La1 O123 79.28(6) . . ?
O113 La1 O123 79.95(6) . . ?
O111 La1 N111 62.17(6) . . ?
O131 La1 N111 137.17(7) . . ?
O121 La1 N111 74.54(7) . . ?
O133 La1 N111 77.58(6) . . ?
O113 La1 N111 61.16(6) . . ?
O123 La1 N111 138.07(6) . . ?
O111 La1 N131 73.80(6) . . ?
O131 La1 N131 61.05(6) . . ?
O121 La1 N131 134.48(7) . . ?
O133 La1 N131 61.50(6) . . ?
O113 La1 N131 137.05(7) . . ?
O123 La1 N131 80.72(6) . . ?
N111 La1 N131 116.70(6) . . ?
O111 La1 N121 130.76(7) . . ?
O131 La1 N121 74.55(6) . . ?
O121 La1 N121 61.21(7) . . ?
O133 La1 N121 135.82(6) . . ?
O113 La1 N121 78.04(7) . . ?
O123 La1 N121 60.63(6) . . ?
N111 La1 N121 119.96(6) . . ?
N131 La1 N121 123.14(6) . . ?
C111 N111 C115 119.5(2) . . ?
C111 N111 La1 119.39(16) . . ?
C115 N111 La1 120.92(17) . . ?
N111 C111 C112 121.7(2) . . ?
N111 C111 C116 115.5(2) . . ?
C112 C111 C116 122.7(2) . . ?
C113 C112 C111 118.7(3) . . ?
C113 C112 H112 120.6 . . ?
C111 C112 H112 120.6 . . ?
C114 C113 C112 119.5(3) . . ?
C114 C113 H113 120.2 . . ?
C112 C113 H113 120.2 . . ?
C113 C114 C115 118.3(3) . . ?
C113 C114 H114 120.9 . . ?
C115 C114 H114 120.9 . . ?
N111 C115 C114 122.2(3) . . ?
N111 C115 C117 114.7(2) . . ?
C114 C115 C117 123.1(2) . . ?
O112 C116 O111 125.5(3) . . ?
O112 C116 C111 117.8(2) . . ?
O111 C116 C111 116.7(2) . . ?
O114 C117 O113 126.4(3) . . ?
O114 C117 C115 118.3(2) . . ?
O113 C117 C115 115.3(2) . . ?
C116 O111 La1 126.11(16) . . ?
C117 O113 La1 126.11(17) . . ?
C125 N121 C121 119.6(2) . . ?
C125 N121 La1 120.87(17) . . ?
C121 N121 La1 119.54(18) . . ?
N121 C121 C122 122.0(3) . . ?
N121 C121 C126 115.1(2) . . ?
C122 C121 C126 122.9(3) . . ?
C123 C122 C121 118.8(3) . . ?
C123 C122 H122 120.6 . . ?
C121 C122 H122 120.6 . . ?
C122 C123 C124 119.3(3) . . ?
C122 C123 H123 120.3 . . ?
C124 C123 H123 120.3 . . ?
C123 C124 C125 118.4(3) . . ?
C123 C124 H124 120.8 . . ?
C125 C124 H124 120.8 . . ?
N121 C125 C124 121.8(3) . . ?
N121 C125 C127 115.6(2) . . ?
C124 C125 C127 122.6(3) . . ?
O121 C126 O122 125.3(3) . . ?
O121 C126 C121 116.5(2) . . ?
O122 C126 C121 118.2(3) . . ?
O124 C127 O123 125.7(3) . . ?
O124 C127 C125 118.7(3) . . ?
O123 C127 C125 115.6(2) . . ?
C126 O121 La1 127.46(19) . . ?
C127 O123 La1 127.30(17) . . ?
C131 N131 C135 119.5(2) . . ?
C131 N131 La1 120.32(16) . . ?
C135 N131 La1 119.95(16) . . ?
N131 C131 C132 122.4(2) . . ?
N131 C131 C136 114.5(2) . . ?
C132 C131 C136 123.1(2) . . ?
C133 C132 C131 118.2(2) . . ?
C133 C132 H132 120.9 . . ?
C131 C132 H132 120.9 . . ?
C132 C133 C134 119.4(2) . . ?
C132 C133 H133 120.3 . . ?
C134 C133 H133 120.3 . . ?
C135 C134 C133 118.7(2) . . ?
C135 C134 H134 120.7 . . ?
C133 C134 H134 120.7 . . ?
N131 C135 C134 121.8(2) . . ?
