# Electronic Supplementary Material (ESI) for CrystEngComm.
# This journal is © The Royal Society of Chemistry 2016

####################################################################### 
# 
# 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. 
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data_Mg-TCMTB
_database_code_depnum_ccdc_archive 'CCDC 1499883'
_audit_update_record             
;
2016-10-03 deposited with the CCDC.
2016-10-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C78 H84 Mg4 N2 O27'
_chemical_formula_weight         1578.71

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'
Mg Mg 0.0486 0.0363 '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'

_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                   16.746(6)
_cell_length_b                   34.094(13)
_cell_length_c                   19.114(8)
_cell_angle_alpha                90
_cell_angle_beta                 104.321(6)
_cell_angle_gamma                90
_cell_volume                     10574(7)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    6827
_cell_measurement_theta_min      1.9
_cell_measurement_theta_max      25.0

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.992
_exptl_crystal_F_000             3320
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.096
_shelx_estimated_absorpt_T_min   0.981
_shelx_estimated_absorpt_T_max   0.981
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9811
_exptl_absorpt_correction_T_max  0.9811
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku Saturn724+'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            76724
_diffrn_reflns_av_unetI/netI     0.1100
_diffrn_reflns_av_R_equivalents  0.1113
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       40
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_theta_min         1.879
_diffrn_reflns_theta_max         24.999
_diffrn_reflns_theta_full        24.999
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             18580
_reflns_number_gt                10827
_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_cell_refinement       ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  ?
_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)+(0.1435P)²+6.9618P] 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_number_reflns         18580
_refine_ls_number_parameters     995
_refine_ls_number_restraints     26
_refine_ls_R_factor_all          0.1528
_refine_ls_R_factor_gt           0.0967
_refine_ls_wR_factor_ref         0.2925
_refine_ls_wR_factor_gt          0.2591
_refine_ls_goodness_of_fit_ref   1.034
_refine_ls_restrained_S_all      1.035
_refine_ls_shift/su_max          0.004
_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
Mg1 Mg 0.51070(8) -0.16768(4) 1.53172(7) 0.0320(3) Uani 1 1 d . . . . .
Mg2 Mg 0.29403(8) -0.17762(4) 1.48228(7) 0.0313(3) Uani 1 1 d . . . . .
Mg3 Mg 0.00449(8) -0.12496(4) 1.49347(7) 0.0351(3) Uani 1 1 d . . . . .
Mg4 Mg 0.20476(8) 0.34618(4) 2.03863(8) 0.0380(4) Uani 1 1 d . . . . .
O1 O 0.39749(17) -0.02413(10) 1.17212(15) 0.0466(8) Uani 1 1 d . . . . .
O2 O 0.45717(19) -0.13378(9) 1.44583(17) 0.0484(8) Uani 1 1 d . . . . .
O3 O 0.32171(18) -0.14162(9) 1.40636(16) 0.0440(8) Uani 1 1 d . . . . .
O4 O 0.35688(16) -0.03383(10) 0.84183(15) 0.0430(8) Uani 1 1 d . . . . .
O5 O 0.32177(18) -0.14042(9) 0.56548(16) 0.0423(8) Uani 1 1 d . . . . .
O6 O 0.45896(18) -0.13850(10) 0.60329(17) 0.0476(8) Uani 1 1 d . . . . .
O7 O 0.46154(19) 0.11985(9) 1.04791(18) 0.0515(9) Uani 1 1 d . . . . .
O8 O 0.58687(16) 0.29197(8) 0.99159(16) 0.0381(7) Uani 1 1 d . . . . .
O9 O 0.69040(18) 0.26994(9) 1.07617(18) 0.0484(9) Uani 1 1 d . . . . .
O10 O -0.14615(18) -0.02280(12) 1.83368(16) 0.0568(10) Uani 1 1 d . . . . .
O11 O -0.04366(17) -0.11050(10) 1.57793(16) 0.0445(8) Uani 1 1 d . . . . .
O12 O -0.17725(18) -0.12749(10) 1.55672(16) 0.0481(8) Uani 1 1 d . . . . .
O13 O -0.0364(3) 0.13467(13) 2.0028(4) 0.132(2) Uani 1 1 d . U . . .
O14 O 0.1470(2) 0.29703(12) 2.0368(3) 0.0937(16) Uani 1 1 d . U . . .
O15 O 0.0189(2) 0.31718(10) 1.99564(18) 0.0515(9) Uani 1 1 d . . . . .
O16 O -0.11473(17) -0.00515(10) 2.16216(15) 0.0462(8) Uani 1 1 d . . . . .
O17 O -0.24223(19) -0.11429(12) 2.38077(19) 0.0704(12) Uani 1 1 d . . . . .
O18 O -0.11155(17) -0.11847(9) 2.42489(15) 0.0412(8) Uani 1 1 d . . . . .
O19 O 0.5802(2) -0.20070(10) 1.62002(19) 0.0649(11) Uani 1 1 d D U . . .
O20 O 0.0408(2) -0.06753(10) 1.47927(17) 0.0515(9) Uani 1 1 d . . . . .
O21 O 0.60953(17) -0.12726(9) 1.55353(16) 0.0424(8) Uani 1 1 d . . . . .
O22 O 0.68740(18) -0.17223(9) 1.46955(17) 0.0463(8) Uani 1 1 d . . . . .
O23 O 0.56709(17) -0.19995(9) 1.46649(17) 0.0480(8) Uani 1 1 d . . . . .
O24 O 0.25251(19) -0.21707(10) 1.55073(19) 0.0555(9) Uani 1 1 d . . . . .
O25 O 0.11934(17) -0.13226(10) 1.56491(15) 0.0429(8) Uani 1 1 d . . . . .
O26 O 0.05011(17) -0.13860(10) 1.40476(16) 0.0478(8) Uani 1 1 d . . . . .
O27 O 0.17636(17) -0.15912(10) 1.45246(16) 0.0442(8) Uani 1 1 d . . . . .
N2 N 0.1231(2) -0.01640(12) 1.4782(2) 0.0506(11) Uani 1 1 d . . . . .
C1 C 0.3505(2) 0.00665(12) 1.0582(2) 0.0291(9) Uani 1 1 d . . . . .
C2 C 0.3747(2) -0.01537(13) 1.0043(2) 0.0319(10) Uani 1 1 d . . . . .
C3 C 0.3986(2) 0.00440(12) 0.94878(19) 0.0273(9) Uani 1 1 d . . . . .
C4 C 0.3964(2) 0.04497(14) 0.9449(2) 0.0361(10) Uani 1 1 d . . . . .
C5 C 0.3750(2) 0.06678(12) 1.0003(2) 0.0336(10) Uani 1 1 d . . . . .
C6 C 0.3541(2) 0.04757(13) 1.0574(2) 0.0318(10) Uani 1 1 d . . . . .
C7 C 0.3752(3) -0.05948(13) 1.0061(2) 0.0422(11) Uani 1 1 d . . . . .
H7A H 0.3569 -0.0686 1.0482 0.063 Uiso 1 1 calc R U . . .
H7B H 0.3379 -0.0696 0.9619 0.063 Uiso 1 1 calc R U . . .
H7C H 0.4312 -0.0690 1.0092 0.063 Uiso 1 1 calc R U . . .
C8 C 0.4144(3) 0.06660(16) 0.8797(3) 0.0567(14) Uani 1 1 d . . . . .
H8A H 0.4101 0.0950 0.8863 0.085 Uiso 1 1 calc R U . . .
H8B H 0.4702 0.0601 0.8759 0.085 Uiso 1 1 calc R U . . .
H8C H 0.3743 0.0585 0.8355 0.085 Uiso 1 1 calc R U . . .
C9 C 0.3353(3) 0.07064(15) 1.1189(2) 0.0491(13) Uani 1 1 d . . . . .
H9A H 0.3219 0.0525 1.1542 0.074 Uiso 1 1 calc R U . . .
H9B H 0.3836 0.0863 1.1423 0.074 Uiso 1 1 calc R U . . .
H9C H 0.2884 0.0881 1.1002 0.074 Uiso 1 1 calc R U . . .
C10 C 0.3244(2) -0.01501(14) 1.1180(2) 0.0376(11) Uani 1 1 d . . . . .
H10A H 0.2874 0.0016 1.1385 0.045 Uiso 1 1 calc R U . . .
H10B H 0.2946 -0.0394 1.0990 0.045 Uiso 1 1 calc R U . . .
C11 C 0.3905(3) -0.04863(14) 1.2269(2) 0.0392(11) Uani 1 1 d . . . . .
C12 C 0.4625(3) -0.05998(15) 1.2742(2) 0.0480(13) Uani 1 1 d . . . . .
H12 H 0.5134 -0.0501 1.2680 0.058 Uiso 1 1 calc R U . . .
C13 C 0.4629(3) -0.08527(15) 1.3304(3) 0.0474(13) Uani 1 1 d . . . . .
H13 H 0.5137 -0.0931 1.3617 0.057 Uiso 1 1 calc R U . . .
C14 C 0.3891(3) -0.09939(14) 1.3414(2) 0.0400(11) Uani 1 1 d . . . . .
C15 C 0.3162(3) -0.08741(15) 1.2943(3) 0.0498(13) Uani 1 1 d . . . . .
H15 H 0.2653 -0.0968 1.3011 0.060 Uiso 1 1 calc R U . . .
C16 C 0.3156(3) -0.06230(16) 1.2379(3) 0.0511(13) Uani 1 1 d . . . . .
H16 H 0.2649 -0.0543 1.2067 0.061 Uiso 1 1 calc R U . . .
C17 C 0.3890(3) -0.12711(13) 1.4021(2) 0.0362(10) Uani 1 1 d . . . . .
C18 C 0.4288(3) -0.01889(15) 0.8939(2) 0.0402(11) Uani 1 1 d . . . . .
H18A H 0.4618 -0.0020 0.8695 0.048 Uiso 1 1 calc R U . . .
H18B H 0.4639 -0.0409 0.9176 0.048 Uiso 1 1 calc R U . . .
C19 C 0.3692(2) -0.05677(13) 0.7875(2) 0.0342(10) Uani 1 1 d . . . . .
C20 C 0.4458(3) -0.06464(15) 0.7744(2) 0.0469(12) Uani 1 1 d . . . . .
H20 H 0.4943 -0.0535 0.8043 0.056 Uiso 1 1 calc R U . . .
C21 C 0.4508(3) -0.08905(14) 0.7170(2) 0.0450(12) Uani 1 1 d . . . . .
H21 H 0.5034 -0.0949 0.7092 0.054 Uiso 1 1 calc R U . . .
C22 C 0.3821(3) -0.10483(13) 0.6718(2) 0.0380(10) Uani 1 1 d . . . . .
C23 C 0.3062(3) -0.09603(14) 0.6849(3) 0.0466(12) Uani 1 1 d . . . . .
H23 H 0.2576 -0.1064 0.6537 0.056 Uiso 1 1 calc R U . . .
C24 C 0.2993(3) -0.07274(16) 0.7419(2) 0.0476(13) Uani 1 1 d . . . . .
H24 H 0.2466 -0.0676 0.7501 0.057 Uiso 1 1 calc R U . . .
C25 C 0.3884(3) -0.12983(12) 0.6090(2) 0.0342(10) Uani 1 1 d . . . . .
C26 C 0.3821(3) 0.11056(14) 1.0010(3) 0.0459(12) Uani 1 1 d . . . . .
H26A H 0.3783 0.1206 0.9517 0.055 Uiso 1 1 calc R U . . .
H26B H 0.3375 0.1225 1.0195 0.055 Uiso 1 1 calc R U . . .
C27 C 0.4939(3) 0.15655(13) 1.0426(3) 0.0447(12) Uani 1 1 d . . . . .
C28 C 0.4586(3) 0.18510(13) 0.9931(2) 0.0423(11) Uani 1 1 d . . . . .
H28 H 0.4069 0.1804 0.9601 0.051 Uiso 1 1 calc R U . . .
C29 C 0.4985(3) 0.22028(13) 0.9919(2) 0.0393(11) Uani 1 1 d . . . . .
H29 H 0.4745 0.2395 0.9570 0.047 Uiso 1 1 calc R U . . .
C30 C 0.5729(3) 0.22824(14) 1.0403(3) 0.0456(12) Uani 1 1 d . . . . .
C31 C 0.6070(3) 0.19983(16) 1.0912(3) 0.0683(18) Uani 1 1 d . . . . .
H31 H 0.6576 0.2049 1.1255 0.082 Uiso 1 1 calc R U . . .
C32 C 0.5679(4) 0.16426(16) 1.0922(3) 0.0728(19) Uani 1 1 d . . . . .
H32 H 0.5919 0.1450 1.1270 0.087 Uiso 1 1 calc R U . . .
C33 C 0.6189(3) 0.26552(13) 1.0365(2) 0.0395(11) Uani 1 1 d . . . . .
C34 C -0.1028(2) 0.01669(16) 1.9374(2) 0.0415(12) Uani 1 1 d . . . . .
C35 C -0.1271(2) -0.00082(14) 1.9954(2) 0.0366(11) Uani 1 1 d . . . . .
C36 C -0.1518(2) 0.02443(13) 2.0451(2) 0.0324(10) Uani 1 1 d . . . . .
C37 C -0.1455(3) 0.06509(13) 2.0402(2) 0.0388(11) Uani 1 1 d . . . . .
C38 C -0.1249(3) 0.08052(15) 1.9799(2) 0.0472(13) Uani 1 1 d . . . . .
C39 C -0.1038(3) 0.05752(16) 1.9277(2) 0.0453(12) Uani 1 1 d . . . . .
C40 C -0.1278(3) -0.04481(14) 2.0049(3) 0.0486(13) Uani 1 1 d . . . . .
H40A H -0.1466 -0.0511 2.0483 0.073 Uiso 1 1 calc R U . . .
H40B H -0.1653 -0.0567 1.9626 0.073 Uiso 1 1 calc R U . . .
H40C H -0.0721 -0.0551 2.0100 0.073 Uiso 1 1 calc R U . . .
C41 C -0.1583(3) 0.09084(17) 2.1018(3) 0.0609(15) Uani 1 1 d . . . . .
H41A H -0.1724 0.0743 2.1390 0.091 Uiso 1 1 calc R U . . .
H41B H -0.1075 0.1053 2.1228 0.091 Uiso 1 1 calc R U . . .
H41C H -0.2032 0.1094 2.0832 0.091 Uiso 1 1 calc R U . . .
C42 C -0.0843(3) 0.0753(2) 1.8623(3) 0.078(2) Uani 1 1 d . . . . .
H42A H -0.0708 0.0544 1.8319 0.118 Uiso 1 1 calc R U . . .
H42B H -0.1322 0.0900 1.8350 0.118 Uiso 1 1 calc R U . . .
H42C H -0.0371 0.0930 1.8773 0.118 Uiso 1 1 calc R U . . .
C43 C -0.0737(3) -0.00940(18) 1.8863(2) 0.0538(14) Uani 1 1 d . . . . .
