# Electronic Supplementary Material (ESI) for RSC Advances.
# This journal is © The Royal Society of Chemistry 2014

####################################################################### 
# 
# 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/. 
# 
# Audit and citation data items have may 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_x
_database_code_depnum_ccdc_archive 'CCDC 1019319'
_audit_update_record             
;
2014-08-13 deposited with the CCDC.
2014-11-21 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C67 H70 Gd2 N2 O14'
_chemical_formula_weight         1441.75

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'
Gd Gd -0.1653 3.9035 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           monoclinic
_symmetry_space_group_name_H-M   c2/c

loop_
_symmetry_equiv_pos_as_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                   23.321(5)
_cell_length_b                   15.408(4)
_cell_length_c                   18.286(4)
_cell_angle_alpha                90.00
_cell_angle_beta                 98.309(4)
_cell_angle_gamma                90.00
_cell_volume                     6502(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    293(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       ?
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.27
_exptl_crystal_size_mid          0.24
_exptl_crystal_size_min          0.21
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.473
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2904
_exptl_absorpt_coefficient_mu    2.086
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.584
_exptl_absorpt_correction_T_max  0.633
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      293(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean 9.00cm
_diffrn_standards_number         none
_diffrn_standards_interval_count none
_diffrn_standards_interval_time  none
_diffrn_standards_decay_%        none
_diffrn_reflns_number            16440
_diffrn_reflns_av_R_equivalents  0.0415
_diffrn_reflns_av_sigmaI/netI    0.0492
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         1.76
_diffrn_reflns_theta_max         25.22
_reflns_number_total             5796
_reflns_number_gt                4450
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    SHELXP-97
_computing_publication_material  SHELXTL

_refine_special_details          
; 
 Refinement of F² against ALL reflections.  The weighted R-factor wR and 
 goodness of fit S are based on F², conventional R-factors R are based 
 on F, with F set to zero for negative F². The threshold expression of 
 F² > 2sigma(F²) is used only for calculating R-factors(gt) etc. and is 
 not relevant to the choice of reflections for refinement.  R-factors based 
 on F² are statistically about twice as large as those based on F, and R- 
 factors based on ALL data will be even larger. 
;

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.0430P)²+4.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5796
_refine_ls_number_parameters     550
_refine_ls_number_restraints     319
_refine_ls_R_factor_all          0.0522
_refine_ls_R_factor_gt           0.0343
_refine_ls_wR_factor_ref         0.0873
_refine_ls_wR_factor_gt          0.0779
_refine_ls_goodness_of_fit_ref   1.006
_refine_ls_restrained_S_all      1.004
_refine_ls_shift/su_max          0.026
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Gd1 Gd 0.498232(9) 0.526457(14) 0.644750(12) 0.03387(9) Uani 1 1 d . . .
O1 O 0.40246(15) 0.5846(3) 0.8295(2) 0.0720(13) Uani 1 1 d . . .
O2 O 0.43223(13) 0.5265(2) 0.73313(18) 0.0419(8) Uani 1 1 d . . .
O3 O 0.03379(14) 0.8874(2) 0.45609(18) 0.0504(9) Uani 1 1 d . . .
O4 O 0.04823(14) 0.9538(2) 0.56516(18) 0.0507(9) Uani 1 1 d . . .
O5 O 0.4936(2) 0.6708(2) 0.6892(2) 0.0701(12) Uani 1 1 d . . .
O6 O 0.50331(16) 1.3827(2) 0.6908(2) 0.0535(9) Uani 1 1 d . . .
O7 O 0.41659(14) 0.4494(3) 0.5762(2) 0.0563(10) Uani 1 1 d . . .
N1 N 0.3771(2) 0.3447(4) 0.5005(3) 0.0788(17) Uani 1 1 d D . .
C1 C 0.3956(2) 0.5714(4) 0.7625(3) 0.0451(12) Uani 1 1 d . . .
C2 C 0.3438(2) 0.6081(4) 0.7147(3) 0.0505(14) Uani 1 1 d . . .
C3 C 0.3144(2) 0.6772(4) 0.7399(3) 0.0589(16) Uani 1 1 d . . .
H3A H 0.3261 0.6999 0.7868 0.071 Uiso 1 1 calc R . .
C4 C 0.2674(2) 0.7126(4) 0.6948(3) 0.0579(16) Uani 1 1 d . . .
C5 C 0.2502(2) 0.6778(4) 0.6253(3) 0.0623(17) Uani 1 1 d . . .
C6 C 0.2797(3) 0.6087(5) 0.6008(4) 0.090(3) Uani 1 1 d . . .
H6A H 0.2677 0.5851 0.5543 0.108 Uiso 1 1 calc R . .
C7 C 0.3272(2) 0.5743(5) 0.6455(3) 0.078(2) Uani 1 1 d . . .
H7A H 0.3477 0.5285 0.6287 0.094 Uiso 1 1 calc R . .
C8 C 0.2298(3) 0.7906(5) 0.7085(3) 0.071(2) Uani 1 1 d . A .
C9 C 0.1873(2) 0.7910(4) 0.6371(3) 0.0595(16) Uani 1 1 d . . .
C10 C 0.1999(2) 0.7268(4) 0.5898(3) 0.0621(17) Uani 1 1 d . . .
C11 C 0.1677(3) 0.7164(5) 0.5205(3) 0.091(3) Uani 1 1 d . . .
H11A H 0.1763 0.6722 0.4892 0.109 Uiso 1 1 calc R . .
C12 C 0.1226(3) 0.7729(4) 0.4991(3) 0.074(2) Uani 1 1 d . . .
H12A H 0.1007 0.7671 0.4526 0.089 Uiso 1 1 calc R . .
C13 C 0.1094(2) 0.8378(4) 0.5458(3) 0.0482(14) Uani 1 1 d . . .
C14 C 0.1415(2) 0.8469(4) 0.6151(3) 0.0586(16) Uani 1 1 d . . .
H14A H 0.1324 0.8904 0.6468 0.070 Uiso 1 1 calc R . .
C15 C 0.0603(2) 0.8976(3) 0.5209(3) 0.0441(12) Uani 1 1 d . . .
C16 C 0.2647(4) 0.8772(6) 0.7188(5) 0.118(4) Uani 1 1 d DU . .