N131 C135 C137 114.9(2) . . ?
C134 C135 C137 123.3(2) . . ?
O131 C136 O132 125.5(2) . . ?
O131 C136 C131 116.6(2) . . ?
O132 C136 C131 117.9(2) . . ?
O133 C137 O134 126.0(2) . . ?
O133 C137 C135 117.1(2) . . ?
O134 C137 C135 116.8(2) . . ?
C136 O131 La1 126.15(16) . . ?
C137 O133 La1 126.16(16) . . ?
O233 La2 O231 123.36(7) . . ?
O233 La2 O211 152.64(6) . . ?
O231 La2 O211 81.24(7) . . ?
O233 La2 O221 97.60(7) . . ?
O231 La2 O221 76.74(7) . . ?
O211 La2 O221 75.07(7) . . ?
O233 La2 O223 74.84(7) . . ?
O231 La2 O223 154.16(8) . . ?
O211 La2 O223 86.67(7) . . ?
O221 La2 O223 121.99(7) . . ?
O233 La2 O213 72.82(7) . . ?
O231 La2 O213 90.13(7) . . ?
O211 La2 O213 123.17(6) . . ?
O221 La2 O213 156.06(7) . . ?
O223 La2 O213 77.51(8) . . ?
O233 La2 N231 62.43(7) . . ?
O231 La2 N231 61.47(7) . . ?
O211 La2 N231 137.30(7) . . ?
O221 La2 N231 76.64(7) . . ?
O223 La2 N231 135.78(7) . . ?
O213 La2 N231 79.51(7) . . ?
O233 La2 N221 71.01(7) . . ?
O231 La2 N221 137.46(7) . . ?
O211 La2 N221 82.64(7) . . ?
O221 La2 N221 61.11(7) . . ?
O223 La2 N221 62.22(8) . . ?
O213 La2 N221 131.18(7) . . ?
N231 La2 N221 110.30(7) . . ?
O233 La2 N211 128.80(7) . . ?
O231 La2 N211 79.93(7) . . ?
O211 La2 N211 61.87(6) . . ?
O221 La2 N211 133.44(7) . . ?
O223 La2 N211 74.24(7) . . ?
O213 La2 N211 61.31(7) . . ?
N231 La2 N211 124.53(7) . . ?
N221 La2 N211 124.88(7) . . ?
C215 N211 C211 119.5(2) . . ?
C215 N211 La2 120.60(18) . . ?
C211 N211 La2 119.95(17) . . ?
N211 C211 C212 122.3(2) . . ?
N211 C211 C216 115.5(2) . . ?
C212 C211 C216 122.2(2) . . ?
C213 C212 C211 118.1(3) . . ?
C213 C212 H212 120.9 . . ?
C211 C212 H212 120.9 . . ?
C212 C213 C214 119.8(3) . . ?
C212 C213 H213 120.1 . . ?
C214 C213 H213 120.1 . . ?
C213 C214 C215 118.6(3) . . ?
C213 C214 H214 120.7 . . ?
C215 C214 H214 120.7 . . ?
N211 C215 C214 121.8(3) . . ?
N211 C215 C217 115.5(2) . . ?
C214 C215 C217 122.7(3) . . ?
O212 C216 O211 125.5(2) . . ?
O212 C216 C211 118.0(2) . . ?
O211 C216 C211 116.5(2) . . ?
O214 C217 O213 125.2(3) . . ?
O214 C217 C215 118.1(3) . . ?
O213 C217 C215 116.7(2) . . ?
C216 O211 La2 125.52(17) . . ?
C217 O213 La2 125.85(18) . . ?
C221 N221 C225 120.2(3) . . ?
C221 N221 La2 119.72(19) . . ?
C225 N221 La2 118.8(2) . . ?
N221 C221 C222 121.6(3) . . ?
N221 C221 C226 115.5(2) . . ?
C222 C221 C226 122.8(3) . . ?
C221 C222 C223 117.7(4) . . ?
C221 C222 H222 121.1 . . ?
C223 C222 H222 121.1 . . ?
C224 C223 C222 119.9(3) . . ?
C224 C223 H223 120.0 . . ?
C222 C223 H223 120.0 . . ?
C223 C224 C225 119.1(4) . . ?
C223 C224 H224 120.5 . . ?
C225 C224 H224 120.5 . . ?
N221 C225 C224 121.4(3) . . ?
N221 C225 C227 116.4(3) . . ?
C224 C225 C227 122.2(3) . . ?