H43A H -0.0369 0.0052 1.8622 0.065 Uiso 1 1 calc R U . . .
H43B H -0.0429 -0.0320 1.9124 0.065 Uiso 1 1 calc R U . . .
C44 C -0.1331(3) -0.04548(17) 1.7780(2) 0.0506(13) Uani 1 1 d . . . . .
C45 C -0.2041(3) -0.05833(17) 1.7283(2) 0.0538(14) Uani 1 1 d . . . . .
H45 H -0.2570 -0.0519 1.7348 0.065 Uiso 1 1 calc R U . . .
C46 C -0.1971(3) -0.08005(16) 1.6704(2) 0.0475(13) Uani 1 1 d . . . . .
H46 H -0.2456 -0.0897 1.6380 0.057 Uiso 1 1 calc R U . . .
C47 C -0.1208(3) -0.08843(15) 1.6576(2) 0.0412(11) Uani 1 1 d . . . . .
C48 C -0.0513(3) -0.07547(15) 1.7081(2) 0.0439(12) Uani 1 1 d . . . . .
H48 H 0.0016 -0.0817 1.7012 0.053 Uiso 1 1 calc R U . . .
C49 C -0.0565(3) -0.05403(17) 1.7674(2) 0.0513(14) Uani 1 1 d . . . . .
H49 H -0.0080 -0.0452 1.8008 0.062 Uiso 1 1 calc R U . . .
C50 C -0.1133(3) -0.11043(13) 1.5928(2) 0.0365(10) Uani 1 1 d . . . . .
C51 C -0.1844(2) 0.00611(15) 2.1039(2) 0.0412(11) Uani 1 1 d . . . . .
H51A H -0.2196 0.0251 2.1217 0.049 Uiso 1 1 calc R U . . .
H51B H -0.2180 -0.0172 2.0851 0.049 Uiso 1 1 calc R U . . .
C52 C -0.1317(3) -0.02848(14) 2.2151(2) 0.0393(11) Uani 1 1 d . . . . .
C53 C -0.2104(3) -0.03365(17) 2.2248(3) 0.0546(14) Uani 1 1 d . . . . .
H53 H -0.2560 -0.0206 2.1942 0.066 Uiso 1 1 calc R U . . .
C54 C -0.2219(3) -0.05759(16) 2.2787(3) 0.0533(13) Uani 1 1 d . . . . .
H54 H -0.2758 -0.0608 2.2855 0.064 Uiso 1 1 calc R U . . .
C55 C -0.1562(3) -0.07734(14) 2.3238(2) 0.0413(11) Uani 1 1 d . . . . .
C56 C -0.0775(3) -0.06990(15) 2.3149(2) 0.0446(12) Uani 1 1 d . . . . .
H56 H -0.0310 -0.0815 2.3472 0.054 Uiso 1 1 calc R U . . .
C57 C -0.0660(3) -0.04627(15) 2.2608(2) 0.0460(12) Uani 1 1 d . . . . .
H57 H -0.0120 -0.0421 2.2548 0.055 Uiso 1 1 calc R U . . .
C58 C -0.1708(2) -0.10374(14) 2.3796(2) 0.0395(11) Uani 1 1 d . . . . .
C59 C -0.1212(3) 0.12502(16) 1.9740(3) 0.0690(17) Uani 1 1 d . U . . .
H59A H -0.1400 0.1335 1.9230 0.083 Uiso 1 1 calc R U . . .
H59B H -0.1562 0.1377 2.0023 0.083 Uiso 1 1 calc R U . . .
C60 C -0.0156(4) 0.1736(2) 2.0056(6) 0.120(3) Uani 1 1 d . U . . .
C61 C 0.0673(4) 0.1818(2) 2.0359(8) 0.192(7) Uani 1 1 d . U . . .
H61 H 0.1042 0.1612 2.0555 0.230 Uiso 1 1 calc R U . . .
C62 C 0.0954(5) 0.2195(2) 2.0373(8) 0.196(7) Uani 1 1 d . U . . .
H62 H 0.1526 0.2248 2.0546 0.235 Uiso 1 1 calc R U . . .
C63 C 0.0409(4) 0.25024(18) 2.0136(5) 0.101(3) Uani 1 1 d . U . . .
C64 C -0.0416(3) 0.24245(17) 1.9886(4) 0.0752(19) Uani 1 1 d . U . . .
H64 H -0.0791 0.2635 1.9734 0.090 Uiso 1 1 calc R U . . .
C65 C -0.0716(4) 0.20373(18) 1.9851(4) 0.089(2) Uani 1 1 d . U . . .
H65 H -0.1290 0.1985 1.9691 0.107 Uiso 1 1 calc R U . . .
C66 C 0.0712(3) 0.29138(17) 2.0154(4) 0.0662(16) Uani 1 1 d . U . . .
C71 C 0.0821(4) -0.03164(18) 1.5887(3) 0.0670(16) Uani 1 1 d . . . . .
H71A H 0.1172 -0.0089 1.6058 0.101 Uiso 1 1 calc R U . . .
H71B H 0.0258 -0.0262 1.5923 0.101 Uiso 1 1 calc R U . . .
H71C H 0.1036 -0.0545 1.6184 0.101 Uiso 1 1 calc R U . . .
C72 C 0.0816(3) -0.03979(15) 1.5119(3) 0.0461(12) Uani 1 1 d . . . . .
C73 C 0.1601(3) 0.02090(17) 1.5097(3) 0.0685(17) Uani 1 1 d . . . . .
H73A H 0.1879 0.0336 1.4762 0.103 Uiso 1 1 calc R U . . .
H73B H 0.1167 0.0382 1.5182 0.103 Uiso 1 1 calc R U . . .
H73C H 0.2002 0.0157 1.5555 0.103 Uiso 1 1 calc R U . . .
C74 C 0.1262(4) -0.02408(19) 1.4041(3) 0.0747(18) Uani 1 1 d . . . . .
H74A H 0.1595 -0.0039 1.3883 0.112 Uiso 1 1 calc R U . . .
H74B H 0.1510 -0.0499 1.4013 0.112 Uiso 1 1 calc R U . . .
H74C H 0.0702 -0.0237 1.3728 0.112 Uiso 1 1 calc R U . . .
C75 C 0.6339(3) -0.19898(14) 1.4506(2) 0.0423(11) Uani 1 1 d . . . . .
C76 C 0.6561(4) -0.2334(2) 1.4095(4) 0.103(2) Uani 1 1 d . . . . .
H76A H 0.7104 -0.2290 1.4002 0.155 Uiso 1 1 calc R U . . .
H76B H 0.6575 -0.2574 1.4380 0.155 Uiso 1 1 calc R U . . .
H76C H 0.6148 -0.2362 1.3634 0.155 Uiso 1 1 calc R U . . .
C77 C 0.1172(3) -0.15293(14) 1.3992(2) 0.0405(11) Uani 1 1 d . . . . .
C78 C 0.1271(3) -0.1608(2) 1.3252(3) 0.084(2) Uani 1 1 d . . . . .
H78A H 0.0757 -0.1546 1.2896 0.126 Uiso 1 1 calc R U . . .
H78B H 0.1718 -0.1446 1.3162 0.126 Uiso 1 1 calc R U . . .
H78C H 0.1404 -0.1886 1.3210 0.126 Uiso 1 1 calc R U . . .
C68 C 0.6317(8) -0.1663(3) 1.7305(4) 0.218(6) Uani 1 1 d D U . . .
H68A H 0.6843 -0.1611 1.7655 0.328 Uiso 1 1 calc R U . . .
H68B H 0.6070 -0.1414 1.7104 0.328 Uiso 1 1 calc R U . . .
H68C H 0.5943 -0.1797 1.7547 0.328 Uiso 1 1 calc R U . . .
N1 N 0.7302(7) -0.2046(3) 1.6751(6) 0.214(5) Uiso 1 1 d D . . . .
C70 C 0.7381(8) -0.2340(4) 1.6177(7) 0.248(8) Uani 1 1 d D . . . .
H70A H 0.7961 -0.2412 1.6244 0.373 Uiso 1 1 calc R U . . .
H70B H 0.7058 -0.2575 1.6219 0.373 Uiso 1 1 calc R U . . .
H70C H 0.7174 -0.2223 1.5698 0.373 Uiso 1 1 calc R U . . .
C67 C 0.6466(5) -0.1919(3) 1.6703(5) 0.150(4) Uani 1 1 d D U . . .
C69 C 0.8053(11) -0.1915(5) 1.7322(9) 0.467(16) Uani 1 1 d D . . . .
H69A H 0.8545 -0.2042 1.7238 0.700 Uiso 1 1 calc R U . . .
H69B H 0.8111 -0.1629 1.7297 0.700 Uiso 1 1 calc R U . . .
H69C H 0.7988 -0.1988 1.7801 0.700 Uiso 1 1 calc R U . . .
H21A H 0.6240 -0.1057 1.5384 0.080 Uiso 1 1 d . U . . .
H21B H 0.6519 -0.1366 1.5837 0.080 Uiso 1 1 d . U . . .
H24A H 0.2437 -0.2359 1.5779 0.080 Uiso 1 1 d . U . . .
H24B H 0.2045 -0.2087 1.5281 0.080 Uiso 1 1 d . U . . .
H25A H 0.1431 -0.1416 1.6063 0.080 Uiso 1 1 d . U . . .
H25B H 0.1557 -0.1316 1.5403 0.080 Uiso 1 1 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
Mg1 O2 2.027(3) . ?
Mg1 O6 2.049(3) 1_556 ?
Mg1 O23 2.059(3) . ?
Mg1 O8 2.098(3) 2_647 ?
Mg1 O21 2.115(3) . ?
Mg1 O19 2.121(4) . ?
Mg1 Mg2 3.532(2) . ?
Mg2 O5 1.997(3) 1_556 ?
Mg2 O27 2.013(3) . ?
Mg2 O3 2.040(3) . ?
Mg2 O24 2.111(4) . ?
Mg2 O9 2.158(4) 2_647 ?
Mg2 O8 2.193(3) 2_647 ?
Mg2 C33 2.504(5) 2_647 ?
Mg2 H24B 2.1878(14) . ?
Mg3 O15 2.032(4) 2_548 ?
Mg3 O11 2.035(3) . ?
Mg3 O18 2.070(3) 1_554 ?
Mg3 O26 2.077(3) . ?
Mg3 O25 2.080(3) . ?
Mg3 O20 2.088(4) . ?
Mg3 Mg4 3.544(2) 2_548 ?
Mg4 O14 1.931(4) . ?
Mg4 O22 1.954(3) 2_658 ?
Mg4 O12 1.981(3) 2_558 ?
Mg4 O17 2.026(4) 2_559 ?
Mg4 O18 2.217(3) 2_559 ?
Mg4 C58 2.474(5) 2_559 ?
Mg4 C66 2.863(6) . ?
Mg4 Mg3 3.544(2) 2_558 ?
O1 C11 1.366(5) . ?
O1 C10 1.428(5) . ?
O2 C17 1.257(5) . ?
O3 C17 1.251(5) . ?
O4 C19 1.357(5) . ?
O4 C18 1.451(5) . ?
O5 C25 1.269(5) . ?
O5 Mg2 1.997(3) 1_554 ?
O6 C25 1.248(5) . ?
O6 Mg1 2.049(3) 1_554 ?
O7 C27 1.377(5) . ?
O7 C26 1.443(5) . ?
O8 C33 1.269(5) . ?
O8 Mg1 2.098(3) 2_657 ?
O8 Mg2 2.193(3) 2_657 ?
O9 C33 1.257(5) . ?
O9 Mg2 2.158(4) 2_657 ?
O10 C44 1.376(5) . ?
O10 C43 1.445(5) . ?
O11 C50 1.266(5) . ?
O12 C50 1.263(5) . ?
O12 Mg4 1.981(3) 2_548 ?
O13 C60 1.371(8) . ?
O13 C59 1.429(6) . ?
O14 C66 1.249(6) . ?
O15 C66 1.233(6) . ?
O15 Mg3 2.032(4) 2_558 ?
O16 C52 1.371(5) . ?
O16 C51 1.451(5) . ?
O17 C58 1.254(5) . ?
O17 Mg4 2.026(4) 2_549 ?
O18 C58 1.250(5) . ?
O18 Mg3 2.070(3) 1_556 ?
O18 Mg4 2.217(3) 2_549 ?
O19 C67 1.312(7) . ?
O20 C72 1.240(6) . ?
O21 H21A 0.848(3) . ?
O21 H21B 0.858(3) . ?
O22 C75 1.267(5) . ?
O22 Mg4 1.954(3) 2_648 ?
O23 C75 1.230(5) . ?
O24 H24A 0.860(3) . ?
O24 H24B 0.861(3) . ?
O25 H25A 0.854(3) . ?
O25 H25B 0.856(3) . ?
O26 C77 1.254(5) . ?
O27 C77 1.250(5) . ?
N2 C72 1.326(6) . ?
N2 C74 1.453(7) . ?
N2 C73 1.475(7) . ?
C1 C6 1.396(6) . ?
C1 C2 1.412(6) . ?
C1 C10 1.514(5) . ?
C2 C3 1.396(6) . ?
C2 C7 1.504(6) . ?
C3 C4 1.385(6) . ?
C3 C18 1.500(6) . ?
C4 C5 1.411(6) . ?
C4 C8 1.540(6) . ?
C5 C6 1.391(6) . ?
C5 C26 1.497(6) . ?
C6 C9 1.510(6) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.372(6) . ?
C11 C16 1.402(6) . ?
C12 C13 1.376(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.390(6) . ?
C13 H13 0.9500 . ?
C14 C15 1.387(6) . ?
C14 C17 1.497(6) . ?
C15 C16 1.374(7) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C24 1.386(6) . ?
C19 C20 1.391(6) . ?
C20 C21 1.395(6) . ?
C20 H20 0.9500 . ?
C21 C22 1.367(6) . ?
C21 H21 0.9500 . ?
C22 C23 1.388(6) . ?
C22 C25 1.496(6) . ?
C23 C24 1.375(6) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C32 1.386(7) . ?
C27 C28 1.384(6) . ?
C28 C29 1.376(6) . ?
C28 H28 0.9500 . ?
C29 C30 1.383(6) . ?
C29 H29 0.9500 . ?
C30 C31 1.391(7) . ?
C30 C33 1.498(6) . ?
C31 C32 1.380(7) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 Mg2 2.504(5) 2_657 ?
C34 C39 1.404(7) . ?
C34 C35 1.406(6) . ?
C34 C43 1.489(7) . ?
C35 C36 1.416(6) . ?
C35 C40 1.511(7) . ?
C36 C37 1.395(6) . ?
C36 C51 1.502(6) . ?
C37 C38 1.387(6) . ?
C37 C41 1.525(7) . ?
C38 C39 1.382(7) . ?
C38 C59 1.524(7) . ?
C39 C42 1.494(6) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C49 1.379(6) . ?
C44 C45 1.396(6) . ?
C45 C46 1.359(6) . ?
C45 H45 0.9500 . ?