H16A H 0.2907 0.8747 0.7645 0.142 Uiso 0.782(12) 1 d PR A 1
H16B H 0.2378 0.9235 0.7227 0.142 Uiso 0.782(12) 1 d PR A 1
H16C H 0.2363 0.9202 0.7261 0.142 Uiso 0.218(12) 1 d PR A 2
H16D H 0.2774 0.8907 0.6724 0.142 Uiso 0.218(12) 1 d PR A 2
C18 C 0.2005(4) 0.7794(6) 0.7757(4) 0.110(3) Uani 1 1 d DU . .
H18A H 0.1804 0.8328 0.7816 0.132 Uiso 0.782(12) 1 d PR A 1
H18B H 0.2315 0.7762 0.8163 0.132 Uiso 0.782(12) 1 d PR A 1
H18C H 0.1752 0.8271 0.7823 0.132 Uiso 0.218(12) 1 d PR A 2
H18D H 0.2287 0.7728 0.8190 0.132 Uiso 0.218(12) 1 d PR A 2
C17 C 0.2955(6) 0.8975(9) 0.6624(8) 0.151(6) Uani 0.782(12) 1 d PDU A 1
H17A H 0.3152 0.9517 0.6730 0.227 Uiso 0.782(12) 1 calc PR A 1
H17B H 0.2694 0.9022 0.6169 0.227 Uiso 0.782(12) 1 calc PR A 1
H17C H 0.3234 0.8526 0.6580 0.227 Uiso 0.782(12) 1 calc PR A 1
C19 C 0.1661(7) 0.7083(12) 0.7747(11) 0.171(7) Uani 0.782(12) 1 d PDU A 1
H19A H 0.1493 0.7060 0.8195 0.256 Uiso 0.782(12) 1 calc PR A 1
H19B H 0.1889 0.6571 0.7707 0.256 Uiso 0.782(12) 1 calc PR A 1
H19C H 0.1359 0.7115 0.7332 0.256 Uiso 0.782(12) 1 calc PR A 1
C17B C 0.3118(14) 0.899(3) 0.769(2) 0.146(16) Uani 0.218(12) 1 d PDU A 2
H17D H 0.3233 0.9574 0.7604 0.219 Uiso 0.218(12) 1 calc PR A 2
H17E H 0.3432 0.8601 0.7641 0.219 Uiso 0.218(12) 1 calc PR A 2
H17F H 0.3019 0.8944 0.8182 0.219 Uiso 0.218(12) 1 calc PR A 2
C19B C 0.181(4) 0.699(3) 0.793(5) 0.180(11) Uani 0.218(12) 1 d PDU A 2
H19D H 0.1633 0.7032 0.8368 0.270 Uiso 0.218(12) 1 calc PR A 2
H19E H 0.2133 0.6598 0.8009 0.270 Uiso 0.218(12) 1 calc PR A 2
H19F H 0.1534 0.6786 0.7527 0.270 Uiso 0.218(12) 1 calc PR A 2
C20 C 0.5000 0.7081(4) 0.7500 0.0462(18) Uani 1 2 d S . .
C39 C 0.4179(3) 0.3796(4) 0.5447(4) 0.076(2) Uani 1 1 d . C .
H39A H 0.4524 0.3485 0.5540 0.091 Uiso 1 1 calc R . .
C21 C 0.5073(11) 0.8030(7) 0.7427(17) 0.053(5) Uani 0.50 1 d PU . .
C22 C 0.5037(8) 0.8355(9) 0.6663(7) 0.081(5) Uani 0.50 1 d P . .
H22A H 0.5036 0.7954 0.6261 0.097 Uiso 0.50 1 d PR . .
C23 C 0.5075(7) 0.9212(8) 0.6532(6) 0.090(5) Uani 0.50 1 d P . .
H23A H 0.5099 0.9423 0.6044 0.108 Uiso 0.50 1 d PR . .
C24 C 0.5074(18) 0.9745(17) 0.7079(17) 0.064(8) Uani 0.50 1 d P . .
C25 C 0.5033(16) 0.9513(18) 0.7781(18) 0.057(6) Uani 0.50 1 d P . .
C26 C 0.5002(6) 0.8601(8) 0.7943(7) 0.052(3) Uani 0.50 1 d P . .
H26A H 0.4977 0.8390 0.8431 0.063 Uiso 0.50 1 d PR . .
C27 C 0.5121(8) 1.0771(13) 0.7100(13) 0.057(5) Uani 0.50 1 d PU . .
C28 C 0.5147(7) 1.1302(8) 0.6517(7) 0.091(5) Uani 0.50 1 d P . .
H28A H 0.5193 1.1085 0.6036 0.109 Uiso 0.50 1 d PR . .
C29 C 0.5137(7) 1.2173(8) 0.6666(7) 0.078(5) Uani 0.50 1 d P . .
H29A H 0.5188 1.2570 0.6275 0.094 Uiso 0.50 1 d PR . .
C30 C 0.5060(11) 1.2489(7) 0.7346(10) 0.045(5) Uani 0.50 1 d P . .
C31 C 0.4996(5) 1.1925(7) 0.7920(7) 0.048(3) Uani 0.50 1 d P . .
H31A H 0.4951 1.2142 0.8400 0.058 Uiso 0.50 1 d PR . .
C32 C 0.5055(8) 1.0994(12) 0.7795(12) 0.057(5) Uani 0.50 1 d P . .
C33 C 0.5002(6) 1.0279(9) 0.8322(8) 0.060(3) Uani 0.50 1 d P . .
C34 C 0.5498(10) 1.0307(9) 0.8955(10) 0.115(5) Uani 0.50 1 d PDU B .