O222 C226 O221 126.8(3) . . ?
O222 C226 C221 118.8(3) . . ?
O221 C226 C221 114.3(3) . . ?
O224 C227 O223 124.6(3) . . ?
O224 C227 C225 118.6(3) . . ?
O223 C227 C225 116.7(3) . . ?
C226 O221 La2 124.00(19) . . ?
C227 O223 La2 123.6(2) . . ?
C231 N231 C235 119.3(2) . . ?
C231 N231 La2 120.49(18) . . ?
C235 N231 La2 119.80(17) . . ?
N231 C231 C232 122.4(3) . . ?
N231 C231 C236 114.6(2) . . ?
C232 C231 C236 123.0(3) . . ?
C231 C232 C233 118.3(3) . . ?
C231 C232 H232 120.9 . . ?
C233 C232 H232 120.9 . . ?
C234 C233 C232 119.4(3) . . ?
C234 C233 H233 120.3 . . ?
C232 C233 H233 120.3 . . ?
C233 C234 C235 118.7(3) . . ?
C233 C234 H234 120.6 . . ?
C235 C234 H234 120.6 . . ?
N231 C235 C234 121.9(3) . . ?
N231 C235 C237 115.3(2) . . ?
C234 C235 C237 122.8(2) . . ?
O232 C236 O231 125.2(3) . . ?
O232 C236 C231 118.9(3) . . ?
O231 C236 C231 115.9(2) . . ?
O234 C237 O233 125.3(3) . . ?
O234 C237 C235 118.2(2) . . ?
O233 C237 C235 116.4(2) . . ?
C236 O231 La2 125.01(18) . . ?
C237 O233 La2 125.42(17) . . ?
N12 Co1 N14 92.64(9) . . ?
N12 Co1 N16 90.65(10) . . ?
N14 Co1 N16 90.70(10) . . ?
N12 Co1 N11 85.19(9) . . ?
N14 Co1 N11 175.80(10) . . ?
N16 Co1 N11 92.91(10) . . ?
N12 Co1 N15 174.02(10) . . ?
N14 Co1 N15 91.59(9) . . ?
N16 Co1 N15 85.08(10) . . ?
N11 Co1 N15 90.84(9) . . ?
N12 Co1 N13 91.29(10) . . ?
N14 Co1 N13 85.33(10) . . ?
N16 Co1 N13 175.66(10) . . ?
N11 Co1 N13 91.12(10) . . ?
N15 Co1 N13 93.27(10) . . ?
C11 N11 Co1 110.81(16) . . ?
C11 N11 H11C 109.5 . . ?
Co1 N11 H11C 109.5 . . ?
C11 N11 H11D 109.5 . . ?
Co1 N11 H11D 109.5 . . ?
H11C N11 H11D 108.1 . . ?
N11 C11 C12 108.2(2) . . ?
N11 C11 H11A 110.1 . . ?
C12 C11 H11A 110.1 . . ?
N11 C11 H11B 110.1 . . ?
C12 C11 H11B 110.1 . . ?
H11A C11 H11B 108.4 . . ?
N12 C12 C11 106.3(2) . . ?
N12 C12 H12A 110.5 . . ?
C11 C12 H12A 110.5 . . ?
N12 C12 H12B 110.5 . . ?
C11 C12 H12B 110.5 . . ?
H12A C12 H12B 108.7 . . ?
C12 N12 Co1 108.46(16) . . ?
C12 N12 H12C 110.0 . . ?
Co1 N12 H12C 110.0 . . ?
C12 N12 H12D 110.0 . . ?
Co1 N12 H12D 110.0 . . ?
H12C N12 H12D 108.4 . . ?
C13 N13 Co1 108.88(19) . . ?
C13 N13 H13C 109.9 . . ?
Co1 N13 H13C 109.9 . . ?
C13 N13 H13D 109.9 . . ?
Co1 N13 H13D 109.9 . . ?
H13C N13 H13D 108.3 . . ?
N13 C13 C14 107.5(2) . . ?
N13 C13 H13A 110.2 . . ?
C14 C13 H13A 110.2 . . ?
N13 C13 H13B 110.2 . . ?
C14 C13 H13B 110.2 . . ?
H13A C13 H13B 108.5 . . ?
N14 C14 C13 107.5(2) . . ?
N14 C14 H14A 110.2 . . ?
C13 C14 H14A 110.2 . . ?
N14 C14 H14B 110.2 . . ?
C13 C14 H14B 110.2 . . ?
H14A C14 H14B 108.5 . . ?