C46 C47 1.389(6) . ?
C46 H46 0.9500 . ?
C47 C48 1.387(6) . ?
C47 C50 1.481(6) . ?
C48 C49 1.370(6) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C57 1.365(6) . ?
C52 C53 1.387(6) . ?
C53 C54 1.364(6) . ?
C53 H53 0.9500 . ?
C54 C55 1.393(6) . ?
C54 H54 0.9500 . ?
C55 C56 1.393(6) . ?
C55 C58 1.463(6) . ?
C56 C57 1.362(6) . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?
C58 Mg4 2.474(5) 2_549 ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C65 1.381(9) . ?
C60 C61 1.393(9) . ?
C61 C62 1.368(10) . ?
C61 H61 0.9500 . ?
C62 C63 1.389(9) . ?
C62 H62 0.9500 . ?
C63 C64 1.372(8) . ?
C63 C66 1.489(8) . ?
C64 C65 1.408(8) . ?
C64 H64 0.9500 . ?
C65 H65 0.9500 . ?
C71 C72 1.491(7) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 C76 1.511(7) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 C78 1.489(6) . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C68 C67 1.514(8) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
N1 C67 1.446(13) . ?
N1 C69 1.515(9) . ?
N1 C70 1.516(9) . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?

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
O2 Mg1 O6 95.08(15) . 1_556 ?
O2 Mg1 O23 89.51(15) . . ?
O6 Mg1 O23 175.41(15) 1_556 . ?
O2 Mg1 O8 92.10(13) . 2_647 ?
O6 Mg1 O8 91.40(13) 1_556 2_647 ?
O23 Mg1 O8 88.32(13) . 2_647 ?
O2 Mg1 O21 87.46(13) . . ?
O6 Mg1 O21 89.51(13) 1_556 . ?
O23 Mg1 O21 90.80(13) . . ?
O8 Mg1 O21 179.02(14) 2_647 . ?
O2 Mg1 O19 173.26(16) . . ?
O6 Mg1 O19 88.04(15) 1_556 . ?
O23 Mg1 O19 87.41(16) . . ?
O8 Mg1 O19 93.80(14) 2_647 . ?
O21 Mg1 O19 86.59(14) . . ?
O2 Mg1 Mg2 67.58(10) . . ?
O6 Mg1 Mg2 69.46(9) 1_556 . ?
O23 Mg1 Mg2 112.42(10) . . ?
O8 Mg1 Mg2 35.48(8) 2_647 . ?
O21 Mg1 Mg2 144.82(10) . . ?
O19 Mg1 Mg2 119.15(12) . . ?
O5 Mg2 O27 92.58(13) 1_556 . ?
O5 Mg2 O3 97.77(14) 1_556 . ?
O27 Mg2 O3 89.36(13) . . ?
O5 Mg2 O24 87.62(15) 1_556 . ?
O27 Mg2 O24 85.74(14) . . ?
O3 Mg2 O24 172.88(14) . . ?
O5 Mg2 O9 154.74(13) 1_556 2_647 ?
O27 Mg2 O9 110.39(13) . 2_647 ?
O3 Mg2 O9 93.01(14) . 2_647 ?
O24 Mg2 O9 83.89(15) . 2_647 ?
O5 Mg2 O8 95.72(12) 1_556 2_647 ?
O27 Mg2 O8 169.84(14) . 2_647 ?
O3 Mg2 O8 95.31(13) . 2_647 ?
O24 Mg2 O8 88.74(13) . 2_647 ?
O9 Mg2 O8 60.44(11) 2_647 2_647 ?
O5 Mg2 C33 125.24(14) 1_556 2_647 ?
O27 Mg2 C33 139.99(15) . 2_647 ?
O3 Mg2 C33 96.95(15) . 2_647 ?
O24 Mg2 C33 83.59(15) . 2_647 ?
O9 Mg2 C33 30.14(12) 2_647 2_647 ?
O8 Mg2 C33 30.44(12) 2_647 2_647 ?
O5 Mg2 Mg1 72.83(9) 1_556 . ?
O27 Mg2 Mg1 156.17(12) . . ?
O3 Mg2 Mg1 74.54(9) . . ?
O24 Mg2 Mg1 111.68(10) . . ?
O9 Mg2 Mg1 88.30(9) 2_647 . ?
O8 Mg2 Mg1 33.72(8) 2_647 . ?
C33 Mg2 Mg1 61.10(11) 2_647 . ?
O5 Mg2 H24B 92.10(10) 1_556 . ?
O27 Mg2 H24B 62.98(10) . . ?
O3 Mg2 H24B 151.07(10) . . ?
O24 Mg2 H24B 23.02(9) . . ?
O9 Mg2 H24B 89.31(11) 2_647 . ?
O8 Mg2 H24B 110.74(10) 2_647 . ?
C33 Mg2 H24B 99.37(12) 2_647 . ?
Mg1 Mg2 H24B 134.38(6) . . ?
O15 Mg3 O11 91.70(15) 2_548 . ?
O15 Mg3 O18 89.67(14) 2_548 1_554 ?
O11 Mg3 O18 88.99(13) . 1_554 ?
O15 Mg3 O26 89.16(15) 2_548 . ?
O11 Mg3 O26 177.89(14) . . ?
O18 Mg3 O26 89.09(13) 1_554 . ?
O15 Mg3 O25 89.24(14) 2_548 . ?
O11 Mg3 O25 89.53(13) . . ?
O18 Mg3 O25 178.13(14) 1_554 . ?
O26 Mg3 O25 92.41(12) . . ?
O15 Mg3 O20 173.46(15) 2_548 . ?
O11 Mg3 O20 93.53(15) . . ?
O18 Mg3 O20 94.34(13) 1_554 . ?
O26 Mg3 O20 85.75(15) . . ?
O25 Mg3 O20 86.88(14) . . ?
O15 Mg3 Mg4 62.67(10) 2_548 2_548 ?
O11 Mg3 Mg4 68.64(9) . 2_548 ?
O18 Mg3 Mg4 35.59(9) 1_554 2_548 ?
O26 Mg3 Mg4 110.12(10) . 2_548 ?
O25 Mg3 Mg4 142.61(11) . 2_548 ?
O20 Mg3 Mg4 123.06(11) . 2_548 ?
O14 Mg4 O22 100.84(16) . 2_658 ?
O14 Mg4 O12 112.0(2) . 2_558 ?
O22 Mg4 O12 94.66(14) 2_658 2_558 ?
O14 Mg4 O17 130.6(2) . 2_559 ?
O22 Mg4 O17 98.97(15) 2_658 2_559 ?
O12 Mg4 O17 110.84(18) 2_558 2_559 ?
O14 Mg4 O18 95.13(16) . 2_559 ?
O22 Mg4 O18 159.44(14) 2_658 2_559 ?
O12 Mg4 O18 91.23(13) 2_558 2_559 ?
O17 Mg4 O18 60.58(12) 2_559 2_559 ?
O14 Mg4 C58 114.74(19) . 2_559 ?
O22 Mg4 C58 129.29(15) 2_658 2_559 ?
O12 Mg4 C58 103.36(16) 2_558 2_559 ?
O17 Mg4 C58 30.33(13) 2_559 2_559 ?
O18 Mg4 C58 30.28(11) 2_559 2_559 ?
O14 Mg4 C66 20.35(16) . . ?
O22 Mg4 C66 118.67(17) 2_658 . ?
O12 Mg4 C66 99.10(17) 2_558 . ?
O17 Mg4 C66 129.42(18) 2_559 . ?
O18 Mg4 C66 79.62(15) 2_559 . ?
C58 Mg4 C66 104.81(17) 2_559 . ?
O14 Mg4 Mg3 76.63(12) . 2_558 ?
O22 Mg4 Mg3 165.69(12) 2_658 2_558 ?
O12 Mg4 Mg3 73.73(10) 2_558 2_558 ?
O17 Mg4 Mg3 93.09(11) 2_559 2_558 ?
O18 Mg4 Mg3 32.91(8) 2_559 2_558 ?
C58 Mg4 Mg3 63.00(10) 2_559 2_558 ?
C66 Mg4 Mg3 56.87(12) . 2_558 ?
C11 O1 C10 117.9(3) . . ?
C17 O2 Mg1 142.0(3) . . ?
C17 O3 Mg2 130.6(3) . . ?
C19 O4 C18 118.0(3) . . ?
C25 O5 Mg2 134.2(3) . 1_554 ?
C25 O6 Mg1 137.7(3) . 1_554 ?
C27 O7 C26 118.2(3) . . ?
C33 O8 Mg1 141.9(3) . 2_657 ?
C33 O8 Mg2 88.5(2) . 2_657 ?
Mg1 O8 Mg2 110.80(14) 2_657 2_657 ?
C33 O9 Mg2 90.3(3) . 2_657 ?
C44 O10 C43 116.7(3) . . ?
C50 O11 Mg3 138.2(3) . . ?
C50 O12 Mg4 133.1(3) . 2_548 ?
C60 O13 C59 117.2(5) . . ?
C66 O14 Mg4 127.1(4) . . ?
C66 O15 Mg3 143.3(4) . 2_558 ?
C52 O16 C51 116.5(3) . . ?
C58 O17 Mg4 95.0(3) . 2_549 ?
C58 O18 Mg3 160.4(3) . 1_556 ?
C58 O18 Mg4 86.3(3) . 2_549 ?
Mg3 O18 Mg4 111.49(14) 1_556 2_549 ?
C67 O19 Mg1 131.3(5) . . ?
C72 O20 Mg3 142.3(3) . . ?
Mg1 O21 H21A 140.8(3) . . ?
Mg1 O21 H21B 111.5(2) . . ?
H21A O21 H21B 107.1(3) . . ?
C75 O22 Mg4 144.2(3) . 2_648 ?
C75 O23 Mg1 135.8(3) . . ?
Mg2 O24 H24A 168.8(3) . . ?
Mg2 O24 H24B 83.5(2) . . ?
H24A O24 H24B 105.8(3) . . ?
Mg3 O25 H25A 142.7(3) . . ?
Mg3 O25 H25B 107.7(2) . . ?
H25A O25 H25B 106.7(3) . . ?
C77 O26 Mg3 132.4(3) . . ?
C77 O27 Mg2 143.7(3) . . ?
C72 N2 C74 120.9(4) . . ?
C72 N2 C73 122.6(5) . . ?
C74 N2 C73 116.1(5) . . ?
C6 C1 C2 120.2(4) . . ?
C6 C1 C10 121.0(4) . . ?
C2 C1 C10 118.7(4) . . ?
C3 C2 C1 119.0(4) . . ?
C3 C2 C7 119.9(4) . . ?
C1 C2 C7 121.1(4) . . ?
C4 C3 C2 120.9(4) . . ?
C4 C3 C18 120.0(4) . . ?
C2 C3 C18 119.1(4) . . ?
C3 C4 C5 119.6(4) . . ?
C3 C4 C8 120.9(4) . . ?
C5 C4 C8 119.4(4) . . ?
C6 C5 C4 120.1(4) . . ?
C6 C5 C26 119.8(4) . . ?
C4 C5 C26 119.8(4) . . ?
C5 C6 C1 119.8(4) . . ?
C5 C6 C9 120.5(4) . . ?
C1 C6 C9 119.7(4) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O1 C10 C1 107.3(3) . . ?
O1 C10 H10A 110.3 . . ?
C1 C10 H10A 110.3 . . ?
O1 C10 H10B 110.3 . . ?
C1 C10 H10B 110.3 . . ?
H10A C10 H10B 108.5 . . ?
O1 C11 C12 116.7(4) . . ?
O1 C11 C16 124.6(4) . . ?
C12 C11 C16 118.7(4) . . ?
C13 C12 C11 121.7(4) . . ?
C13 C12 H12 119.2 . . ?
C11 C12 H12 119.2 . . ?
C12 C13 C14 120.2(4) . . ?
C12 C13 H13 119.9 . . ?
C14 C13 H13 119.9 . . ?
C15 C14 C13 118.1(4) . . ?
C15 C14 C17 121.3(4) . . ?
C13 C14 C17 120.5(4) . . ?
C16 C15 C14 121.8(4) . . ?
C16 C15 H15 119.1 . . ?
C14 C15 H15 119.1 . . ?
C15 C16 C11 119.5(4) . . ?
C15 C16 H16 120.3 . . ?
C11 C16 H16 120.3 . . ?
O3 C17 O2 124.8(4) . . ?
O3 C17 C14 118.2(4) . . ?
O2 C17 C14 117.0(4) . . ?
O4 C18 C3 107.4(3) . . ?
O4 C18 H18A 110.2 . . ?
C3 C18 H18A 110.2 . . ?
O4 C18 H18B 110.2 . . ?
C3 C18 H18B 110.2 . . ?
H18A C18 H18B 108.5 . . ?
O4 C19 C24 116.3(4) . . ?
O4 C19 C20 124.8(4) . . ?
C24 C19 C20 118.9(4) . . ?
C19 C20 C21 119.5(4) . . ?
C19 C20 H20 120.2 . . ?
C21 C20 H20 120.2 . . ?
C22 C21 C20 121.8(4) . . ?
C22 C21 H21 119.1 . . ?
C20 C21 H21 119.1 . . ?
C21 C22 C23 117.7(4) . . ?
C21 C22 C25 121.0(4) . . ?
C23 C22 C25 121.2(4) . . ?
C24 C23 C22 121.8(4) . . ?
C24 C23 H23 119.1 . . ?
C22 C23 H23 119.1 . . ?
C23 C24 C19 120.1(4) . . ?
C23 C24 H24 119.9 . . ?
C19 C24 H24 119.9 . . ?
O6 C25 O5 125.0(4) . . ?
O6 C25 C22 117.5(4) . . ?
O5 C25 C22 117.5(4) . . ?
O7 C26 C5 106.5(3) . . ?
O7 C26 H26A 110.4 . . ?
C5 C26 H26A 110.4 . . ?
O7 C26 H26B 110.4 . . ?
C5 C26 H26B 110.4 . . ?
H26A C26 H26B 108.6 . . ?
O7 C27 C32 115.1(4) . . ?
O7 C27 C28 125.4(4) . . ?
C32 C27 C28 119.5(4) . . ?
C29 C28 C27 119.8(4) . . ?
C29 C28 H28 120.1 . . ?
C27 C28 H28 120.1 . . ?
C28 C29 C30 121.3(4) . . ?
C28 C29 H29 119.3 . . ?
C30 C29 H29 119.3 . . ?
C29 C30 C31 118.6(4) . . ?
C29 C30 C33 121.5(4) . . ?
C31 C30 C33 119.8(4) . . ?
C32 C31 C30 120.5(5) . . ?
C32 C31 H31 119.8 . . ?
C30 C31 H31 119.8 . . ?
C31 C32 C27 120.3(5) . . ?
C31 C32 H32 119.9 . . ?
C27 C32 H32 119.9 . . ?
O9 C33 O8 120.2(4) . . ?
O9 C33 C30 119.8(4) . . ?
O8 C33 C30 119.9(4) . . ?