H34A H 0.5432 0.9866 0.9305 0.138 Uiso 0.289(12) 1 d PR B 1
H34B H 0.5490 1.0858 0.9198 0.138 Uiso 0.289(12) 1 d PR B 1
H34C H 0.5355 1.0676 0.9311 0.138 Uiso 0.211(12) 1 d PR B 2
H34D H 0.5798 1.0632 0.8771 0.138 Uiso 0.211(12) 1 d PR B 2
C35 C 0.6040(11) 1.0202(19) 0.8774(19) 0.122(10) Uani 0.289(12) 1 d PDU B 1
H35A H 0.6155 1.0577 0.8402 0.183 Uiso 0.289(12) 1 d PR B 1
H35B H 0.6294 1.0288 0.9230 0.183 Uiso 0.289(12) 1 d PR B 1
H35C H 0.6063 0.9609 0.8620 0.183 Uiso 0.289(12) 1 d PR B 1
C36 C 0.439(2) 1.034(3) 0.862(3) 0.105(8) Uani 0.289(12) 1 d PDU . 1
H36A H 0.4386 1.0878 0.8876 0.126 Uiso 0.289(12) 1 d PR B 1
H36B H 0.4384 0.9886 0.8980 0.126 Uiso 0.289(12) 1 d PR B 1
C37 C 0.3891(19) 1.034(2) 0.812(2) 0.121(10) Uani 0.289(12) 1 d PDU B 1
H37A H 0.3576 1.0393 0.8397 0.182 Uiso 0.289(12) 1 d PR B 1
H37B H 0.3870 1.0802 0.7759 0.182 Uiso 0.289(12) 1 d PR B 1
H37C H 0.3867 0.9792 0.7866 0.182 Uiso 0.289(12) 1 d PR B 1
C35B C 0.580(2) 0.9670(18) 0.936(2) 0.118(10) Uani 0.211(12) 1 d PDU B 2
H35D H 0.6099 0.9926 0.9714 0.177 Uiso 0.211(12) 1 d PR B 2
H35E H 0.5545 0.9339 0.9624 0.177 Uiso 0.211(12) 1 d PR B 2
H35F H 0.5973 0.9294 0.9038 0.177 Uiso 0.211(12) 1 d PR B 2
C36B C 0.450(3) 1.020(4) 0.875(4) 0.108(8) Uani 0.211(12) 1 d PDU . 2
H36C H 0.4589 0.9750 0.9118 0.130 Uiso 0.211(12) 1 calc PR B 2
H36D H 0.4465 1.0743 0.9010 0.130 Uiso 0.211(12) 1 calc PR B 2
C37B C 0.397(3) 1.002(3) 0.835(3) 0.125(11) Uani 0.211(12) 1 d PDU B 2
H37D H 0.3670 1.0142 0.8635 0.187 Uiso 0.211(12) 1 calc PR B 2
H37E H 0.3957 0.9412 0.8213 0.187 Uiso 0.211(12) 1 calc PR B 2
H37F H 0.3918 1.0363 0.7905 0.187 Uiso 0.211(12) 1 calc PR B 2
C38 C 0.5000 1.3469(5) 0.7500 0.0478(19) Uani 1 2 d S . .
C40 C 0.3299(4) 0.4023(7) 0.4659(7) 0.096(4) Uani 0.688(10) 1 d PDU C 1
H40A H 0.3418 0.4625 0.4724 0.115 Uiso 0.688(10) 1 calc PR C 1
H40B H 0.3216 0.3905 0.4134 0.115 Uiso 0.688(10) 1 calc PR C 1
C41 C 0.2786(6) 0.3874(11) 0.5000(9) 0.135(5) Uani 0.688(10) 1 d PDU C 1
H41A H 0.2522 0.4351 0.4890 0.203 Uiso 0.688(10) 1 calc PR C 1
H41B H 0.2892 0.3827 0.5526 0.203 Uiso 0.688(10) 1 calc PR C 1
H41C H 0.2602 0.3346 0.4811 0.203 Uiso 0.688(10) 1 calc PR C 1
C42 C 0.3877(6) 0.2691(7) 0.4541(7) 0.097(4) Uani 0.688(10) 1 d PDU C 1
H42A H 0.3741 0.2833 0.4028 0.117 Uiso 0.688(10) 1 calc PR C 1
H42B H 0.4292 0.2596 0.4586 0.117 Uiso 0.688(10) 1 calc PR C 1
C43 C 0.3607(7) 0.1900(9) 0.4718(9) 0.159(6) Uani 0.688(10) 1 d PDU C 1
H43A H 0.3623 0.1485 0.4330 0.239 Uiso 0.688(10) 1 calc PR C 1
H43B H 0.3209 0.2011 0.4770 0.239 Uiso 0.688(10) 1 calc PR C 1
H43C H 0.3806 0.1672 0.5174 0.239 Uiso 0.688(10) 1 calc PR C 1
C40B C 0.3168(6) 0.3695(18) 0.5094(15) 0.102(6) Uani 0.312(10) 1 d PDU C 2
H40C H 0.2946 0.3170 0.5138 0.122 Uiso 0.312(10) 1 calc PR C 2
H40D H 0.3178 0.4017 0.5551 0.122 Uiso 0.312(10) 1 calc PR C 2
C41B C 0.2872(15) 0.421(2) 0.4495(17) 0.127(8) Uani 0.312(10) 1 d PDU C 2
H41D H 0.2512 0.4418 0.4626 0.190 Uiso 0.312(10) 1 calc PR C 2
H41E H 0.2797 0.3862 0.4057 0.190 Uiso 0.312(10) 1 calc PR C 2
H41F H 0.3110 0.4696 0.4405 0.190 Uiso 0.312(10) 1 calc PR C 2
C42B C 0.3675(12) 0.2493(8) 0.4928(19) 0.115(6) Uani 0.312(10) 1 d PDU C 2
H42C H 0.3679 0.2227 0.5409 0.138 Uiso 0.312(10) 1 calc PR C 2
H42D H 0.3305 0.2374 0.4630 0.138 Uiso 0.312(10) 1 calc PR C 2
C43B C 0.4141(12) 0.216(2) 0.457(2) 0.141(9) Uani 0.312(10) 1 d PDU C 2
H43D H 0.4044 0.1592 0.4386 0.212 Uiso 0.312(10) 1 calc PR C 2
H43E H 0.4488 0.2136 0.4926 0.212 Uiso 0.312(10) 1 calc PR C 2
H43F H 0.4202 0.2540 0.4175 0.212 Uiso 0.312(10) 1 calc PR C 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
Gd1 O4 2.285(3) 3_545 ?
Gd1 O3 2.307(3) 7_566 ?
Gd1 O6 2.366(4) 1_545 ?
Gd1 O5 2.376(4) . ?
Gd1 O2 2.387(3) . ?
Gd1 O7 2.432(3) . ?
Gd1 O1 2.464(3) 2_656 ?
Gd1 O2 2.563(3) 2_656 ?
Gd1 C1 2.877(5) 2_656 ?
Gd1 Gd1 3.8381(10) 2_656 ?
O1 C1 1.229(6) . ?