C14 N14 Co1 111.07(18) . . ?
C14 N14 H14C 109.4 . . ?
Co1 N14 H14C 109.4 . . ?
C14 N14 H14D 109.4 . . ?
Co1 N14 H14D 109.4 . . ?
H14C N14 H14D 108.0 . . ?
C15 N15 Co1 110.59(17) . . ?
C15 N15 H15C 109.5 . . ?
Co1 N15 H15C 109.5 . . ?
C15 N15 H15D 109.5 . . ?
Co1 N15 H15D 109.5 . . ?
H15C N15 H15D 108.1 . . ?
N15 C15 C16 108.8(2) . . ?
N15 C15 H15A 109.9 . . ?
C16 C15 H15A 109.9 . . ?
N15 C15 H15B 109.9 . . ?
C16 C15 H15B 109.9 . . ?
H15A C15 H15B 108.3 . . ?
N16 C16 C15 105.9(2) . . ?
N16 C16 H16A 110.6 . . ?
C15 C16 H16A 110.6 . . ?
N16 C16 H16B 110.6 . . ?
C15 C16 H16B 110.6 . . ?
H16A C16 H16B 108.7 . . ?
C16 N16 Co1 109.21(18) . . ?
C16 N16 H16C 109.8 . . ?
Co1 N16 H16C 109.8 . . ?
C16 N16 H16D 109.8 . . ?
Co1 N16 H16D 109.8 . . ?
H16C N16 H16D 108.3 . . ?
N24 Co2 N23 84.86(9) . . ?
N24 Co2 N21 176.38(9) . . ?
N23 Co2 N21 91.97(9) . . ?
N24 Co2 N25 91.17(9) . . ?
N23 Co2 N25 92.39(9) . . ?
N21 Co2 N25 90.69(9) . . ?
N24 Co2 N26 90.52(9) . . ?
N23 Co2 N26 174.91(9) . . ?
N21 Co2 N26 92.72(9) . . ?
N25 Co2 N26 85.57(9) . . ?
N24 Co2 N22 92.78(10) . . ?
N23 Co2 N22 90.86(9) . . ?
N21 Co2 N22 85.52(9) . . ?
N25 Co2 N22 175.09(9) . . ?
N26 Co2 N22 91.49(10) . . ?
C21 N21 Co2 109.47(17) . . ?
C21 N21 H21C 109.8 . . ?
Co2 N21 H21C 109.8 . . ?
C21 N21 H21D 109.8 . . ?
Co2 N21 H21D 109.8 . . ?
H21C N21 H21D 108.2 . . ?
N21 C21 C22 107.1(2) . . ?
N21 C21 H21A 110.3 . . ?
C22 C21 H21A 110.3 . . ?
N21 C21 H21B 110.3 . . ?
C22 C21 H21B 110.3 . . ?
H21A C21 H21B 108.6 . . ?
N22 C22 C21 107.4(2) . . ?
N22 C22 H22A 110.2 . . ?
C21 C22 H22A 110.2 . . ?
N22 C22 H22B 110.2 . . ?
C21 C22 H22B 110.2 . . ?
H22A C22 H22B 108.5 . . ?
C22 N22 Co2 109.16(17) . . ?
C22 N22 H22C 109.8 . . ?
Co2 N22 H22C 109.8 . . ?
C22 N22 H22D 109.8 . . ?
Co2 N22 H22D 109.8 . . ?
H22C N22 H22D 108.3 . . ?
C23 N23 Co2 110.07(16) . . ?
C23 N23 H23C 109.6 . . ?
Co2 N23 H23C 109.6 . . ?
C23 N23 H23D 109.6 . . ?
Co2 N23 H23D 109.6 . . ?
H23C N23 H23D 108.2 . . ?
N23 C23 C24 106.4(2) . . ?
N23 C23 H23A 110.4 . . ?
C24 C23 H23A 110.4 . . ?
N23 C23 H23B 110.4 . . ?
C24 C23 H23B 110.4 . . ?
H23A C23 H23B 108.6 . . ?
N24 C24 C23 106.6(2) . . ?
N24 C24 H24A 110.4 . . ?
C23 C24 H24A 110.4 . . ?
N24 C24 H24B 110.4 . . ?
C23 C24 H24B 110.4 . . ?
H24A C24 H24B 108.6 . . ?
C24 N24 Co2 110.73(16) . . ?
C24 N24 H24C 109.5 . . ?
Co2 N24 H24C 109.5 . . ?