O9 C33 Mg2 59.5(2) . 2_657 ?
O8 C33 Mg2 61.1(2) . 2_657 ?
C30 C33 Mg2 171.5(3) . 2_657 ?
C39 C34 C35 121.9(4) . . ?
C39 C34 C43 120.0(4) . . ?
C35 C34 C43 118.0(5) . . ?
C34 C35 C36 117.4(4) . . ?
C34 C35 C40 121.9(4) . . ?
C36 C35 C40 120.7(4) . . ?
C37 C36 C35 121.3(4) . . ?
C37 C36 C51 120.7(4) . . ?
C35 C36 C51 118.0(4) . . ?
C38 C37 C36 118.1(4) . . ?
C38 C37 C41 122.3(5) . . ?
C36 C37 C41 119.6(4) . . ?
C39 C38 C37 123.1(5) . . ?
C39 C38 C59 119.3(5) . . ?
C37 C38 C59 117.5(5) . . ?
C38 C39 C34 117.6(4) . . ?
C38 C39 C42 121.4(5) . . ?
C34 C39 C42 120.9(5) . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C41 H41A 109.5 . . ?
C37 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C37 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O10 C43 C34 106.9(4) . . ?
O10 C43 H43A 110.3 . . ?
C34 C43 H43A 110.3 . . ?
O10 C43 H43B 110.3 . . ?
C34 C43 H43B 110.3 . . ?
H43A C43 H43B 108.6 . . ?
O10 C44 C49 124.3(4) . . ?
O10 C44 C45 115.6(4) . . ?
C49 C44 C45 120.0(4) . . ?
C46 C45 C44 119.7(4) . . ?
C46 C45 H45 120.2 . . ?
C44 C45 H45 120.2 . . ?
C45 C46 C47 121.5(4) . . ?
C45 C46 H46 119.2 . . ?
C47 C46 H46 119.2 . . ?
C46 C47 C48 117.6(4) . . ?
C46 C47 C50 121.6(4) . . ?
C48 C47 C50 120.8(4) . . ?
C49 C48 C47 122.1(4) . . ?
C49 C48 H48 119.0 . . ?
C47 C48 H48 119.0 . . ?
C48 C49 C44 119.1(4) . . ?
C48 C49 H49 120.5 . . ?
C44 C49 H49 120.5 . . ?
O12 C50 O11 125.5(4) . . ?
O12 C50 C47 117.0(4) . . ?
O11 C50 C47 117.5(4) . . ?
O16 C51 C36 108.2(3) . . ?
O16 C51 H51A 110.0 . . ?
C36 C51 H51A 110.0 . . ?
O16 C51 H51B 110.0 . . ?
C36 C51 H51B 110.0 . . ?
H51A C51 H51B 108.4 . . ?
C57 C52 O16 116.7(4) . . ?
C57 C52 C53 120.0(4) . . ?
O16 C52 C53 123.3(4) . . ?
C54 C53 C52 119.6(4) . . ?
C54 C53 H53 120.2 . . ?
C52 C53 H53 120.2 . . ?
C53 C54 C55 121.2(4) . . ?
C53 C54 H54 119.4 . . ?
C55 C54 H54 119.4 . . ?
C56 C55 C54 117.7(4) . . ?
C56 C55 C58 122.4(4) . . ?
C54 C55 C58 119.9(4) . . ?
C57 C56 C55 121.0(4) . . ?
C57 C56 H56 119.5 . . ?
C55 C56 H56 119.5 . . ?
C56 C57 C52 120.4(4) . . ?
C56 C57 H57 119.8 . . ?
C52 C57 H57 119.8 . . ?
O18 C58 O17 118.0(4) . . ?
O18 C58 C55 120.3(4) . . ?
O17 C58 C55 121.5(4) . . ?
O18 C58 Mg4 63.4(2) . 2_549 ?
O17 C58 Mg4 54.7(2) . 2_549 ?
C55 C58 Mg4 172.8(3) . 2_549 ?
O13 C59 C38 104.8(4) . . ?
O13 C59 H59A 110.8 . . ?
C38 C59 H59A 110.8 . . ?
O13 C59 H59B 110.8 . . ?
C38 C59 H59B 110.8 . . ?
H59A C59 H59B 108.9 . . ?
O13 C60 C65 124.1(6) . . ?
O13 C60 C61 115.3(6) . . ?
C65 C60 C61 120.4(6) . . ?
C62 C61 C60 119.9(7) . . ?
C62 C61 H61 120.0 . . ?
C60 C61 H61 120.0 . . ?
C61 C62 C63 120.5(7) . . ?
C61 C62 H62 119.8 . . ?
C63 C62 H62 119.8 . . ?
C64 C63 C62 119.5(6) . . ?
C64 C63 C66 119.9(5) . . ?
C62 C63 C66 120.6(6) . . ?
C63 C64 C65 121.0(6) . . ?
C63 C64 H64 119.5 . . ?
C65 C64 H64 119.5 . . ?
C60 C65 C64 118.3(6) . . ?
C60 C65 H65 120.9 . . ?
C64 C65 H65 120.9 . . ?
O15 C66 O14 125.3(5) . . ?
O15 C66 C63 116.9(5) . . ?
O14 C66 C63 117.8(5) . . ?
O15 C66 Mg4 92.9(3) . . ?
O14 C66 Mg4 32.5(3) . . ?
C63 C66 Mg4 150.1(4) . . ?
C72 C71 H71A 109.5 . . ?
C72 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C72 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
O20 C72 N2 120.2(5) . . ?
O20 C72 C71 120.4(5) . . ?
N2 C72 C71 119.4(5) . . ?
N2 C73 H73A 109.5 . . ?
N2 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
N2 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
N2 C74 H74A 109.5 . . ?
N2 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
N2 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
O23 C75 O22 124.8(4) . . ?
O23 C75 C76 117.6(4) . . ?
O22 C75 C76 117.4(4) . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
O27 C77 O26 122.8(4) . . ?
O27 C77 C78 119.4(4) . . ?
O26 C77 C78 117.6(4) . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 N1 C69 125.1(13) . . ?
C67 N1 C70 114.1(9) . . ?
C69 N1 C70 120.7(13) . . ?
N1 C70 H70A 109.5 . . ?
N1 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
N1 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
O19 C67 N1 127.5(8) . . ?
O19 C67 C68 114.9(8) . . ?
N1 C67 C68 117.6(8) . . ?
N1 C69 H69A 109.5 . . ?
N1 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
N1 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?

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
C6 C1 C2 C3 -2.7(5) . . . . ?
C10 C1 C2 C3 179.7(3) . . . . ?
C6 C1 C2 C7 177.0(4) . . . . ?
C10 C1 C2 C7 -0.5(5) . . . . ?
C1 C2 C3 C4 -2.0(5) . . . . ?
C7 C2 C3 C4 178.2(4) . . . . ?
C1 C2 C3 C18 176.5(3) . . . . ?
C7 C2 C3 C18 -3.3(5) . . . . ?
C2 C3 C4 C5 4.1(6) . . . . ?
C18 C3 C4 C5 -174.4(3) . . . . ?
C2 C3 C4 C8 -173.8(4) . . . . ?
C18 C3 C4 C8 7.7(6) . . . . ?
C3 C4 C5 C6 -1.6(6) . . . . ?
C8 C4 C5 C6 176.4(4) . . . . ?
C3 C4 C5 C26 172.8(4) . . . . ?
C8 C4 C5 C26 -9.2(6) . . . . ?
C4 C5 C6 C1 -3.0(6) . . . . ?
C26 C5 C6 C1 -177.5(3) . . . . ?
C4 C5 C6 C9 176.8(4) . . . . ?
C26 C5 C6 C9 2.4(6) . . . . ?
C2 C1 C6 C5 5.2(5) . . . . ?
C10 C1 C6 C5 -177.3(3) . . . . ?
C2 C1 C6 C9 -174.6(4) . . . . ?
C10 C1 C6 C9 2.9(5) . . . . ?
C11 O1 C10 C1 -170.8(4) . . . . ?
C6 C1 C10 O1 -92.9(4) . . . . ?
C2 C1 C10 O1 84.6(4) . . . . ?
C10 O1 C11 C12 173.8(4) . . . . ?
C10 O1 C11 C16 -6.9(7) . . . . ?
O1 C11 C12 C13 -178.6(5) . . . . ?
C16 C11 C12 C13 2.1(8) . . . . ?
C11 C12 C13 C14 -1.3(8) . . . . ?
C12 C13 C14 C15 0.3(7) . . . . ?
C12 C13 C14 C17 179.6(4) . . . . ?
C13 C14 C15 C16 0.0(8) . . . . ?
C17 C14 C15 C16 -179.3(5) . . . . ?
C14 C15 C16 C11 0.7(8) . . . . ?
O1 C11 C16 C15 179.0(5) . . . . ?
C12 C11 C16 C15 -1.7(8) . . . . ?
Mg2 O3 C17 O2 3.0(7) . . . . ?
Mg2 O3 C17 C14 -176.3(3) . . . . ?
Mg1 O2 C17 O3 6.9(8) . . . . ?
Mg1 O2 C17 C14 -173.8(4) . . . . ?
C15 C14 C17 O3 5.2(7) . . . . ?
C13 C14 C17 O3 -174.1(4) . . . . ?
C15 C14 C17 O2 -174.1(4) . . . . ?
C13 C14 C17 O2 6.6(7) . . . . ?
C19 O4 C18 C3 -178.5(4) . . . . ?
C4 C3 C18 O4 -101.0(4) . . . . ?
C2 C3 C18 O4 80.4(4) . . . . ?
C18 O4 C19 C24 175.5(4) . . . . ?
C18 O4 C19 C20 -5.3(7) . . . . ?
O4 C19 C20 C21 179.4(4) . . . . ?
C24 C19 C20 C21 -1.5(7) . . . . ?
C19 C20 C21 C22 1.7(7) . . . . ?
C20 C21 C22 C23 -0.5(7) . . . . ?
C20 C21 C22 C25 177.9(4) . . . . ?
C21 C22 C23 C24 -0.9(7) . . . . ?
C25 C22 C23 C24 -179.3(5) . . . . ?
C22 C23 C24 C19 1.1(8) . . . . ?
O4 C19 C24 C23 179.3(4) . . . . ?
C20 C19 C24 C23 0.1(7) . . . . ?
Mg1 O6 C25 O5 3.5(7) 1_554 . . . ?
Mg1 O6 C25 C22 -176.0(3) 1_554 . . . ?
Mg2 O5 C25 O6 8.9(7) 1_554 . . . ?
Mg2 O5 C25 C22 -171.6(3) 1_554 . . . ?
C21 C22 C25 O6 6.1(6) . . . . ?
C23 C22 C25 O6 -175.6(4) . . . . ?
C21 C22 C25 O5 -173.5(4) . . . . ?
C23 C22 C25 O5 4.8(6) . . . . ?
C27 O7 C26 C5 161.9(4) . . . . ?
C6 C5 C26 O7 79.4(5) . . . . ?
C4 C5 C26 O7 -95.1(5) . . . . ?
C26 O7 C27 C32 176.3(5) . . . . ?
C26 O7 C27 C28 -3.6(7) . . . . ?
O7 C27 C28 C29 -177.9(5) . . . . ?
C32 C27 C28 C29 2.2(8) . . . . ?
C27 C28 C29 C30 -1.5(7) . . . . ?
C28 C29 C30 C31 -0.2(8) . . . . ?
C28 C29 C30 C33 176.4(4) . . . . ?
C29 C30 C31 C32 1.1(9) . . . . ?
C33 C30 C31 C32 -175.6(6) . . . . ?
C30 C31 C32 C27 -0.3(10) . . . . ?
O7 C27 C32 C31 178.8(6) . . . . ?
C28 C27 C32 C31 -1.4(9) . . . . ?
Mg2 O9 C33 O8 -7.4(4) 2_657 . . . ?
Mg2 O9 C33 C30 170.2(4) 2_657 . . . ?
Mg1 O8 C33 O9 -115.4(5) 2_657 . . . ?
Mg2 O8 C33 O9 7.3(4) 2_657 . . . ?
Mg1 O8 C33 C30 67.0(6) 2_657 . . . ?
Mg2 O8 C33 C30 -170.3(4) 2_657 . . . ?
Mg1 O8 C33 Mg2 -122.8(4) 2_657 . . 2_657 ?
C29 C30 C33 O9 -172.2(4) . . . . ?
C31 C30 C33 O9 4.5(7) . . . . ?
C29 C30 C33 O8 5.4(7) . . . . ?
C31 C30 C33 O8 -177.9(5) . . . . ?
C39 C34 C35 C36 -1.0(6) . . . . ?
C43 C34 C35 C36 177.8(3) . . . . ?
C39 C34 C35 C40 178.6(4) . . . . ?
C43 C34 C35 C40 -2.6(6) . . . . ?
C34 C35 C36 C37 -5.4(6) . . . . ?
C40 C35 C36 C37 175.0(4) . . . . ?
C34 C35 C36 C51 175.2(3) . . . . ?
C40 C35 C36 C51 -4.3(6) . . . . ?
C35 C36 C37 C38 8.6(6) . . . . ?
C51 C36 C37 C38 -172.1(4) . . . . ?
C35 C36 C37 C41 -169.3(4) . . . . ?
C51 C36 C37 C41 10.0(6) . . . . ?
C36 C37 C38 C39 -5.6(6) . . . . ?
C41 C37 C38 C39 172.2(4) . . . . ?
C36 C37 C38 C59 177.9(4) . . . . ?
C41 C37 C38 C59 -4.3(6) . . . . ?
C37 C38 C39 C34 -0.6(6) . . . . ?
C59 C38 C39 C34 175.9(4) . . . . ?
C37 C38 C39 C42 178.2(4) . . . . ?
C59 C38 C39 C42 -5.3(6) . . . . ?
C35 C34 C39 C38 3.9(6) . . . . ?
C43 C34 C39 C38 -174.9(4) . . . . ?
C35 C34 C39 C42 -174.9(4) . . . . ?
C43 C34 C39 C42 6.3(6) . . . . ?
C44 O10 C43 C34 175.9(4) . . . . ?
C39 C34 C43 O10 -96.6(5) . . . . ?
C35 C34 C43 O10 84.6(5) . . . . ?
C43 O10 C44 C49 -4.0(8) . . . . ?
C43 O10 C44 C45 179.5(5) . . . . ?
O10 C44 C45 C46 178.3(5) . . . . ?
C49 C44 C45 C46 1.6(8) . . . . ?
C44 C45 C46 C47 -2.9(8) . . . . ?
C45 C46 C47 C48 3.2(8) . . . . ?
C45 C46 C47 C50 -177.0(5) . . . . ?
C46 C47 C48 C49 -2.2(8) . . . . ?
C50 C47 C48 C49 178.0(5) . . . . ?
C47 C48 C49 C44 0.9(8) . . . . ?
O10 C44 C49 C48 -177.0(5) . . . . ?
C45 C44 C49 C48 -0.6(8) . . . . ?