O1 Gd1 2.464(3) 2_656 ?
O2 C1 1.277(6) . ?
O2 Gd1 2.563(3) 2_656 ?
O3 C15 1.264(5) . ?
O3 Gd1 2.307(3) 7_566 ?
O4 C15 1.244(5) . ?
O4 Gd1 2.285(3) 3_455 ?
O5 C20 1.241(5) . ?
O6 C38 1.227(5) . ?
O6 Gd1 2.366(4) 1_565 ?
O7 C39 1.223(6) . ?
N1 C39 1.275(7) . ?
N1 C42 1.483(8) . ?
N1 C40 1.483(9) . ?
N1 C40B 1.488(10) . ?
N1 C42B 1.489(10) . ?
C1 C2 1.495(6) . ?
C1 Gd1 2.877(5) 2_656 ?
C2 C7 1.370(7) . ?
C2 C3 1.383(7) . ?
C3 C4 1.384(6) . ?
C4 C5 1.385(7) . ?
C4 C8 1.530(7) . ?
C5 C6 1.378(8) . ?
C5 C10 1.465(7) . ?
C6 C7 1.384(7) . ?
C8 C18 1.498(10) . ?
C8 C9 1.521(7) . ?
C8 C16 1.560(11) . ?
C9 C10 1.374(7) . ?
C9 C14 1.385(7) . ?
C10 C11 1.385(7) . ?
C11 C12 1.378(7) . ?
C12 C13 1.378(7) . ?
C13 C14 1.383(6) . ?
C13 C15 1.491(6) . ?
C16 C17B 1.368(12) . ?
C16 C17 1.375(10) . ?
C18 C19 1.356(10) . ?
C18 C19B 1.366(12) . ?
C20 O5 1.241(5) 2_656 ?
C20 C21 1.481(12) 2_656 ?
C20 C21 1.481(12) . ?
C21 C21 0.46(5) 2_656 ?
C21 C26 1.11(2) 2_656 ?
C21 C22 1.47(3) . ?
C21 C26 1.32(3) . ?
C21 C22 1.79(3) 2_656 ?
C22 C26 0.831(13) 2_656 ?
C22 C23 1.346(18) . ?
C22 C21 1.79(3) 2_656 ?
C23 C24 1.29(4) . ?
C23 C26 1.373(17) 2_656 ?
C23 C25 1.39(4) 2_656 ?
C23 C33 1.679(18) 2_656 ?
C23 C36B 1.93(9) 2_656 ?
C24 C25 0.52(3) 2_656 ?
C24 C33 1.10(3) 2_656 ?
C24 C25 1.35(2) . ?
C24 C27 1.58(3) . ?
C24 C24 1.62(6) 2_656 ?
C24 C26 1.77(3) 2_656 ?
C24 C32 1.97(4) 2_656 ?
C25 C24 0.52(3) 2_656 ?
C25 C25 1.02(6) 2_656 ?
C25 C23 1.39(4) 2_656 ?
C25 C26 1.44(3) . ?
C25 C33 1.55(2) . ?
C25 C26 1.92(2) 2_656 ?
C25 C27 1.99(3) 2_656 ?
C26 C22 0.831(13) 2_656 ?
C26 C21 1.11(2) 2_656 ?
C26 C23 1.373(17) 2_656 ?
C26 C26 1.62(3) 2_656 ?
C26 C24 1.77(3) 2_656 ?
C26 C25 1.92(2) 2_656 ?
C27 C32 0.59(2) 2_656 ?
C27 C33 1.09(2) 2_656 ?
C27 C32 1.346(19) . ?
C27 C28 1.35(3) . ?
C27 C27 1.64(4) 2_656 ?
C27 C31 1.80(2) 2_656 ?
C27 C36 1.98(6) 2_656 ?
C27 C25 1.99(3) 2_656 ?
C28 C29 1.371(17) . ?
C28 C31 1.481(17) 2_656 ?
C28 C32 1.49(2) 2_656 ?
C28 C33 1.651(18) 2_656 ?
C28 C36 1.88(5) 2_656 ?
C28 C36B 1.98(7) 2_656 ?
C29 C31 0.941(15) 2_656 ?
C29 C30 1.372(19) . ?
C29 C30 1.988(18) 2_656 ?
C30 C30 0.66(2) 2_656 ?
C30 C31 0.996(14) 2_656 ?
C30 C31 1.387(17) . ?
C30 C38 1.545(12) . ?
C30 C29 1.988(18) 2_656 ?
C31 C29 0.941(15) 2_656 ?
C31 C30 0.996(14) 2_656 ?
C31 C32 1.46(2) . ?
C31 C28 1.481(17) 2_656 ?
C31 C31 1.54(3) 2_656 ?
C31 C27 1.80(2) 2_656 ?
C31 C32 1.93(2) 2_656 ?
C32 C27 0.59(2) 2_656 ?
C32 C32 1.07(4) 2_656 ?
C32 C33 1.48(2) . ?
C32 C28 1.49(2) 2_656 ?
C32 C31 1.93(2) 2_656 ?
C32 C24 1.97(4) 2_656 ?
C33 C27 1.09(2) 2_656 ?
C33 C24 1.10(3) 2_656 ?
C33 C36B 1.50(9) . ?
C33 C34 1.51(2) . ?
C33 C36 1.60(6) . ?
C33 C28 1.651(18) 2_656 ?
C33 C23 1.679(18) 2_656 ?
C34 C35 1.364(12) . ?
C34 C35B 1.368(12) . ?
C36 C37 1.371(12) . ?
C36 C28 1.88(5) 2_656 ?
C36 C27 1.98(6) 2_656 ?
C36B C37B 1.370(12) . ?
C36B C23 1.93(9) 2_656 ?
C36B C28 1.98(7) 2_656 ?
C38 O6 1.227(5) 2_656 ?
C38 C30 1.545(12) 2_656 ?
C40 C41 1.445(11) . ?
C42 C43 1.432(11) . ?
C40B C41B 1.446(12) . ?
C42B C43B 1.436(12) . ?

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
O4 Gd1 O3 84.78(12) 3_545 7_566 ?
O4 Gd1 O6 76.36(13) 3_545 1_545 ?
O3 Gd1 O6 144.77(12) 7_566 1_545 ?
O4 Gd1 O5 136.83(15) 3_545 . ?