C24 N24 H24D 109.5 . . ?
Co2 N24 H24D 109.5 . . ?
H24C N24 H24D 108.1 . . ?
C25 N25 Co2 109.07(17) . . ?
C25 N25 H25C 109.9 . . ?
Co2 N25 H25C 109.9 . . ?
C25 N25 H25D 109.9 . . ?
Co2 N25 H25D 109.9 . . ?
H25C N25 H25D 108.3 . . ?
N25 C25 C26 107.2(2) . . ?
N25 C25 H25A 110.3 . . ?
C26 C25 H25A 110.3 . . ?
N25 C25 H25B 110.3 . . ?
C26 C25 H25B 110.3 . . ?
H25A C25 H25B 108.5 . . ?
N26 C26 C25 107.3(2) . . ?
N26 C26 H26A 110.3 . . ?
C25 C26 H26A 110.3 . . ?
N26 C26 H26B 110.3 . . ?
C25 C26 H26B 110.3 . . ?
H26A C26 H26B 108.5 . . ?
C26 N26 Co2 109.44(17) . . ?
C26 N26 H26C 109.8 . . ?
Co2 N26 H26C 109.8 . . ?
C26 N26 H26D 109.8 . . ?
Co2 N26 H26D 109.8 . . ?
H26C N26 H26D 108.2 . . ?
H011 O01 H012 110.4(17) . . ?
H021 O02 H022 111.2(18) . . ?
H031 O03 H032 108.3(17) . . ?
H041 O04 H042 108.8(17) . . ?
H051 O05 H052 111.2(18) . . ?
H061 O06 H062 109.6(17) . . ?
H071 O07 H072 110.5(18) . . ?
H081 O08 H082 110.0(18) . . ?
H091 O09 H092 106.3(17) . . ?
H10E O10 H10F 106.5(17) . . ?
H11E O11 H11F 111.0(19) . . ?
H12E O12 H12F 111.7(18) . . ?

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
C115 N111 C111 C112 -1.6(4) . . . . ?
La1 N111 C111 C112 174.0(2) . . . . ?
C115 N111 C111 C116 -179.8(2) . . . . ?
La1 N111 C111 C116 -4.2(3) . . . . ?
N111 C111 C112 C113 0.6(4) . . . . ?
C116 C111 C112 C113 178.7(3) . . . . ?
C111 C112 C113 C114 0.5(5) . . . . ?
C112 C113 C114 C115 -0.6(5) . . . . ?
C111 N111 C115 C114 1.6(4) . . . . ?
La1 N111 C115 C114 -174.0(2) . . . . ?
C111 N111 C115 C117 -178.7(2) . . . . ?
La1 N111 C115 C117 5.8(3) . . . . ?
C113 C114 C115 N111 -0.5(4) . . . . ?
C113 C114 C115 C117 179.8(3) . . . . ?
N111 C111 C116 O112 -178.0(2) . . . . ?
C112 C111 C116 O112 3.8(4) . . . . ?
N111 C111 C116 O111 4.2(3) . . . . ?
C112 C111 C116 O111 -174.0(3) . . . . ?
N111 C115 C117 O114 167.0(2) . . . . ?
C114 C115 C117 O114 -13.2(4) . . . . ?
N111 C115 C117 O113 -13.5(3) . . . . ?
C114 C115 C117 O113 166.3(3) . . . . ?
O112 C116 O111 La1 -179.82(19) . . . . ?
C111 C116 O111 La1 -2.3(3) . . . . ?
O114 C117 O113 La1 -164.4(2) . . . . ?
C115 C117 O113 La1 16.1(3) . . . . ?
C125 N121 C121 C122 -0.9(4) . . . . ?
La1 N121 C121 C122 179.6(2) . . . . ?
C125 N121 C121 C126 179.6(2) . . . . ?
La1 N121 C121 C126 0.1(3) . . . . ?
N121 C121 C122 C123 1.6(4) . . . . ?
C126 C121 C122 C123 -179.0(3) . . . . ?
C121 C122 C123 C124 -1.2(5) . . . . ?
C122 C123 C124 C125 0.3(5) . . . . ?
C121 N121 C125 C124 -0.1(4) . . . . ?
La1 N121 C125 C124 179.39(19) . . . . ?
C121 N121 C125 C127 179.7(2) . . . . ?
La1 N121 C125 C127 -0.8(3) . . . . ?
C123 C124 C125 N121 0.4(4) . . . . ?
C123 C124 C125 C127 -179.4(3) . . . . ?