Mg4 O12 C50 O11 -9.5(7) 2_548 . . . ?
Mg4 O12 C50 C47 170.2(3) 2_548 . . . ?
Mg3 O11 C50 O12 13.3(8) . . . . ?
Mg3 O11 C50 C47 -166.4(3) . . . . ?
C46 C47 C50 O12 -12.8(7) . . . . ?
C48 C47 C50 O12 167.1(4) . . . . ?
C46 C47 C50 O11 167.0(4) . . . . ?
C48 C47 C50 O11 -13.1(7) . . . . ?
C52 O16 C51 C36 -169.0(4) . . . . ?
C37 C36 C51 O16 -96.6(5) . . . . ?
C35 C36 C51 O16 82.7(5) . . . . ?
C51 O16 C52 C57 165.8(4) . . . . ?
C51 O16 C52 C53 -15.9(7) . . . . ?
C57 C52 C53 C54 -2.2(8) . . . . ?
O16 C52 C53 C54 179.6(5) . . . . ?
C52 C53 C54 C55 -0.7(8) . . . . ?
C53 C54 C55 C56 3.9(8) . . . . ?
C53 C54 C55 C58 -178.1(5) . . . . ?
C54 C55 C56 C57 -4.5(8) . . . . ?
C58 C55 C56 C57 177.6(5) . . . . ?
C55 C56 C57 C52 1.8(8) . . . . ?
O16 C52 C57 C56 179.9(4) . . . . ?
C53 C52 C57 C56 1.6(8) . . . . ?
Mg3 O18 C58 O17 -153.7(7) 1_556 . . . ?
Mg4 O18 C58 O17 2.5(4) 2_549 . . . ?
Mg3 O18 C58 C55 30.8(12) 1_556 . . . ?
Mg4 O18 C58 C55 -172.9(4) 2_549 . . . ?
Mg3 O18 C58 Mg4 -156.3(9) 1_556 . . 2_549 ?
Mg4 O17 C58 O18 -2.8(5) 2_549 . . . ?
Mg4 O17 C58 C55 172.6(4) 2_549 . . . ?
C56 C55 C58 O18 5.1(7) . . . . ?
C54 C55 C58 O18 -172.7(5) . . . . ?
C56 C55 C58 O17 -170.2(5) . . . . ?
C54 C55 C58 O17 12.0(7) . . . . ?
C60 O13 C59 C38 -178.5(7) . . . . ?
C39 C38 C59 O13 -81.5(6) . . . . ?
C37 C38 C59 O13 95.1(6) . . . . ?
C59 O13 C60 C65 2.6(14) . . . . ?
C59 O13 C60 C61 178.3(9) . . . . ?
O13 C60 C61 C62 176.1(13) . . . . ?
C65 C60 C61 C62 -8(2) . . . . ?
C60 C61 C62 C63 5(2) . . . . ?
C61 C62 C63 C64 0(2) . . . . ?
C61 C62 C63 C66 179.7(12) . . . . ?
C62 C63 C64 C65 -1.4(15) . . . . ?
C66 C63 C64 C65 178.9(8) . . . . ?
O13 C60 C65 C64 -178.0(9) . . . . ?
C61 C60 C65 C64 6.6(15) . . . . ?
C63 C64 C65 C60 -1.8(13) . . . . ?
Mg3 O15 C66 O14 -25.4(11) 2_558 . . . ?
Mg3 O15 C66 C63 154.4(6) 2_558 . . . ?
Mg3 O15 C66 Mg4 -28.0(7) 2_558 . . . ?
Mg4 O14 C66 O15 -4.8(10) . . . . ?
Mg4 O14 C66 C63 175.3(6) . . . . ?
C64 C63 C66 O15 2.0(12) . . . . ?
C62 C63 C66 O15 -177.8(10) . . . . ?
C64 C63 C66 O14 -178.2(7) . . . . ?
C62 C63 C66 O14 2.1(14) . . . . ?
C64 C63 C66 Mg4 -173.1(7) . . . . ?
C62 C63 C66 Mg4 7.2(18) . . . . ?
Mg3 O20 C72 N2 145.2(4) . . . . ?
Mg3 O20 C72 C71 -36.8(8) . . . . ?
C74 N2 C72 O20 -3.9(7) . . . . ?
C73 N2 C72 O20 168.7(5) . . . . ?
C74 N2 C72 C71 178.1(5) . . . . ?
C73 N2 C72 C71 -9.3(7) . . . . ?
Mg1 O23 C75 O22 -6.5(8) . . . . ?
Mg1 O23 C75 C76 169.4(4) . . . . ?
Mg4 O22 C75 O23 -177.8(4) 2_648 . . . ?
Mg4 O22 C75 C76 6.3(8) 2_648 . . . ?
Mg2 O27 C77 O26 -176.6(4) . . . . ?
Mg2 O27 C77 C78 0.2(9) . . . . ?
Mg3 O26 C77 O27 -6.4(8) . . . . ?
Mg3 O26 C77 C78 176.7(4) . . . . ?
Mg1 O19 C67 N1 -103.5(11) . . . . ?
Mg1 O19 C67 C68 78.2(10) . . . . ?
C69 N1 C67 O19 176.2(11) . . . . ?
C70 N1 C67 O19 -5.3(17) . . . . ?
C69 N1 C67 C68 -5.6(18) . . . . ?
C70 N1 C67 C68 172.9(11) . . . . ?

_refine_diff_density_max         0.960
_refine_diff_density_min         -0.476
_refine_diff_density_rms         0.069



# SQUEEZE RESULTS (Version = 120716)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.192 0.250 0.072 1444 345 ' '
2 0.181 0.750 0.427 1448 346 ' '
3 0.197 0.121 0.160 9 1 ' '
4 0.197 0.379 0.660 9 1 ' '
5 0.500 0.500 0.000 344 99 ' '
6 0.500 1.000 0.500 344 99 ' '
7 0.803 0.621 0.340 9 1 ' '
8 0.803 0.879 0.840 9 1 ' '
_platon_squeeze_void_probe_radius 1.20
_platon_squeeze_details          ?
####################################################################### 
# 
# 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_Ca-TCMTB
_database_code_depnum_ccdc_archive 'CCDC 1499884'
_audit_update_record             
;
2016-10-03 deposited with the CCDC.
2016-10-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C72 H79 Ca4 Cl N2 O26'
_chemical_formula_sum            'C72 H79 Ca4 Cl N2 O26'
_chemical_formula_weight         1584.14

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'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'p -1'
_symmetry_space_group_name_Hall  '-p 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   15.547(6)
_cell_length_b                   20.203(10)
_cell_length_c                   20.451(12)
_cell_angle_alpha                118.19(3)
_cell_angle_beta                 95.92(7)
_cell_angle_gamma                103.52(5)
_cell_volume                     5331(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    7185
_cell_measurement_theta_min      2.40
_cell_measurement_theta_max      25.20

_exptl_crystal_description       prism
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.07
_exptl_crystal_size_min          0.02
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    0.987
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             1660
_exptl_absorpt_coefficient_mu    0.285
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.9666
_exptl_absorpt_correction_T_max  0.9943
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(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  'Rigaku Saturn724+'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            39167
_diffrn_reflns_av_R_equivalents  0.0807
_diffrn_reflns_av_sigmaI/netI    0.1542
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -24
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         3.00
_diffrn_reflns_theta_max         25.00
_reflns_number_total             18561
_reflns_number_gt                8716
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_publication_material  'CrystalStructure 4.0'

_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)+(0.2000P)²+0.0000P] 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     SHELXL
_refine_ls_extinction_coef       0.0022(11)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         18561
_refine_ls_number_parameters     949
_refine_ls_number_restraints     39
_refine_ls_R_factor_all          0.1977
_refine_ls_R_factor_gt           0.1417
_refine_ls_wR_factor_ref         0.4188
_refine_ls_wR_factor_gt          0.3812
_refine_ls_goodness_of_fit_ref   1.114
_refine_ls_restrained_S_all      1.117
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1 Ca 0.14348(10) 0.12290(8) 0.75551(9) 0.0421(4) Uani 1 1 d . . .
Ca2 Ca -0.09012(11) 0.18249(10) 0.80093(11) 0.0587(5) Uani 1 1 d . . .
Ca3 Ca 0.32898(11) 0.17463(9) -0.08960(9) 0.0487(4) Uani 1 1 d . . .
Ca4 Ca 0.52844(17) 1.14350(16) 0.84886(15) 0.0965(8) Uani 1 1 d . . .
Cl1 Cl 0.0319(16) -0.0481(13) 0.8792(8) 0.86(3) Uani 1 1 d . . .
O1 O -0.2967(3) -0.3053(3) 0.6346(3) 0.0489(13) Uani 1 1 d . . .
O2 O -0.1015(5) 0.0534(4) 0.7272(5) 0.094(2) Uani 1 1 d . . .
O3 O 0.0191(5) 0.0104(3) 0.7146(4) 0.081(2) Uani 1 1 d . . .
O4 O -0.4157(3) -0.6648(3) 0.3337(3) 0.0568(14) Uani 1 1 d . . .
O5 O -0.3951(5) -0.8296(5) -0.0164(4) 0.099(2) Uani 1 1 d . . .
O6 O -0.5204(4) -0.7970(4) -0.0277(3) 0.0673(16) Uani 1 1 d U . .
O7 O -0.5185(3) -0.6144(3) 0.6406(4) 0.0583(15) Uani 1 1 d . . .
O8 O -0.7113(3) -0.7756(3) 0.8154(3) 0.0514(13) Uani 1 1 d . . .
O9 O -0.5703(4) -0.7823(3) 0.8427(4) 0.0614(15) Uani 1 1 d . . .
O10 O 0.0963(3) 0.3648(3) 0.5104(3) 0.0522(14) Uani 1 1 d . . .
O11 O -0.0323(4) 0.2269(4) 0.7240(4) 0.0763(19) Uani 1 1 d . . .
O12 O 0.0896(4) 0.1875(3) 0.7017(4) 0.0651(16) Uani 1 1 d . . .
O13 O 0.1035(3) 0.3567(3) 0.2261(3) 0.0462(12) Uani 1 1 d . . .
O14 O 0.0601(4) 0.2019(3) -0.1389(3) 0.0511(13) Uani 1 1 d . . .
O15 O 0.1720(3) 0.1642(3) -0.1058(3) 0.0490(12) Uani 1 1 d . . .
O16 O 0.1863(3) 0.6996(3) 0.5306(3) 0.0569(15) Uani 1 1 d . . .
O17 O 0.2430(4) 1.0572(3) 0.7844(3) 0.0552(14) Uani 1 1 d . . .
O18 O 0.3782(4) 1.0511(3) 0.8228(4) 0.0716(18) Uani 1 1 d . . .
O19 O 0.3491(4) 0.3073(3) 0.0041(4) 0.0727(17) Uani 1 1 d DU . .
O20 O 0.2944(4) 0.1094(3) -0.0199(4) 0.0657(16) Uani 1 1 d DU . .
O21 O -0.0946(8) 0.3122(5) 0.8869(5) 0.145(4) Uani 1 1 d . . .
O22 O -0.1523(5) 0.1411(5) 0.8858(5) 0.114(3) Uani 1 1 d . . .
O23 O -0.2399(5) 0.1606(6) 0.7379(6) 0.138(4) Uani 1 1 d . . .
O24 O 0.1832(5) 0.0641(4) 0.6368(4) 0.0805(19) Uani 1 1 d . . .
O25 O 0.5103(9) 1.0923(8) 0.7132(9) 0.195(5) Uani 1 1 d U . .
O26 O 0.6527(7) 1.2526(7) 0.8749(8) 0.169(4) Uani 1 1 d U . .
N1 N 0.4135(10) 0.4425(6) 0.0746(8) 0.146(5) Uani 1 1 d DU . .
N2 N 0.3355(9) 0.0496(8) 0.0447(9) 0.140(5) Uani 1 1 d DU . .
C1 C -0.3346(4) -0.4506(4) 0.5715(4) 0.0419(16) Uani 1 1 d . . .
C2 C -0.3721(5) -0.4937(5) 0.4922(4) 0.0476(18) Uani 1 1 d . . .
C3 C -0.4313(4) -0.5731(4) 0.4580(4) 0.0416(17) Uani 1 1 d . . .
C4 C -0.4498(4) -0.6091(4) 0.5007(4) 0.0392(16) Uani 1 1 d . . .
C5 C -0.4117(4) -0.5647(4) 0.5817(4) 0.0388(16) Uani 1 1 d . . .
C6 C -0.3601(4) -0.4850(4) 0.6165(4) 0.0433(18) Uani 1 1 d . . .
C7 C -0.3320(5) -0.4336(5) 0.7048(5) 0.054(2) Uani 1 1 d . . .
H7A H -0.2954 -0.3795 0.7206 0.081 Uiso 1 1 calc R . .
H7B H -0.2959 -0.4563 0.7256 0.081 Uiso 1 1 calc R . .
H7C H -0.3869 -0.4323 0.7244 0.081 Uiso 1 1 calc R . .
C8 C -0.3471(5) -0.4541(5) 0.4456(5) 0.058(2) Uani 1 1 d . . .
H8A H -0.3780 -0.4915 0.3914 0.087 Uiso 1 1 calc R . .
H8B H -0.2808 -0.4386 0.4518 0.087 Uiso 1 1 calc R . .
H8C H -0.3665 -0.4070 0.4639 0.087 Uiso 1 1 calc R . .
C9 C -0.5055(5) -0.6981(5) 0.4614(5) 0.058(2) Uani 1 1 d . . .
H9A H -0.5131 -0.7125 0.5005 0.087 Uiso 1 1 calc R . .
H9B H -0.4730 -0.7300 0.4271 0.087 Uiso 1 1 calc R . .
H9C H -0.5656 -0.7083 0.4318 0.087 Uiso 1 1 calc R . .
C10 C -0.2587(4) -0.3717(4) 0.6083(5) 0.0459(18) Uani 1 1 d . . .
H10A H -0.2164 -0.3648 0.6524 0.055 Uiso 1 1 calc R . .
H10B H -0.2235 -0.3713 0.5707 0.055 Uiso 1 1 calc R . .
C11 C -0.2369(5) -0.2340(4) 0.6512(5) 0.0494(19) Uani 1 1 d . . .
C12 C -0.2677(6) -0.1699(5) 0.6843(6) 0.071(3) Uani 1 1 d . . .
H12 H -0.3262 -0.1771 0.6949 0.085 Uiso 1 1 calc R . .
C13 C -0.2142(6) -0.0937(5) 0.7029(6) 0.067(2) Uani 1 1 d . . .
H13 H -0.2387 -0.0511 0.7217 0.080 Uiso 1 1 calc R . .
C14 C -0.1222(5) -0.0805(4) 0.6934(5) 0.052(2) Uani 1 1 d . . .
C15 C -0.0922(5) -0.1465(5) 0.6623(5) 0.054(2) Uani 1 1 d . . .
H15 H -0.0325 -0.1397 0.6542 0.065 Uiso 1 1 calc R . .