O3 Gd1 O5 73.10(12) 7_566 . ?
O6 Gd1 O5 139.18(13) 1_545 . ?
O4 Gd1 O2 150.38(12) 3_545 . ?
O3 Gd1 O2 112.03(11) 7_566 . ?
O6 Gd1 O2 76.30(12) 1_545 . ?
O5 Gd1 O2 72.70(13) . . ?
O4 Gd1 O7 82.30(12) 3_545 . ?
O3 Gd1 O7 74.32(13) 7_566 . ?
O6 Gd1 O7 73.87(13) 1_545 . ?
O5 Gd1 O7 124.20(14) . . ?
O2 Gd1 O7 79.38(11) . . ?
O4 Gd1 O1 75.40(13) 3_545 2_656 ?
O3 Gd1 O1 97.51(13) 7_566 2_656 ?
O6 Gd1 O1 105.94(14) 1_545 2_656 ?
O5 Gd1 O1 71.49(16) . 2_656 ?
O2 Gd1 O1 123.40(11) . 2_656 ?
O7 Gd1 O1 156.93(13) . 2_656 ?
O4 Gd1 O2 103.77(11) 3_545 2_656 ?
O3 Gd1 O2 141.93(11) 7_566 2_656 ?
O6 Gd1 O2 72.37(11) 1_545 2_656 ?
O5 Gd1 O2 75.89(12) . 2_656 ?
O2 Gd1 O2 78.40(11) . 2_656 ?
O7 Gd1 O2 143.02(12) . 2_656 ?
O1 Gd1 O2 51.27(11) 2_656 2_656 ?
O4 Gd1 C1 91.05(13) 3_545 2_656 ?
O3 Gd1 C1 118.97(14) 7_566 2_656 ?
O6 Gd1 C1 91.20(14) 1_545 2_656 ?
O5 Gd1 C1 69.57(15) . 2_656 ?
O2 Gd1 C1 100.68(13) . 2_656 ?
O7 Gd1 C1 164.69(14) . 2_656 ?
O1 Gd1 C1 25.10(12) 2_656 2_656 ?
O2 Gd1 C1 26.36(12) 2_656 2_656 ?
O4 Gd1 Gd1 134.40(8) 3_545 2_656 ?
O3 Gd1 Gd1 139.39(8) 7_566 2_656 ?
O6 Gd1 Gd1 69.53(9) 1_545 2_656 ?
O5 Gd1 Gd1 69.66(9) . 2_656 ?
O2 Gd1 Gd1 40.86(7) . 2_656 ?
O7 Gd1 Gd1 114.76(9) . 2_656 ?
O1 Gd1 Gd1 85.68(8) 2_656 2_656 ?
O2 Gd1 Gd1 37.54(7) 2_656 2_656 ?
C1 Gd1 Gd1 61.11(10) 2_656 2_656 ?
C1 O1 Gd1 96.6(3) . 2_656 ?
C1 O2 Gd1 145.2(3) . . ?
C1 O2 Gd1 90.7(3) . 2_656 ?
Gd1 O2 Gd1 101.60(11) . 2_656 ?
C15 O3 Gd1 137.3(3) . 7_566 ?
C15 O4 Gd1 159.9(4) . 3_455 ?
C20 O5 Gd1 137.3(4) . . ?
C38 O6 Gd1 136.8(4) . 1_565 ?
C39 O7 Gd1 127.0(4) . . ?
C39 N1 C42 121.5(7) . . ?
C39 N1 C40 117.2(7) . . ?
C42 N1 C40 113.7(8) . . ?
C39 N1 C40B 116.9(11) . . ?
C42 N1 C40B 120.2(12) . . ?
C40 N1 C40B 40.4(12) . . ?
C39 N1 C42B 124.3(14) . . ?
C42 N1 C42B 37.5(12) . . ?
C40 N1 C42B 117.3(14) . . ?
C40B N1 C42B 97.6(16) . . ?
O1 C1 O2 120.6(4) . . ?
O1 C1 C2 120.0(5) . . ?
O2 C1 C2 119.4(4) . . ?
O1 C1 Gd1 58.3(2) . 2_656 ?
O2 C1 Gd1 63.0(2) . 2_656 ?
C2 C1 Gd1 171.5(4) . 2_656 ?
C7 C2 C3 120.8(5) . . ?
C7 C2 C1 119.6(5) . . ?
C3 C2 C1 119.6(5) . . ?
C2 C3 C4 119.6(5) . . ?
C3 C4 C5 119.6(5) . . ?
C3 C4 C8 129.4(5) . . ?
C5 C4 C8 111.0(4) . . ?
C6 C5 C4 120.3(5) . . ?
C6 C5 C10 131.3(5) . . ?
C4 C5 C10 108.3(5) . . ?
C5 C6 C7 119.9(6) . . ?
C2 C7 C6 119.8(5) . . ?
C18 C8 C9 112.7(6) . . ?
C18 C8 C4 112.6(6) . . ?
C9 C8 C4 100.3(4) . . ?
C18 C8 C16 107.0(7) . . ?
C9 C8 C16 111.3(6) . . ?
C4 C8 C16 113.0(6) . . ?
C10 C9 C14 119.4(5) . . ?
C10 C9 C8 111.5(4) . . ?
C14 C9 C8 129.1(5) . . ?
C9 C10 C11 121.5(5) . . ?
C9 C10 C5 108.8(5) . . ?
C11 C10 C5 129.7(5) . . ?
C12 C11 C10 118.5(5) . . ?
C13 C12 C11 120.7(5) . . ?
C12 C13 C14 120.2(4) . . ?
C12 C13 C15 119.3(4) . . ?
C14 C13 C15 120.5(4) . . ?
C13 C14 C9 119.7(5) . . ?
O4 C15 O3 124.8(4) . . ?
O4 C15 C13 117.8(4) . . ?
O3 C15 C13 117.3(4) . . ?
C17B C16 C17 90(2) . . ?
C17B C16 C8 130(2) . . ?
C17 C16 C8 115.1(9) . . ?
C19 C18 C19B 20(4) . . ?
C19 C18 C8 114.9(12) . . ?
C19B C18 C8 120(5) . . ?
O5 C20 O5 124.8(7) . 2_656 ?
O5 C20 C21 122.5(12) . 2_656 ?
O5 C20 C21 112.1(12) 2_656 2_656 ?
O5 C20 C21 112.1(12) . . ?