N121 C121 C126 O121 -3.0(4) . . . . ?
C122 C121 C126 O121 177.6(3) . . . . ?
N121 C121 C126 O122 177.4(3) . . . . ?
C122 C121 C126 O122 -2.1(4) . . . . ?
N121 C125 C127 O124 179.6(2) . . . . ?
C124 C125 C127 O124 -0.6(4) . . . . ?
N121 C125 C127 O123 -0.9(3) . . . . ?
C124 C125 C127 O123 178.9(2) . . . . ?
O122 C126 O121 La1 -175.5(2) . . . . ?
C121 C126 O121 La1 4.8(4) . . . . ?
O124 C127 O123 La1 -178.1(2) . . . . ?
C125 C127 O123 La1 2.5(3) . . . . ?
C135 N131 C131 C132 -0.7(4) . . . . ?
La1 N131 C131 C132 174.2(2) . . . . ?
C135 N131 C131 C136 179.1(2) . . . . ?
La1 N131 C131 C136 -6.0(3) . . . . ?
N131 C131 C132 C133 0.1(4) . . . . ?
C136 C131 C132 C133 -179.8(3) . . . . ?
C131 C132 C133 C134 0.2(4) . . . . ?
C132 C133 C134 C135 0.1(4) . . . . ?
C131 N131 C135 C134 1.1(4) . . . . ?
La1 N131 C135 C134 -173.8(2) . . . . ?
C131 N131 C135 C137 -178.9(2) . . . . ?
La1 N131 C135 C137 6.2(3) . . . . ?
C133 C134 C135 N131 -0.8(4) . . . . ?
C133 C134 C135 C137 179.2(3) . . . . ?
N131 C131 C136 O131 -3.5(3) . . . . ?
C132 C131 C136 O131 176.3(3) . . . . ?
N131 C131 C136 O132 175.8(2) . . . . ?
C132 C131 C136 O132 -4.4(4) . . . . ?
N131 C135 C137 O133 -2.9(3) . . . . ?
C134 C135 C137 O133 177.2(3) . . . . ?
N131 C135 C137 O134 174.7(2) . . . . ?
C134 C135 C137 O134 -5.3(4) . . . . ?
O132 C136 O131 La1 -166.7(2) . . . . ?
C131 C136 O131 La1 12.5(3) . . . . ?
O134 C137 O133 La1 -179.52(19) . . . . ?
C135 C137 O133 La1 -2.2(3) . . . . ?
C215 N211 C211 C212 2.4(4) . . . . ?
La2 N211 C211 C212 -177.4(2) . . . . ?
C215 N211 C211 C216 -177.0(2) . . . . ?
La2 N211 C211 C216 3.2(3) . . . . ?
N211 C211 C212 C213 -1.7(4) . . . . ?
C216 C211 C212 C213 177.8(3) . . . . ?
C211 C212 C213 C214 -0.5(5) . . . . ?
C212 C213 C214 C215 1.8(5) . . . . ?
C211 N211 C215 C214 -1.0(4) . . . . ?
La2 N211 C215 C214 178.8(2) . . . . ?
C211 N211 C215 C217 178.0(2) . . . . ?
La2 N211 C215 C217 -2.2(3) . . . . ?
C213 C214 C215 N211 -1.1(5) . . . . ?
C213 C214 C215 C217 180.0(3) . . . . ?
N211 C211 C216 O212 172.0(2) . . . . ?
C212 C211 C216 O212 -7.5(4) . . . . ?
N211 C211 C216 O211 -8.3(4) . . . . ?
C212 C211 C216 O211 172.3(3) . . . . ?
N211 C215 C217 O214 -178.9(3) . . . . ?
C214 C215 C217 O214 0.1(5) . . . . ?
N211 C215 C217 O213 0.3(4) . . . . ?
C214 C215 C217 O213 179.3(3) . . . . ?
O212 C216 O211 La2 -170.2(2) . . . . ?
C211 C216 O211 La2 10.1(3) . . . . ?
O214 C217 O213 La2 -178.9(3) . . . . ?
C215 C217 O213 La2 1.9(4) . . . . ?
C225 N221 C221 C222 1.9(4) . . . . ?
La2 N221 C221 C222 168.8(2) . . . . ?
C225 N221 C221 C226 -176.3(3) . . . . ?
La2 N221 C221 C226 -9.4(3) . . . . ?
N221 C221 C222 C223 -0.3(5) . . . . ?
C226 C221 C222 C223 177.8(3) . . . . ?