C16 C -0.1469(5) -0.2222(4) 0.6424(5) 0.055(2) Uani 1 1 d . . .
H16 H -0.1234 -0.2653 0.6232 0.066 Uiso 1 1 calc R . .
C17 C -0.0650(7) 0.0012(5) 0.7160(6) 0.074(3) Uani 1 1 d . . .
C18 C -0.4731(5) -0.6195(5) 0.3717(5) 0.054(2) Uani 1 1 d . . .
H18A H -0.5354 -0.6556 0.3597 0.065 Uiso 1 1 calc R . .
H18B H -0.4776 -0.5824 0.3538 0.065 Uiso 1 1 calc R . .
C19 C -0.4335(5) -0.7000(5) 0.2549(5) 0.057(2) Uani 1 1 d . . .
C20 C -0.3732(7) -0.7391(6) 0.2195(7) 0.079(3) Uani 1 1 d . . .
H20 H -0.3273 -0.7441 0.2497 0.095 Uiso 1 1 calc R . .
C21 C -0.3784(6) -0.7702(6) 0.1432(6) 0.081(3) Uani 1 1 d . . .
H21 H -0.3352 -0.7949 0.1218 0.097 Uiso 1 1 calc R . .
C22 C -0.4456(5) -0.7663(5) 0.0960(5) 0.066(2) Uani 1 1 d . . .
C23 C -0.5099(6) -0.7296(5) 0.1319(5) 0.067(2) Uani 1 1 d . . .
H23 H -0.5582 -0.7270 0.1018 0.081 Uiso 1 1 calc R . .
C24 C -0.5024(4) -0.6976(5) 0.2109(5) 0.054(2) Uani 1 1 d . . .
H24 H -0.5460 -0.6743 0.2334 0.065 Uiso 1 1 calc R . .
C25 C -0.4580(6) -0.8017(5) 0.0119(6) 0.067(2) Uani 1 1 d U . .
C26 C -0.4250(5) -0.6036(5) 0.6303(5) 0.054(2) Uani 1 1 d . . .
H26A H -0.4148 -0.6556 0.6044 0.065 Uiso 1 1 calc R . .
H26B H -0.3803 -0.5696 0.6808 0.065 Uiso 1 1 calc R . .
C27 C -0.5403(5) -0.6525(4) 0.6808(4) 0.0459(17) Uani 1 1 d . . .
C28 C -0.4809(5) -0.6795(5) 0.7100(6) 0.067(3) Uani 1 1 d . . .
H28 H -0.4218 -0.6754 0.7006 0.081 Uiso 1 1 calc R . .
C29 C -0.5104(5) -0.7134(4) 0.7545(5) 0.052(2) Uani 1 1 d . . .
H29 H -0.4693 -0.7282 0.7784 0.063 Uiso 1 1 calc R . .
C30 C -0.5991(5) -0.7246(4) 0.7626(5) 0.0487(19) Uani 1 1 d . . .
C31 C -0.6594(5) -0.7024(5) 0.7297(5) 0.058(2) Uani 1 1 d . . .
H31 H -0.7200 -0.7098 0.7359 0.070 Uiso 1 1 calc R . .
C32 C -0.6294(5) -0.6685(5) 0.6865(5) 0.0497(19) Uani 1 1 d . . .
H32 H -0.6718 -0.6563 0.6606 0.060 Uiso 1 1 calc R . .
C33 C -0.6287(5) -0.7646(4) 0.8098(4) 0.0482(19) Uani 1 1 d . . .
C34 C 0.0760(4) 0.4455(4) 0.4574(4) 0.0389(15) Uani 1 1 d . . .
C35 C 0.0488(4) 0.4098(4) 0.3786(4) 0.0398(16) Uani 1 1 d . . .
C36 C 0.0811(4) 0.4520(4) 0.3410(4) 0.0389(16) Uani 1 1 d . . .
C37 C 0.1462(5) 0.5305(4) 0.3859(5) 0.0464(19) Uani 1 1 d . . .
C38 C 0.1766(5) 0.5645(4) 0.4648(5) 0.0455(18) Uani 1 1 d . . .
C39 C 0.1422(4) 0.5223(4) 0.5016(4) 0.0410(16) Uani 1 1 d . . .
C40 C -0.0181(5) 0.3236(4) 0.3289(5) 0.058(2) Uani 1 1 d . . .
H40A H -0.0289 0.3078 0.2747 0.086 Uiso 1 1 calc R . .
H40B H -0.0762 0.3208 0.3438 0.086 Uiso 1 1 calc R . .
H40C H 0.0085 0.2877 0.3368 0.086 Uiso 1 1 calc R . .
C41 C 0.1760(6) 0.5743(4) 0.3432(5) 0.056(2) Uani 1 1 d . . .
H41A H 0.2198 0.6271 0.3797 0.084 Uiso 1 1 calc R . .
H41B H 0.1224 0.5798 0.3190 0.084 Uiso 1 1 calc R . .
H41C H 0.2047 0.5440 0.3038 0.084 Uiso 1 1 calc R . .
C42 C 0.1762(5) 0.5617(4) 0.5882(4) 0.0518(19) Uani 1 1 d . . .
H42A H 0.2218 0.6138 0.6086 0.078 Uiso 1 1 calc R . .
H42B H 0.2040 0.5284 0.5998 0.078 Uiso 1 1 calc R . .
H42C H 0.1248 0.5681 0.6119 0.078 Uiso 1 1 calc R . .
C43 C 0.0341(5) 0.4056(4) 0.4992(5) 0.0494(19) Uani 1 1 d . . .
H43A H 0.0283 0.4456 0.5492 0.059 Uiso 1 1 calc R . .
H43B H -0.0273 0.3670 0.4684 0.059 Uiso 1 1 calc R . .
C44 C 0.0762(5) 0.3319(4) 0.5565(5) 0.0453(18) Uani 1 1 d . . .
C45 C 0.0060(5) 0.3373(5) 0.5917(5) 0.0515(19) Uani 1 1 d . . .
H45 H -0.0340 0.3643 0.5859 0.062 Uiso 1 1 calc R . .
C46 C -0.0062(5) 0.3021(5) 0.6369(4) 0.0498(18) Uani 1 1 d . . .
H46 H -0.0533 0.3081 0.6632 0.060 Uiso 1 1 calc R . .
C47 C 0.0470(4) 0.2599(4) 0.6445(4) 0.0400(16) Uani 1 1 d . . .
C48 C 0.1188(5) 0.2531(5) 0.6056(5) 0.053(2) Uani 1 1 d . . .
H48 H 0.1569 0.2241 0.6100 0.064 Uiso 1 1 calc R . .
C49 C 0.1337(5) 0.2885(5) 0.5614(5) 0.052(2) Uani 1 1 d . . .
H49 H 0.1811 0.2835 0.5354 0.063 Uiso 1 1 calc R . .
C50 C 0.0335(5) 0.2210(5) 0.6935(5) 0.0487(18) Uani 1 1 d . . .
C51 C 0.0519(6) 0.4109(5) 0.2549(4) 0.0523(19) Uani 1 1 d . . .
H51A H -0.0145 0.3816 0.2361 0.063 Uiso 1 1 calc R . .
H51B H 0.0655 0.4500 0.2380 0.063 Uiso 1 1 calc R . .
C52 C 0.1000(5) 0.3203(4) 0.1481(4) 0.0455(18) Uani 1 1 d . . .
C53 C 0.1541(5) 0.2699(4) 0.1238(5) 0.0510(19) Uani 1 1 d . . .
H53 H 0.1877 0.2626 0.1599 0.061 Uiso 1 1 calc R . .
C54 C 0.1587(5) 0.2314(4) 0.0491(5) 0.0522(19) Uani 1 1 d . . .
H54 H 0.1960 0.1983 0.0340 0.063 Uiso 1 1 calc R . .
C55 C 0.1058(5) 0.2411(4) -0.0087(5) 0.0504(19) Uani 1 1 d . . .
C56 C 0.0543(5) 0.2910(4) 0.0164(5) 0.054(2) Uani 1 1 d . . .
H56 H 0.0216 0.2999 -0.0190 0.065 Uiso 1 1 calc R . .
C57 C 0.0487(6) 0.3303(5) 0.0951(5) 0.059(2) Uani 1 1 d . . .
H57 H 0.0105 0.3626 0.1107 0.071 Uiso 1 1 calc R . .
C58 C 0.1119(5) 0.2012(4) -0.0899(5) 0.0472(18) Uani 1 1 d . . .
C59 C 0.2433(5) 0.6475(4) 0.5106(5) 0.0486(19) Uani 1 1 d . . .
H59A H 0.2815 0.6558 0.5574 0.058 Uiso 1 1 calc R . .
H59B H 0.2837 0.6578 0.4798 0.058 Uiso 1 1 calc R . .
C60 C 0.2199(5) 0.7768(4) 0.5917(5) 0.054(2) Uani 1 1 d . . .
C61 C 0.1604(5) 0.8210(4) 0.6023(5) 0.057(2) Uani 1 1 d . . .
H61 H 0.1024 0.7973 0.5669 0.068 Uiso 1 1 calc R . .
C62 C 0.1828(6) 0.8982(4) 0.6625(5) 0.059(2) Uani 1 1 d . . .
H62 H 0.1400 0.9262 0.6707 0.071 Uiso 1 1 calc R . .
C63 C 0.2722(6) 0.9340(5) 0.7116(5) 0.057(2) Uani 1 1 d . . .
C64 C 0.3354(6) 0.8935(4) 0.6998(5) 0.057(2) Uani 1 1 d . . .
H64 H 0.3956 0.9193 0.7322 0.068 Uiso 1 1 calc R . .
C65 C 0.3095(6) 0.8132(5) 0.6391(5) 0.065(2) Uani 1 1 d . . .
H65 H 0.3518 0.7847 0.6306 0.078 Uiso 1 1 calc R . .
C66 C 0.2992(6) 1.0199(4) 0.7766(5) 0.0517(19) Uani 1 1 d . . .
C67 C 0.3323(12) 0.4545(8) 0.1051(11) 0.167(7) Uani 1 1 d D . .
H67A H 0.3434 0.5113 0.1391 0.251 Uiso 1 1 calc R . .
H67B H 0.3211 0.4273 0.1339 0.251 Uiso 1 1 calc R . .
H67C H 0.2789 0.4328 0.0625 0.251 Uiso 1 1 calc R . .
C68 C 0.4896(14) 0.5127(10) 0.0880(14) 0.284(15) Uani 1 1 d DU . .
H68A H 0.5031 0.5558 0.1413 0.426 Uiso 1 1 calc R . .
H68B H 0.4709 0.5306 0.0535 0.426 Uiso 1 1 calc R . .
H68C H 0.5442 0.4973 0.0780 0.426 Uiso 1 1 calc R . .
C69 C 0.4163(8) 0.3698(7) 0.0252(8) 0.115(4) Uani 1 1 d DU . .
H69 H 0.4689 0.3647 0.0058 0.138 Uiso 1 1 calc R . .
C70 C 0.3318(8) 0.0663(7) -0.0057(8) 0.101(3) Uani 1 1 d DU . .
H70 H 0.3642 0.0416 -0.0423 0.122 Uiso 1 1 calc R . .
C71 C 0.383(2) -0.0001(17) 0.0595(16) 0.32(2) Uani 1 1 d D . .
H71A H 0.3684 -0.0027 0.1039 0.484 Uiso 1 1 calc R . .
H71B H 0.4494 0.0237 0.0701 0.484 Uiso 1 1 calc R . .
H71C H 0.3632 -0.0537 0.0144 0.484 Uiso 1 1 calc R . .
C72 C 0.3085(17) 0.0977(14) 0.1158(11) 0.216(11) Uani 1 1 d D . .
H72A H 0.3142 0.0766 0.1498 0.325 Uiso 1 1 calc R . .
H72B H 0.2451 0.0954 0.1025 0.325 Uiso 1 1 calc R . .
H72C H 0.3485 0.1529 0.1419 0.325 Uiso 1 1 calc R . .
H22A H -0.1960 0.1373 0.9073 0.080 Uiso 1 1 d . . .
H22B H -0.1481 0.1847 0.8835 0.080 Uiso 1 1 d . . .
H21A H -0.0883 0.3557 0.9293 0.120 Uiso 1 1 d . . .
H21B H -0.1067 0.3224 0.8512 0.120 Uiso 1 1 d . . .
H24A H 0.1749 0.0223 0.5928 0.080 Uiso 1 1 d . . .
H24B H 0.2195 0.1026 0.6343 0.080 Uiso 1 1 d . . .
H26C H 0.6848 1.3045 0.8999 0.080 Uiso 1 1 d . . .
H23A H -0.2859 0.1370 0.7507 0.120 Uiso 1 1 d . . .
H23B H -0.2478 0.1238 0.6898 0.120 Uiso 1 1 d . . .
H25A H 0.5016 1.0963 0.6698 0.120 Uiso 1 1 d . . .
H25B H 0.4617 1.0544 0.7017 0.120 Uiso 1 1 d . . .


_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
Ca1 O12 2.301(5) . ?
Ca1 O3 2.328(6) . ?
Ca1 O24 2.370(7) . ?
Ca1 O8 2.387(6) 1_665 ?
Ca1 O17 2.453(5) 1_545 ?
Ca1 O15 2.505(6) 1_556 ?
Ca1 O14 2.679(6) 1_556 ?
Ca1 C58 2.950(9) 1_556 ?
Ca1 Ca3 3.609(4) 1_556 ?
Ca1 Ca2 4.146(3) . ?
Ca1 H24B 2.754(2) . ?
Ca2 O2 2.262(7) . ?
Ca2 O11 2.310(7) . ?
Ca2 O23 2.375(8) . ?
Ca2 O14 2.376(6) 1_556 ?
Ca2 O21 2.391(8) . ?
Ca2 O22 2.448(8) . ?
Ca2 H22B 1.983(2) . ?
Ca2 H21B 2.601(2) . ?
Ca2 H23B 2.744(3) . ?
Ca3 O6 2.343(6) 1_665 ?
Ca3 O19 2.363(6) . ?
Ca3 O15 2.374(5) . ?
Ca3 O20 2.380(6) . ?
Ca3 O9 2.465(6) 1_664 ?
Ca3 O17 2.467(6) 1_544 ?
Ca3 O18 2.641(6) 1_544 ?
Ca3 O8 2.659(6) 1_664 ?
Ca3 C66 2.907(8) 1_544 ?
Ca3 C33 2.910(8) 1_664 ?
Ca3 Ca4 3.545(3) 1_544 ?
Ca3 Ca1 3.609(4) 1_554 ?
Ca4 O26 2.358(11) . ?
Ca4 O25 2.415(15) . ?
Ca4 O9 2.416(6) 1_675 ?
Ca4 O18 2.447(7) . ?
Ca4 O6 2.521(7) 1_676 ?
Ca4 O5 2.628(8) 1_676 ?
Ca4 C25 2.941(11) 1_676 ?
Ca4 Ca3 3.545(3) 1_566 ?