O5 C20 C21 122.5(12) 2_656 . ?
C21 C20 C21 18.0(18) 2_656 . ?
O7 C39 N1 127.1(6) . . ?
C21 C21 C26 107(5) 2_656 2_656 ?
C21 C21 C22 127(8) 2_656 . ?
C26 C21 C22 33.9(11) 2_656 . ?
C21 C21 C26 54(4) 2_656 . ?
C26 C21 C26 83.2(15) 2_656 . ?
C22 C21 C26 117.1(14) . . ?
C21 C21 C20 81.0(9) 2_656 . ?
C26 C21 C20 146(3) 2_656 . ?
C22 C21 C20 115.4(17) . . ?
C26 C21 C20 124.5(19) . . ?
C21 C21 C22 41(7) 2_656 2_656 ?
C26 C21 C22 108.3(15) 2_656 2_656 ?
C22 C21 C22 142.1(13) . 2_656 ?
C26 C21 C22 25.7(8) . 2_656 ?
C20 C21 C22 99.1(15) . 2_656 ?
C26 C22 C23 74.0(15) 2_656 . ?
C26 C22 C21 48.0(13) 2_656 . ?
C23 C22 C21 120.3(13) . . ?
C26 C22 C21 43.4(12) 2_656 2_656 ?
C23 C22 C21 117.4(12) . 2_656 ?
C21 C22 C21 11.9(18) . 2_656 ?
C24 C23 C22 118.6(13) . . ?
C24 C23 C26 83.1(11) . 2_656 ?
C22 C23 C26 35.6(7) . 2_656 ?
C24 C23 C25 22.0(14) . 2_656 ?
C22 C23 C25 98.2(13) . 2_656 ?
C26 C23 C25 62.7(12) 2_656 2_656 ?
C24 C23 C33 40.8(12) . 2_656 ?
C22 C23 C33 157.0(12) . 2_656 ?
C26 C23 C33 122.1(11) 2_656 2_656 ?
C25 C23 C33 59.6(10) 2_656 2_656 ?
C24 C23 C36B 76(3) . 2_656 ?
C22 C23 C36B 151(3) . 2_656 ?
C26 C23 C36B 148(2) 2_656 2_656 ?
C25 C23 C36B 98(3) 2_656 2_656 ?
C33 C23 C36B 49(2) 2_656 2_656 ?
C25 C24 C33 143(10) 2_656 2_656 ?
C25 C24 C23 90(8) 2_656 . ?
C33 C24 C23 89(2) 2_656 . ?
C25 C24 C25 41(7) 2_656 . ?
C33 C24 C25 144(4) 2_656 . ?
C23 C24 C25 125(2) . . ?
C25 C24 C27 135(9) 2_656 . ?
C33 C24 C27 43.5(13) 2_656 . ?
C23 C24 C27 130.1(19) . . ?
C25 C24 C27 105(3) . . ?
C25 C24 C24 50(7) 2_656 2_656 ?
C33 C24 C24 127(2) 2_656 2_656 ?
C23 C24 C24 139.0(14) . 2_656 ?
C25 C24 C24 17(2) . 2_656 ?
C27 C24 C24 90.0(14) . 2_656 ?
C25 C24 C26 44(7) 2_656 2_656 ?
C33 C24 C26 136(3) 2_656 2_656 ?
C23 C24 C26 50.3(11) . 2_656 ?
C25 C24 C26 74.8(16) . 2_656 ?
C27 C24 C26 178(3) . 2_656 ?
C24 C24 C26 89.3(11) 2_656 2_656 ?
C25 C24 C32 121(9) 2_656 2_656 ?
C33 C24 C32 48.2(15) 2_656 2_656 ?
C23 C24 C32 136.8(18) . 2_656 ?
C25 C24 C32 97(3) . 2_656 ?
C27 C24 C32 14.6(11) . 2_656 ?
C24 C24 C32 80.3(10) 2_656 2_656 ?
C26 C24 C32 164(2) 2_656 2_656 ?
C24 C25 C25 119(9) 2_656 2_656 ?
C24 C25 C24 113(9) 2_656 . ?
C25 C25 C24 20(2) 2_656 . ?
C24 C25 C23 68(7) 2_656 2_656 ?
C25 C25 C23 153(4) 2_656 2_656 ?
C24 C25 C23 172(2) . 2_656 ?
C24 C25 C26 122(9) 2_656 . ?
C25 C25 C26 101.7(15) 2_656 . ?
C24 C25 C26 117.9(19) . . ?
C23 C25 C26 57.9(16) 2_656 . ?
C24 C25 C33 26(7) 2_656 . ?
C25 C25 C33 129.2(17) 2_656 . ?
C24 C25 C33 115(3) . . ?
C23 C25 C33 69.4(14) 2_656 . ?
C26 C25 C33 127(2) . . ?
C24 C25 C26 149(10) 2_656 2_656 ?
C25 C25 C26 47.1(12) 2_656 2_656 ?
C24 C25 C26 62.7(12) . 2_656 ?
C23 C25 C26 112(2) 2_656 2_656 ?
C26 C25 C26 55.3(12) . 2_656 ?
C33 C25 C26 174(3) . 2_656 ?
C24 C25 C27 34(7) 2_656 2_656 ?
C25 C25 C27 96.1(16) 2_656 2_656 ?
C24 C25 C27 83(3) . 2_656 ?
C23 C25 C27 99.7(13) 2_656 2_656 ?
C26 C25 C27 156(2) . 2_656 ?
C33 C25 C27 33.0(10) . 2_656 ?
C26 C25 C27 143(2) 2_656 2_656 ?
C22 C26 C21 98(2) 2_656 2_656 ?
C22 C26 C23 70.4(15) 2_656 2_656 ?
C21 C26 C23 161.0(19) 2_656 2_656 ?
C22 C26 C21 111.0(18) 2_656 . ?
C21 C26 C21 20(2) 2_656 . ?
C23 C26 C21 178.6(16) 2_656 . ?
C22 C26 C25 130(2) 2_656 . ?
C21 C26 C25 131(2) 2_656 . ?
C23 C26 C25 59.4(13) 2_656 . ?
C21 C26 C25 119.2(18) . . ?
C22 C26 C26 152.0(15) 2_656 2_656 ?
C21 C26 C26 54.0(14) 2_656 2_656 ?