C221 C222 C223 C224 -1.4(6) . . . . ?
C222 C223 C224 C225 1.4(6) . . . . ?
C221 N221 C225 C224 -1.8(5) . . . . ?
La2 N221 C225 C224 -168.9(2) . . . . ?
C221 N221 C225 C227 176.1(3) . . . . ?
La2 N221 C225 C227 9.1(3) . . . . ?
C223 C224 C225 N221 0.2(5) . . . . ?
C223 C224 C225 C227 -177.7(3) . . . . ?
N221 C221 C226 O222 171.7(3) . . . . ?
C222 C221 C226 O222 -6.5(5) . . . . ?
N221 C221 C226 O221 -9.1(4) . . . . ?
C222 C221 C226 O221 172.7(3) . . . . ?
N221 C225 C227 O224 -173.2(3) . . . . ?
C224 C225 C227 O224 4.8(5) . . . . ?
N221 C225 C227 O223 3.1(4) . . . . ?
C224 C225 C227 O223 -178.9(3) . . . . ?
O222 C226 O221 La2 -155.7(3) . . . . ?
C221 C226 O221 La2 25.3(3) . . . . ?
O224 C227 O223 La2 161.2(3) . . . . ?
C225 C227 O223 La2 -14.9(4) . . . . ?
C235 N231 C231 C232 0.2(4) . . . . ?
La2 N231 C231 C232 -172.6(2) . . . . ?
C235 N231 C231 C236 -179.6(2) . . . . ?
La2 N231 C231 C236 7.6(3) . . . . ?
N231 C231 C232 C233 -0.3(5) . . . . ?
C236 C231 C232 C233 179.5(3) . . . . ?
C231 C232 C233 C234 0.2(5) . . . . ?
C232 C233 C234 C235 0.0(5) . . . . ?
C231 N231 C235 C234 0.0(4) . . . . ?
La2 N231 C235 C234 172.9(2) . . . . ?
C231 N231 C235 C237 178.3(2) . . . . ?
La2 N231 C235 C237 -8.8(3) . . . . ?
C233 C234 C235 N231 -0.1(5) . . . . ?
C233 C234 C235 C237 -178.3(3) . . . . ?
N231 C231 C236 O232 -174.6(3) . . . . ?
C232 C231 C236 O232 5.5(5) . . . . ?
N231 C231 C236 O231 5.3(4) . . . . ?
C232 C231 C236 O231 -174.5(3) . . . . ?
N231 C235 C237 O234 -167.3(2) . . . . ?
C234 C235 C237 O234 11.1(4) . . . . ?
N231 C235 C237 O233 9.4(3) . . . . ?
C234 C235 C237 O233 -172.3(3) . . . . ?
O232 C236 O231 La2 162.9(2) . . . . ?
C231 C236 O231 La2 -17.0(4) . . . . ?
O234 C237 O233 La2 170.7(2) . . . . ?
C235 C237 O233 La2 -5.7(3) . . . . ?
Co1 N11 C11 C12 28.5(3) . . . . ?
N11 C11 C12 N12 -47.6(3) . . . . ?
C11 C12 N12 Co1 45.6(2) . . . . ?
Co1 N13 C13 C14 -40.0(3) . . . . ?
N13 C13 C14 N14 47.9(3) . . . . ?
C13 C14 N14 Co1 -34.3(3) . . . . ?
Co1 N15 C15 C16 29.9(3) . . . . ?
N15 C15 C16 N16 -47.5(3) . . . . ?
C15 C16 N16 Co1 43.8(3) . . . . ?
Co2 N21 C21 C22 -40.0(3) . . . . ?
N21 C21 C22 N22 50.3(3) . . . . ?
C21 C22 N22 Co2 -37.3(3) . . . . ?
Co2 N23 C23 C24 -39.9(2) . . . . ?
N23 C23 C24 N24 49.5(3) . . . . ?
C23 C24 N24 Co2 -37.5(2) . . . . ?
Co2 N25 C25 C26 40.1(2) . . . . ?
N25 C25 C26 N26 -50.3(3) . . . . ?
C25 C26 N26 Co2 37.2(2) . . . . ?

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
N11 H11C O134 0.91 2.27 2.980(3) 134.2 .