Ca4 H25B 2.596(4) . ?
O1 C11 1.379(9) . ?
O1 C10 1.482(8) . ?
O2 C17 1.251(11) . ?
O3 C17 1.282(11) . ?
O4 C19 1.382(10) . ?
O4 C18 1.448(9) . ?
O5 C25 1.295(10) . ?
O5 Ca4 2.628(8) 1_434 ?
O6 C25 1.249(10) . ?
O6 Ca3 2.343(6) 1_445 ?
O6 Ca4 2.521(7) 1_434 ?
O7 C27 1.385(9) . ?
O7 C26 1.470(8) . ?
O8 C33 1.278(9) . ?
O8 Ca1 2.387(5) 1_445 ?
O8 Ca3 2.659(6) 1_446 ?
O9 C33 1.287(9) . ?
O9 Ca4 2.416(6) 1_435 ?
O9 Ca3 2.465(6) 1_446 ?
O10 C44 1.408(8) . ?
O10 C43 1.474(7) . ?
O11 C50 1.252(9) . ?
O12 C50 1.264(8) . ?
O13 C52 1.394(9) . ?
O13 C51 1.445(8) . ?
O14 C58 1.228(9) . ?
O14 Ca2 2.376(6) 1_554 ?
O14 Ca1 2.679(6) 1_554 ?
O15 C58 1.302(8) . ?
O15 Ca1 2.505(6) 1_554 ?
O16 C60 1.382(9) . ?
O16 C59 1.472(7) . ?
O17 C66 1.258(9) . ?
O17 Ca1 2.453(5) 1_565 ?
O17 Ca3 2.467(6) 1_566 ?
O18 C66 1.278(10) . ?
O18 Ca3 2.641(6) 1_566 ?
O19 C69 1.283(8) . ?
O20 C70 1.274(8) . ?
O21 H21A 0.869(8) . ?
O21 H21B 0.862(10) . ?
O22 H22A 0.853(8) . ?
O22 H22B 0.892(8) . ?
O23 H23A 0.897(10) . ?
O23 H23B 0.880(11) . ?
O24 H24A 0.863(6) . ?
O24 H24B 0.875(7) . ?
O25 H25A 0.929(15) . ?
O25 H25B 0.856(13) . ?
O26 H26C 0.898(12) . ?
N1 C69 1.348(16) . ?
N1 C67 1.484(9) . ?
N1 C68 1.505(9) . ?
N2 C70 1.226(15) . ?
N2 C72 1.489(9) . ?
N2 C71 1.497(9) . ?
C1 C2 1.402(10) . ?
C1 C6 1.426(10) . ?
C1 C10 1.518(10) . ?
C2 C3 1.423(10) . ?
C2 C8 1.533(10) . ?
C3 C4 1.388(10) . ?
C3 C18 1.526(11) . ?
C4 C5 1.430(10) . ?
C4 C9 1.548(10) . ?
C5 C6 1.393(9) . ?
C5 C26 1.532(10) . ?
C6 C7 1.545(11) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.376(10) . ?
C11 C16 1.409(10) . ?
C12 C13 1.410(12) . ?
C12 H12 0.9500 . ?
C13 C14 1.444(11) . ?
C13 H13 0.9500 . ?
C14 C15 1.396(10) . ?
C14 C17 1.495(11) . ?
C15 C16 1.401(11) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C24 1.351(11) . ?
C19 C20 1.405(12) . ?
C20 C21 1.364(14) . ?
C20 H20 0.9500 . ?
C21 C22 1.389(13) . ?
C21 H21 0.9500 . ?
C22 C23 1.438(11) . ?
C22 C25 1.487(13) . ?
C23 C24 1.407(12) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 Ca4 2.941(11) 1_434 ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C32 1.378(10) . ?
C27 C28 1.393(10) . ?
C28 C29 1.425(11) . ?
C28 H28 0.9500 . ?
C29 C30 1.386(10) . ?
C29 H29 0.9500 . ?
C30 C31 1.372(10) . ?
C30 C33 1.564(10) . ?
C31 C32 1.405(11) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 Ca3 2.910(8) 1_446 ?
C34 C35 1.384(10) . ?
C34 C39 1.422(10) . ?
C34 C43 1.525(10) . ?
C35 C36 1.437(10) . ?
C35 C40 1.553(10) . ?
C36 C37 1.437(10) . ?
C36 C51 1.508(10) . ?
C37 C38 1.393(11) . ?
C37 C41 1.544(10) . ?
C38 C39 1.433(10) . ?
C38 C59 1.506(10) . ?
C39 C42 1.526(10) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.366(10) . ?
C44 C49 1.418(9) . ?
C45 C46 1.411(11) . ?
C45 H45 0.9500 . ?
C46 C47 1.365(9) . ?
C46 H46 0.9500 . ?
C47 C48 1.430(10) . ?
C47 C50 1.542(10) . ?
C48 C49 1.399(10) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C57 1.398(11) . ?
C52 C53 1.415(9) . ?
C53 C54 1.367(11) . ?
C53 H53 0.9500 . ?
C54 C55 1.484(11) . ?
C54 H54 0.9500 . ?
C55 C56 1.377(10) . ?
C55 C58 1.490(11) . ?
C56 C57 1.442(11) . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?
C58 Ca1 2.950(9) 1_554 ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.396(9) . ?
C60 C65 1.410(12) . ?
C61 C62 1.382(10) . ?
C61 H61 0.9500 . ?
C62 C63 1.421(12) . ?
C62 H62 0.9500 . ?
C63 C64 1.389(10) . ?
C63 C66 1.523(11) . ?
C64 C65 1.422(11) . ?
C64 H64 0.9500 . ?
C65 H65 0.9500 . ?
C66 Ca3 2.907(8) 1_566 ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69 0.9500 . ?
C70 H70 0.9500 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?

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
O12 Ca1 O3 103.4(2) . . ?
O12 Ca1 O24 80.3(2) . . ?
O3 Ca1 O24 91.9(3) . . ?
O12 Ca1 O8 91.8(2) . 1_665 ?
O3 Ca1 O8 164.7(2) . 1_665 ?
O24 Ca1 O8 91.6(2) . 1_665 ?
O12 Ca1 O17 158.1(2) . 1_545 ?
O3 Ca1 O17 88.8(2) . 1_545 ?
O24 Ca1 O17 81.3(2) . 1_545 ?
O8 Ca1 O17 77.00(18) 1_665 1_545 ?
O12 Ca1 O15 126.1(2) . 1_556 ?
O3 Ca1 O15 95.2(2) . 1_556 ?
O24 Ca1 O15 149.7(2) . 1_556 ?
O8 Ca1 O15 74.64(19) 1_665 1_556 ?
O17 Ca1 O15 69.44(18) 1_545 1_556 ?
O12 Ca1 O14 80.29(19) . 1_556 ?
O3 Ca1 O14 86.6(2) . 1_556 ?
O24 Ca1 O14 159.6(2) . 1_556 ?
O8 Ca1 O14 95.25(18) 1_665 1_556 ?
O17 Ca1 O14 118.99(18) 1_545 1_556 ?
O15 Ca1 O14 50.59(16) 1_556 1_556 ?
O12 Ca1 C58 102.4(2) . 1_556 ?
O3 Ca1 C58 91.9(2) . 1_556 ?
O24 Ca1 C58 174.8(2) . 1_556 ?
O8 Ca1 C58 83.9(2) 1_665 1_556 ?
O17 Ca1 C58 95.1(2) 1_545 1_556 ?
O15 Ca1 C58 26.03(17) 1_556 1_556 ?
O14 Ca1 C58 24.60(17) 1_556 1_556 ?
O12 Ca1 Ca3 136.48(17) . 1_556 ?
O3 Ca1 Ca3 117.6(2) . 1_556 ?
O24 Ca1 Ca3 110.58(18) . 1_556 ?
O8 Ca1 Ca3 47.46(14) 1_665 1_556 ?
O17 Ca1 Ca3 42.97(13) 1_545 1_556 ?
O15 Ca1 Ca3 40.92(12) 1_556 1_556 ?
O14 Ca1 Ca3 88.00(13) 1_556 1_556 ?
C58 Ca1 Ca3 64.39(16) 1_556 1_556 ?
O12 Ca1 Ca2 60.77(15) . . ?
O3 Ca1 Ca2 68.95(18) . . ?
O24 Ca1 Ca2 128.96(19) . . ?
O8 Ca1 Ca2 119.31(14) 1_665 . ?
O17 Ca1 Ca2 141.09(14) 1_545 . ?
O15 Ca1 Ca2 80.84(14) 1_556 . ?
O14 Ca1 Ca2 32.59(12) 1_556 . ?
C58 Ca1 Ca2 55.97(16) 1_556 . ?
Ca3 Ca1 Ca2 120.30(7) 1_556 . ?
O12 Ca1 H24B 71.63(15) . . ?
O3 Ca1 H24B 108.7(2) . . ?
O24 Ca1 H24B 17.70(16) . . ?
O8 Ca1 H24B 76.71(15) 1_665 . ?
O17 Ca1 H24B 87.39(14) 1_545 . ?
O15 Ca1 H24B 146.42(13) 1_556 . ?
O14 Ca1 H24B 150.35(12) 1_556 . ?
C58 Ca1 H24B 159.33(15) 1_556 . ?
Ca3 Ca1 H24B 105.75(7) 1_556 . ?
Ca2 Ca1 H24B 129.24(7) . . ?
O2 Ca2 O11 98.0(3) . . ?
O2 Ca2 O23 92.3(3) . . ?
O11 Ca2 O23 89.2(3) . . ?
O2 Ca2 O14 86.5(2) . 1_556 ?
O11 Ca2 O14 90.2(2) . 1_556 ?
O23 Ca2 O14 178.6(3) . 1_556 ?
O2 Ca2 O21 171.5(4) . . ?
O11 Ca2 O21 89.9(3) . . ?
O23 Ca2 O21 84.6(4) . . ?
O14 Ca2 O21 96.7(3) 1_556 . ?
O2 Ca2 O22 84.5(3) . . ?
O11 Ca2 O22 177.5(3) . . ?
O23 Ca2 O22 90.3(3) . . ?
O14 Ca2 O22 90.3(2) 1_556 . ?
O21 Ca2 O22 87.6(4) . . ?
O2 Ca2 Ca1 60.6(2) . . ?
O11 Ca2 Ca1 69.76(16) . . ?
O23 Ca2 Ca1 141.2(3) . . ?
O14 Ca2 Ca1 37.39(13) 1_556 . ?
O21 Ca2 Ca1 125.8(3) . . ?
O22 Ca2 Ca1 112.0(2) . . ?
O2 Ca2 H22B 103.5(2) . . ?
O11 Ca2 H22B 157.62(18) . . ?
O23 Ca2 H22B 83.9(3) . . ?
O14 Ca2 H22B 97.13(16) 1_556 . ?
O21 Ca2 H22B 68.4(3) . . ?
O22 Ca2 H22B 19.9(2) . . ?
Ca1 Ca2 H22B 126.85(8) . . ?
O2 Ca2 H21B 164.1(2) . . ?
O11 Ca2 H21B 73.82(18) . . ?
O23 Ca2 H21B 74.2(3) . . ?
O14 Ca2 H21B 106.89(14) 1_556 . ?
O21 Ca2 H21B 19.3(2) . . ?
O22 Ca2 H21B 103.7(2) . . ?
Ca1 Ca2 H21B 126.09(8) . . ?
H22B Ca2 H21B 83.81(7) . . ?
O2 Ca2 H23B 77.5(2) . . ?
O11 Ca2 H23B 81.23(18) . . ?
O23 Ca2 H23B 18.0(3) . . ?
O14 Ca2 H23B 160.54(15) 1_556 . ?
O21 Ca2 H23B 100.7(3) . . ?
O22 Ca2 H23B 99.0(2) . . ?
Ca1 Ca2 H23B 123.31(7) . . ?
H22B Ca2 H23B 97.33(8) . . ?
H21B Ca2 H23B 87.57(8) . . ?
O6 Ca3 O19 84.2(2) 1_665 . ?
O6 Ca3 O15 159.1(2) 1_665 . ?
O19 Ca3 O15 83.0(2) . . ?
O6 Ca3 O20 82.6(2) 1_665 . ?
O19 Ca3 O20 101.2(2) . . ?
O15 Ca3 O20 83.7(2) . . ?
O6 Ca3 O9 72.8(2) 1_665 1_664 ?
O19 Ca3 O9 91.7(2) . 1_664 ?
O15 Ca3 O9 123.97(19) . 1_664 ?
O20 Ca3 O9 151.0(2) . 1_664 ?
O6 Ca3 O17 125.6(2) 1_665 1_544 ?
O19 Ca3 O17 148.0(2) . 1_544 ?
O15 Ca3 O17 71.34(19) . 1_544 ?
O20 Ca3 O17 94.8(2) . 1_544 ?
O9 Ca3 O17 87.3(2) 1_664 1_544 ?
O6 Ca3 O18 74.4(2) 1_665 1_544 ?
O19 Ca3 O18 157.0(2) . 1_544 ?
O15 Ca3 O18 119.9(2) . 1_544 ?
O20 Ca3 O18 84.6(2) . 1_544 ?
O9 Ca3 O18 74.2(2) 1_664 1_544 ?
O17 Ca3 O18 51.35(18) 1_544 1_544 ?
O6 Ca3 O8 122.4(2) 1_665 1_664 ?
O19 Ca3 O8 82.4(2) . 1_664 ?
O15 Ca3 O8 71.98(18) . 1_664 ?
O20 Ca3 O8 154.90(19) . 1_664 ?
O9 Ca3 O8 52.08(17) 1_664 1_664 ?
O17 Ca3 O8 71.89(17) 1_544 1_664 ?
O18 Ca3 O8 101.94(19) 1_544 1_664 ?
O6 Ca3 C66 100.4(2) 1_665 1_544 ?
O19 Ca3 C66 170.3(2) . 1_544 ?
O15 Ca3 C66 94.8(2) . 1_544 ?
O20 Ca3 C66 87.9(2) . 1_544 ?
O9 Ca3 C66 81.7(2) 1_664 1_544 ?
O17 Ca3 C66 25.41(19) 1_544 1_544 ?
O18 Ca3 C66 26.07(19) 1_544 1_544 ?
O8 Ca3 C66 88.0(2) 1_664 1_544 ?
O6 Ca3 C33 97.5(2) 1_665 1_664 ?
O19 Ca3 C33 86.0(2) . 1_664 ?
O15 Ca3 C33 98.0(2) . 1_664 ?
O20 Ca3 C33 172.8(2) . 1_664 ?
O9 Ca3 C33 26.07(19) 1_664 1_664 ?
O17 Ca3 C33 79.24(19) 1_544 1_664 ?
O18 Ca3 C33 88.6(2) 1_544 1_664 ?
O8 Ca3 C33 26.03(18) 1_664 1_664 ?
C66 Ca3 C33 85.0(2) 1_544 1_664 ?
O6 Ca3 Ca4 45.22(16) 1_665 1_544 ?