C23 C26 C26 135.8(8) 2_656 2_656 ?
C21 C26 C26 42.8(12) . 2_656 ?
C25 C26 C26 77.7(13) . 2_656 ?
C22 C26 C24 116.8(19) 2_656 2_656 ?
C21 C26 C24 140(2) 2_656 2_656 ?
C23 C26 C24 46.5(11) 2_656 2_656 ?
C21 C26 C24 132.1(16) . 2_656 ?
C25 C26 C24 15(2) . 2_656 ?
C26 C26 C24 89.5(10) 2_656 2_656 ?
C22 C26 C25 159(2) 2_656 2_656 ?
C21 C26 C25 100.0(18) 2_656 2_656 ?
C23 C26 C25 89.1(14) 2_656 2_656 ?
C21 C26 C25 89.5(16) . 2_656 ?
C25 C26 C25 31(2) . 2_656 ?
C26 C26 C25 47.0(11) 2_656 2_656 ?
C24 C26 C25 42.6(7) 2_656 2_656 ?
C32 C27 C33 121(5) 2_656 2_656 ?
C32 C27 C32 51(4) 2_656 . ?
C33 C27 C32 142(2) 2_656 . ?
C32 C27 C28 91(4) 2_656 . ?
C33 C27 C28 84.2(18) 2_656 . ?
C32 C27 C28 128(2) . . ?
C32 C27 C24 123(4) 2_656 . ?
C33 C27 C24 43.8(17) 2_656 . ?
C32 C27 C24 105(2) . . ?
C28 C27 C24 126(2) . . ?
C32 C27 C27 51(4) 2_656 2_656 ?
C33 C27 C27 122.7(16) 2_656 2_656 ?
C32 C27 C27 19.7(12) . 2_656 ?
C28 C27 C27 139.7(11) . 2_656 ?
C24 C27 C27 89.4(14) . 2_656 ?
C32 C27 C31 47(3) 2_656 2_656 ?
C33 C27 C31 130(2) 2_656 2_656 ?
C32 C27 C31 74.3(15) . 2_656 ?
C28 C27 C31 53.9(10) . 2_656 ?
C24 C27 C31 167(2) . 2_656 ?
C27 C27 C31 87.0(8) 2_656 2_656 ?
C32 C27 C36 156(5) 2_656 2_656 ?
C33 C27 C36 54.0(17) 2_656 2_656 ?
C32 C27 C36 150.3(17) . 2_656 ?
C28 C27 C36 65.5(18) . 2_656 ?
C24 C27 C36 72(2) . 2_656 ?
C27 C27 C36 153.8(19) 2_656 2_656 ?
C31 C27 C36 115.0(19) 2_656 2_656 ?
C32 C27 C25 113(4) 2_656 2_656 ?
C33 C27 C25 50.7(15) 2_656 2_656 ?
C32 C27 C25 95.6(18) . 2_656 ?
C28 C27 C25 134.8(19) . 2_656 ?
C24 C27 C25 11(2) . 2_656 ?
C27 C27 C25 79.2(11) 2_656 2_656 ?
C31 C27 C25 159.4(15) 2_656 2_656 ?
C36 C27 C25 82.7(19) 2_656 2_656 ?
C27 C28 C29 115.5(14) . . ?
C27 C28 C31 78.6(12) . 2_656 ?
C29 C28 C31 38.3(7) . 2_656 ?
C27 C28 C32 23.3(9) . 2_656 ?
C29 C28 C32 97.4(12) . 2_656 ?
C31 C28 C32 59.1(10) 2_656 2_656 ?
C27 C28 C33 41.1(10) . 2_656 ?
C29 C28 C33 152.8(13) . 2_656 ?
C31 C28 C33 114.8(11) 2_656 2_656 ?
C32 C28 C33 56.0(10) 2_656 2_656 ?
C27 C28 C36 74(2) . 2_656 ?
C29 C28 C36 146(2) . 2_656 ?
C31 C28 C36 142.9(18) 2_656 2_656 ?
C32 C28 C36 97(2) 2_656 2_656 ?
C33 C28 C36 54(2) 2_656 2_656 ?
C27 C28 C36B 75(3) . 2_656 ?
C29 C28 C36B 155(3) . 2_656 ?
C31 C28 C36B 151(2) 2_656 2_656 ?
C32 C28 C36B 97(3) 2_656 2_656 ?
C33 C28 C36B 48(3) 2_656 2_656 ?
C36 C28 C36B 11(3) 2_656 2_656 ?
C31 C29 C28 77.2(14) 2_656 . ?
C31 C29 C30 46.5(10) 2_656 . ?
C28 C29 C30 122.4(13) . . ?
C31 C29 C30 38.8(10) 2_656 2_656 ?
C28 C29 C30 115.7(11) . 2_656 ?
C30 C29 C30 8.5(11) . 2_656 ?
C30 C30 C31 112(2) 2_656 2_656 ?
C30 C30 C29 154(4) 2_656 . ?
C31 C30 C29 43.3(9) 2_656 . ?
C30 C30 C31 41.8(15) 2_656 . ?
C31 C30 C31 78.5(15) 2_656 . ?
C29 C30 C31 120.4(12) . . ?
C30 C30 C38 77.6(4) 2_656 . ?
C31 C30 C38 159(2) 2_656 . ?
C29 C30 C38 122.6(10) . . ?
C31 C30 C38 116.9(10) . . ?
C30 C30 C29 18(2) 2_656 2_656 ?
C31 C30 C29 101.5(13) 2_656 2_656 ?
C29 C30 C29 144.6(13) . 2_656 ?
C31 C30 C29 25.2(6) . 2_656 ?
C38 C30 C29 92.0(8) . 2_656 ?
C29 C31 C30 90.2(15) 2_656 2_656 ?
C29 C31 C30 116.0(13) 2_656 . ?
C30 C31 C30 26.3(11) 2_656 . ?
C29 C31 C32 125.1(18) 2_656 . ?
C30 C31 C32 142.1(17) 2_656 . ?
C30 C31 C32 118.3(14) . . ?
C29 C31 C28 64.5(13) 2_656 2_656 ?
C30 C31 C28 151.5(16) 2_656 2_656 ?
C30 C31 C28 172.7(16) . 2_656 ?
C32 C31 C28 60.6(10) . 2_656 ?
C29 C31 C31 148.9(16) 2_656 2_656 ?