N11 H11C O234 0.91 2.30 3.035(3) 137.3 2_646
N11 H11D O213 0.91 2.35 3.199(3) 155.6 2_646
N11 H11D O233 0.91 2.51 3.138(3) 126.7 2_646
N12 H12C O07 0.91 2.12 2.982(3) 157.3 2_656
N12 H12D O112 0.91 1.98 2.824(3) 154.4 2_656
N13 H13C O07 0.91 2.36 3.069(4) 135.0 2_656
N13 H13D O223 0.91 2.30 3.199(3) 167.8 2_646
N13 H13D O224 0.91 2.64 3.379(4) 138.8 2_646
N14 H14C O09 0.91 2.20 2.961(3) 140.8 2_656
N14 H14D O112 0.91 2.05 2.940(3) 165.1 2_656
N15 H15C O09 0.91 2.38 3.095(3) 135.6 2_656
N15 H15C O224 0.91 2.40 3.075(4) 131.0 2_646
N15 H15D O233 0.91 2.20 3.083(3) 163.5 2_646
N16 H16C O134 0.91 1.94 2.845(3) 174.6 .
N16 H16D O222 0.91 2.30 3.003(4) 133.5 .
N21 H21C O13 0.91 2.33 3.208(4) 162.3 2_655
N21 H21D O124 0.91 2.25 3.139(3) 167.4 .
N21 H21D O123 0.91 2.58 3.309(3) 137.4 .
N22 H22C O04 0.91 2.23 3.042(3) 147.5 .
N22 H22D O221 0.91 2.18 3.072(3) 167.1 .
N23 H23C O02 0.91 2.04 2.814(3) 142.2 .
N23 H23D O01 0.91 2.04 2.863(3) 149.0 2_655
N23 H23D O124 0.91 2.61 3.044(3) 110.2 .
N24 H24C O212 0.91 2.16 2.879(3) 135.8 .
N24 H24D O08 0.91 2.07 2.851(3) 142.9 2_756
N24 H24D O211 0.91 2.61 3.147(3) 118.6 .
N25 H25C O132 0.91 2.05 2.932(3) 163.5 2_655
N25 H25D O10 0.91 2.29 3.145(4) 155.9 2_655
N26 H26C O11 0.91 2.31 3.134(4) 150.1 .
N26 H26D O211 0.91 2.13 3.002(3) 160.3 .
O01 H011 O05 0.848(7) 2.000(11) 2.834(3) 167(3) .
O01 H012 O224 0.848(7) 1.866(8) 2.714(3) 178(4) 1_545
O02 H021 O113 0.846(7) 1.912(10) 2.743(3) 167(4) .
O02 H022 O06 0.847(7) 1.960(9) 2.800(3) 171(3) 1_655
O03 H031 O04 0.851(7) 1.877(8) 2.723(3) 172(4) 1_455
O03 H032 O134 0.852(7) 1.982(8) 2.832(3) 176(4) .
O04 H041 O114 0.849(7) 1.905(8) 2.751(3) 175(4) .
O04 H042 O232 0.852(7) 1.914(9) 2.758(3) 171(4) .
O05 H051 O122 0.844(7) 1.904(8) 2.748(3) 178(4) 1_455
O05 H052 O132 0.845(7) 1.914(15) 2.728(3) 161(4) .
O06 H061 O03 0.846(7) 1.932(8) 2.776(3) 175(4) .
O06 H062 O12 0.851(7) 1.811(8) 2.660(3) 176(4) .
O07 H071 O214 0.848(7) 2.076(19) 2.858(4) 153(4) 1_545
O07 H072 O122 0.845(7) 2.058(19) 2.852(4) 156(4) .
O08 H081 O231 0.848(7) 1.975(19) 2.785(3) 159(5) 2_746
O08 H082 O11 0.848(7) 2.510(16) 3.316(5) 159(4) 2_646
O09 H091 O05 0.856(7) 1.967(9) 2.821(3) 175(4) .
O09 H092 O214 0.854(7) 1.952(12) 2.795(3) 169(4) 1_445
O10 H10E O124 0.853(7) 1.991(12) 2.836(4) 170(6) 2_645
O10 H10F O223 0.852(7) 2.196(16) 3.026(4) 165(5) 1_545
O11 H11E O13 0.851(7) 2.11(3) 2.906(6) 155(6) 2_655
O11 H11F O03 0.845(7) 2.01(3) 2.801(4) 155(6) .
O12 H12E O123 0.845(7) 1.945(8) 2.787(3) 174(4) .
O12 H12F O212 0.845(7) 1.922(12) 2.750(3) 166(4) 2_645

_refine_diff_density_max         1.576
_refine_diff_density_min         -0.860
_refine_diff_density_rms         0.095