C30 C31 C31 62.1(11) 2_656 2_656 ?
C30 C31 C31 39.4(8) . 2_656 ?
C32 C31 C31 80.2(10) . 2_656 ?
C28 C31 C31 137.0(8) 2_656 2_656 ?
C29 C31 C27 110.6(16) 2_656 2_656 ?
C30 C31 C27 147.6(18) 2_656 2_656 ?
C30 C31 C27 129.5(14) . 2_656 ?
C32 C31 C27 17.1(10) . 2_656 ?
C28 C31 C27 47.6(9) 2_656 2_656 ?
C31 C31 C27 90.2(9) 2_656 2_656 ?
C29 C31 C32 148.3(16) 2_656 2_656 ?
C30 C31 C32 109.1(15) 2_656 2_656 ?
C30 C31 C32 87.5(11) . 2_656 ?
C32 C31 C32 33.3(14) . 2_656 ?
C28 C31 C32 89.5(10) 2_656 2_656 ?
C31 C31 C32 48.2(7) 2_656 2_656 ?
C27 C31 C32 42.1(7) 2_656 2_656 ?
C27 C32 C32 104(5) 2_656 2_656 ?
C27 C32 C27 110(5) 2_656 . ?
C32 C32 C27 25.1(12) 2_656 . ?
C27 C32 C31 116(4) 2_656 . ?
C32 C32 C31 98.2(11) 2_656 . ?
C27 C32 C31 115.0(17) . . ?
C27 C32 C33 39(3) 2_656 . ?
C32 C32 C33 128.6(12) 2_656 . ?
C27 C32 C33 117(2) . . ?
C31 C32 C33 127.6(16) . . ?
C27 C32 C28 66(4) 2_656 2_656 ?
C32 C32 C28 142(2) 2_656 2_656 ?
C27 C32 C28 167.2(17) . 2_656 ?
C31 C32 C28 60.3(11) . 2_656 ?
C33 C32 C28 67.7(11) . 2_656 ?
C27 C32 C31 132(4) 2_656 2_656 ?
C32 C32 C31 48.5(8) 2_656 2_656 ?
C27 C32 C31 63.6(11) . 2_656 ?
C31 C32 C31 51.6(11) . 2_656 ?
C33 C32 C31 171.7(15) . 2_656 ?
C28 C32 C31 109.8(13) 2_656 2_656 ?
C27 C32 C24 43(4) 2_656 2_656 ?
C32 C32 C24 95.7(12) 2_656 2_656 ?
C27 C32 C24 84.3(18) . 2_656 ?
C31 C32 C24 157.3(16) . 2_656 ?
C33 C32 C24 33.6(11) . 2_656 ?
C28 C32 C24 98.1(13) 2_656 2_656 ?
C31 C32 C24 144.1(15) 2_656 2_656 ?
C27 C33 C24 93(2) 2_656 2_656 ?
C27 C33 C32 20.0(14) 2_656 . ?
C24 C33 C32 98(2) 2_656 . ?
C27 C33 C36B 106(3) 2_656 . ?
C24 C33 C36B 103(4) 2_656 . ?
C32 C33 C36B 123(3) . . ?
C27 C33 C34 127.9(17) 2_656 . ?
C24 C33 C34 124(2) 2_656 . ?
C32 C33 C34 110.4(13) . . ?
C36B C33 C34 100(3) . . ?
C27 C33 C25 96(2) 2_656 . ?
C24 C33 C25 12(3) 2_656 . ?
C32 C33 C25 97.8(17) . . ?
C36B C33 C25 113(3) . . ?
C34 C33 C25 114.2(18) . . ?
C27 C33 C36 93(2) 2_656 . ?
C24 C33 C36 102(3) 2_656 . ?
C32 C33 C36 110.0(18) . . ?
C36B C33 C36 14(3) . . ?
C34 C33 C36 111(2) . . ?
C25 C33 C36 113(2) . . ?
C27 C33 C28 54.7(14) 2_656 2_656 ?
C24 C33 C28 145(2) 2_656 2_656 ?
C32 C33 C28 56.3(10) . 2_656 ?
C36B C33 C28 77(3) . 2_656 ?
C34 C33 C28 89.6(10) . 2_656 ?
C25 C33 C28 150.8(17) . 2_656 ?
C36 C33 C28 70.4(17) . 2_656 ?
C27 C33 C23 140.4(18) 2_656 2_656 ?
C24 C33 C23 50.4(19) 2_656 2_656 ?
C32 C33 C23 148.5(14) . 2_656 ?
C36B C33 C23 74(3) . 2_656 ?
C34 C33 C23 89.6(10) . 2_656 ?
C25 C33 C23 51.0(15) . 2_656 ?
C36 C33 C23 83.1(17) . 2_656 ?
C28 C33 C23 151.3(12) 2_656 2_656 ?
C35 C34 C35B 68(2) . . ?
C35 C34 C33 116(2) . . ?
C35B C34 C33 132(2) . . ?
C37 C36 C33 119(4) . . ?
C37 C36 C28 111(3) . 2_656 ?
C33 C36 C28 56.0(17) . 2_656 ?
C37 C36 C27 94(3) . 2_656 ?
C33 C36 C27 33.4(14) . 2_656 ?
C28 C36 C27 41.0(13) 2_656 2_656 ?
C37B C36B C33 116(6) . . ?
C37B C36B C23 99(4) . 2_656 ?
C33 C36B C23 57(3) . 2_656 ?
C37B C36B C28 115(4) . 2_656 ?
C33 C36B C28 55(2) . 2_656 ?
C23 C36B C28 111(5) 2_656 2_656 ?
O6 C38 O6 126.5(7) 2_656 . ?
O6 C38 C30 128.2(7) 2_656 . ?
O6 C38 C30 105.1(6) . . ?
O6 C38 C30 105.1(6) 2_656 2_656 ?
O6 C38 C30 128.2(7) . 2_656 ?
C30 C38 C30 24.8(8) . 2_656 ?
C41 C40 N1 109.3(11) . . ?
C43 C42 N1 115.0(11) . . ?
C41B C40B N1 114(2) . . ?
C43B C42B N1 106(2) . . ?

_diffrn_measured_fraction_theta_max 0.990
_diffrn_reflns_theta_full        25.22
_diffrn_measured_fraction_theta_full 0.990
_refine_diff_density_max         1.194
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.090