O19 Ca3 Ca4 114.18(18) . 1_544 ?
O15 Ca3 Ca4 155.53(15) . 1_544 ?
O20 Ca3 Ca4 108.27(15) . 1_544 ?
O9 Ca3 Ca4 42.89(14) 1_664 1_544 ?
O17 Ca3 Ca4 86.14(15) 1_544 1_544 ?
O18 Ca3 Ca4 43.62(15) 1_544 1_544 ?
O8 Ca3 Ca4 92.36(13) 1_664 1_544 ?
C66 Ca3 Ca4 65.23(18) 1_544 1_544 ?
C33 Ca3 Ca4 67.61(18) 1_664 1_544 ?
O6 Ca3 Ca1 156.96(17) 1_665 1_554 ?
O19 Ca3 Ca1 105.36(18) . 1_554 ?
O15 Ca3 Ca1 43.71(14) . 1_554 ?
O20 Ca3 Ca1 114.99(16) . 1_554 ?
O9 Ca3 Ca1 85.81(14) 1_664 1_554 ?
O17 Ca3 Ca1 42.66(13) 1_544 1_554 ?
O18 Ca3 Ca1 91.93(15) 1_544 1_554 ?
O8 Ca3 Ca1 41.40(11) 1_664 1_554 ?
C66 Ca3 Ca1 67.28(18) 1_544 1_554 ?
C33 Ca3 Ca1 63.10(17) 1_664 1_554 ?
Ca4 Ca3 Ca1 112.47(8) 1_544 1_554 ?
O26 Ca4 O25 89.7(5) . . ?
O26 Ca4 O9 87.5(3) . 1_675 ?
O25 Ca4 O9 85.9(4) . 1_675 ?
O26 Ca4 O18 166.2(3) . . ?
O25 Ca4 O18 90.1(4) . . ?
O9 Ca4 O18 78.7(2) 1_675 . ?
O26 Ca4 O6 99.9(4) . 1_676 ?
O25 Ca4 O6 154.0(4) . 1_676 ?
O9 Ca4 O6 70.6(2) 1_675 1_676 ?
O18 Ca4 O6 74.9(2) . 1_676 ?
O26 Ca4 O5 85.5(4) . 1_676 ?
O25 Ca4 O5 154.6(4) . 1_676 ?
O9 Ca4 O5 118.7(2) 1_675 1_676 ?
O18 Ca4 O5 100.3(3) . 1_676 ?
O6 Ca4 O5 51.1(2) 1_676 1_676 ?
O26 Ca4 C25 93.4(4) . 1_676 ?
O25 Ca4 C25 176.8(4) . 1_676 ?
O9 Ca4 C25 94.2(2) 1_675 1_676 ?
O18 Ca4 C25 86.9(3) . 1_676 ?
O6 Ca4 C25 25.0(2) 1_676 1_676 ?
O5 Ca4 C25 26.1(2) 1_676 1_676 ?
O26 Ca4 Ca3 119.9(3) . 1_566 ?
O25 Ca4 Ca3 113.3(3) . 1_566 ?
O9 Ca4 Ca3 43.97(14) 1_675 1_566 ?
O18 Ca4 Ca3 48.14(15) . 1_566 ?
O6 Ca4 Ca3 41.27(14) 1_676 1_566 ?
O5 Ca4 Ca3 90.46(18) 1_676 1_566 ?
C25 Ca4 Ca3 65.0(2) 1_676 1_566 ?
O26 Ca4 H25B 108.9(3) . . ?
O25 Ca4 H25B 19.2(3) . . ?
O9 Ca4 H25B 85.19(17) 1_675 . ?
O18 Ca4 H25B 71.05(19) . . ?
O6 Ca4 H25B 141.39(16) 1_676 . ?
O5 Ca4 H25B 153.3(2) 1_676 . ?
C25 Ca4 H25B 157.6(2) 1_676 . ?
Ca3 Ca4 H25B 100.77(11) 1_566 . ?
C11 O1 C10 114.9(5) . . ?
C17 O2 Ca2 146.1(7) . . ?
C17 O3 Ca1 131.9(6) . . ?
C19 O4 C18 117.2(6) . . ?
C25 O5 Ca4 90.5(6) . 1_434 ?
C25 O6 Ca3 156.3(6) . 1_445 ?
C25 O6 Ca4 96.7(5) . 1_434 ?
Ca3 O6 Ca4 93.5(2) 1_445 1_434 ?
C27 O7 C26 114.6(6) . . ?
C33 O8 Ca1 139.8(4) . 1_445 ?
C33 O8 Ca3 88.0(5) . 1_446 ?
Ca1 O8 Ca3 91.14(18) 1_445 1_446 ?
C33 O9 Ca4 155.9(5) . 1_435 ?
C33 O9 Ca3 96.7(4) . 1_446 ?
Ca4 O9 Ca3 93.1(2) 1_435 1_446 ?
C44 O10 C43 115.7(5) . . ?
C50 O11 Ca2 133.9(5) . . ?
C50 O12 Ca1 150.7(5) . . ?
C52 O13 C51 117.3(5) . . ?
C58 O14 Ca2 149.8(5) . 1_554 ?
C58 O14 Ca1 90.1(5) . 1_554 ?
Ca2 O14 Ca1 110.0(2) 1_554 1_554 ?
C58 O15 Ca3 147.0(4) . . ?
C58 O15 Ca1 96.4(5) . 1_554 ?
Ca3 O15 Ca1 95.4(2) . 1_554 ?
C60 O16 C59 121.1(5) . . ?
C66 O17 Ca1 159.4(5) . 1_565 ?
C66 O17 Ca3 97.3(5) . 1_566 ?
Ca1 O17 Ca3 94.36(17) 1_565 1_566 ?
C66 O18 Ca4 139.6(6) . . ?
C66 O18 Ca3 88.7(5) . 1_566 ?
Ca4 O18 Ca3 88.2(2) . 1_566 ?
C69 O19 Ca3 128.4(8) . . ?
C70 O20 Ca3 131.7(7) . . ?
Ca2 O21 H21A 160.5(8) . . ?
Ca2 O21 H21B 94.2(6) . . ?
H21A O21 H21B 104.9(8) . . ?
Ca2 O22 H22A 146.0(8) . . ?
Ca2 O22 H22B 49.1(4) . . ?
H22A O22 H22B 103.7(10) . . ?
Ca2 O23 H23A 116.2(8) . . ?
Ca2 O23 H23B 105.4(7) . . ?
H23A O23 H23B 101.1(10) . . ?
Ca1 O24 H24A 148.5(6) . . ?
Ca1 O24 H24B 106.9(5) . . ?
H24A O24 H24B 104.3(7) . . ?
Ca4 O25 H25A 152.9(11) . . ?
Ca4 O25 H25B 92.4(11) . . ?
H25A O25 H25B 100.5(14) . . ?
Ca4 O26 H26C 153.3(12) . . ?
C69 N1 C67 122.1(11) . . ?
C69 N1 C68 117.2(15) . . ?
C67 N1 C68 120.0(15) . . ?
C70 N2 C72 119.3(14) . . ?
C70 N2 C71 131.7(17) . . ?
C72 N2 C71 107.3(15) . . ?
C2 C1 C6 119.9(7) . . ?
C2 C1 C10 120.0(7) . . ?
C6 C1 C10 119.7(7) . . ?
C1 C2 C3 118.4(7) . . ?
C1 C2 C8 119.0(7) . . ?
C3 C2 C8 122.6(7) . . ?
C4 C3 C2 121.7(7) . . ?
C4 C3 C18 120.0(6) . . ?
C2 C3 C18 118.3(7) . . ?
C3 C4 C5 119.7(6) . . ?
C3 C4 C9 121.0(7) . . ?
C5 C4 C9 119.2(7) . . ?
C6 C5 C4 118.9(7) . . ?
C6 C5 C26 119.7(7) . . ?
C4 C5 C26 121.4(6) . . ?
C5 C6 C1 120.8(7) . . ?
C5 C6 C7 119.0(7) . . ?
C1 C6 C7 120.2(6) . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C2 C8 H8A 109.5 . . ?
C2 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C2 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C4 C9 H9A 109.5 . . ?
C4 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C4 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O1 C10 C1 110.7(5) . . ?
O1 C10 H10A 109.5 . . ?
C1 C10 H10A 109.5 . . ?
O1 C10 H10B 109.5 . . ?
C1 C10 H10B 109.5 . . ?
H10A C10 H10B 108.1 . . ?
C12 C11 O1 115.3(7) . . ?
C12 C11 C16 119.5(7) . . ?
O1 C11 C16 125.0(6) . . ?
C11 C12 C13 121.3(8) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 H12 119.4 . . ?
C12 C13 C14 119.9(7) . . ?
C12 C13 H13 120.1 . . ?
C14 C13 H13 120.1 . . ?
C15 C14 C13 116.9(6) . . ?
C15 C14 C17 123.7(8) . . ?
C13 C14 C17 119.3(8) . . ?
C14 C15 C16 122.6(7) . . ?
C14 C15 H15 118.7 . . ?
C16 C15 H15 118.7 . . ?
C15 C16 C11 119.6(7) . . ?
C15 C16 H16 120.2 . . ?
C11 C16 H16 120.2 . . ?
O2 C17 O3 123.8(8) . . ?
O2 C17 C14 120.1(9) . . ?
O3 C17 C14 115.7(8) . . ?
O4 C18 C3 108.7(6) . . ?
O4 C18 H18A 109.9 . . ?
C3 C18 H18A 109.9 . . ?
O4 C18 H18B 109.9 . . ?
C3 C18 H18B 109.9 . . ?
H18A C18 H18B 108.3 . . ?
C24 C19 O4 124.9(8) . . ?
C24 C19 C20 118.7(9) . . ?
O4 C19 C20 116.4(8) . . ?
C21 C20 C19 122.2(9) . . ?
C21 C20 H20 118.9 . . ?
C19 C20 H20 118.9 . . ?
C20 C21 C22 121.3(8) . . ?
C20 C21 H21 119.4 . . ?
C22 C21 H21 119.4 . . ?
C21 C22 C23 116.2(9) . . ?
C21 C22 C25 124.3(8) . . ?
C23 C22 C25 119.3(8) . . ?
C24 C23 C22 121.2(8) . . ?
C24 C23 H23 119.4 . . ?
C22 C23 H23 119.4 . . ?
C19 C24 C23 120.3(7) . . ?
C19 C24 H24 119.9 . . ?
C23 C24 H24 119.9 . . ?
O6 C25 O5 121.7(9) . . ?
O6 C25 C22 121.4(8) . . ?
O5 C25 C22 116.5(8) . . ?
O6 C25 Ca4 58.4(5) . 1_434 ?
O5 C25 Ca4 63.3(5) . 1_434 ?
C22 C25 Ca4 174.4(7) . 1_434 ?
O7 C26 C5 109.1(6) . . ?
O7 C26 H26A 109.9 . . ?
C5 C26 H26A 109.9 . . ?
O7 C26 H26B 109.9 . . ?
C5 C26 H26B 109.9 . . ?
H26A C26 H26B 108.3 . . ?
C32 C27 O7 115.8(6) . . ?
C32 C27 C28 119.5(7) . . ?
O7 C27 C28 124.5(6) . . ?
C27 C28 C29 118.6(7) . . ?
C27 C28 H28 120.7 . . ?
C29 C28 H28 120.7 . . ?
C30 C29 C28 119.9(7) . . ?
C30 C29 H29 120.0 . . ?
C28 C29 H29 120.0 . . ?
C31 C30 C29 121.2(7) . . ?
C31 C30 C33 121.1(7) . . ?
C29 C30 C33 117.6(7) . . ?
C30 C31 C32 118.4(7) . . ?
C30 C31 H31 120.8 . . ?
C32 C31 H31 120.8 . . ?
C27 C32 C31 121.8(7) . . ?
C27 C32 H32 119.1 . . ?
C31 C32 H32 119.1 . . ?
O8 C33 O9 123.2(7) . . ?
O8 C33 C30 116.5(7) . . ?
O9 C33 C30 120.3(7) . . ?
O8 C33 Ca3 66.0(4) . 1_446 ?
O9 C33 Ca3 57.3(4) . 1_446 ?
C30 C33 Ca3 174.5(5) . 1_446 ?
C35 C34 C39 120.0(7) . . ?
C35 C34 C43 121.6(6) . . ?
C39 C34 C43 118.3(7) . . ?
C34 C35 C36 120.8(6) . . ?
C34 C35 C40 120.6(7) . . ?
C36 C35 C40 118.6(7) . . ?
C37 C36 C35 119.1(7) . . ?
C37 C36 C51 121.2(7) . . ?
C35 C36 C51 119.5(6) . . ?
C38 C37 C36 119.6(7) . . ?
C38 C37 C41 123.3(7) . . ?
C36 C37 C41 117.0(7) . . ?
C37 C38 C39 120.6(7) . . ?
C37 C38 C59 118.5(7) . . ?
C39 C38 C59 120.9(7) . . ?
C34 C39 C38 119.7(7) . . ?
C34 C39 C42 121.1(7) . . ?
C38 C39 C42 119.1(6) . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C41 H41A 109.5 . . ?
C37 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C37 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O10 C43 C34 106.4(6) . . ?
O10 C43 H43A 110.4 . . ?
C34 C43 H43A 110.4 . . ?
O10 C43 H43B 110.4 . . ?
C34 C43 H43B 110.4 . . ?
H43A C43 H43B 108.6 . . ?
C45 C44 O10 124.7(6) . . ?
C45 C44 C49 121.3(7) . . ?
O10 C44 C49 114.0(6) . . ?
C44 C45 C46 118.9(7) . . ?
C44 C45 H45 120.5 . . ?
C46 C45 H45 120.5 . . ?
C47 C46 C45 122.7(7) . . ?
C47 C46 H46 118.6 . . ?
C45 C46 H46 118.6 . . ?
C46 C47 C48 117.7(6) . . ?
C46 C47 C50 122.8(6) . . ?
C48 C47 C50 119.5(6) . . ?
C49 C48 C47 121.0(6) . . ?
C49 C48 H48 119.5 . . ?
C47 C48 H48 119.5 . . ?
C48 C49 C44 118.3(7) . . ?
C48 C49 H49 120.8 . . ?
C44 C49 H49 120.8 . . ?
O11 C50 O12 124.7(7) . . ?
O11 C50 C47 116.4(6) . . ?
O12 C50 C47 118.8(7) . . ?
O13 C51 C36 105.9(6) . . ?
O13 C51 H51A 110.5 . . ?
C36 C51 H51A 110.5 . . ?
O13 C51 H51B 110.5 . . ?
C36 C51 H51B 110.5 . . ?
H51A C51 H51B 108.7 . . ?
O13 C52 C57 125.3(6) . . ?
O13 C52 C53 114.7(7) . . ?
C57 C52 C53 120.0(7) . . ?
C54 C53 C52 121.1(7) . . ?
C54 C53 H53 119.4 . . ?
C52 C53 H53 119.4 . . ?
C53 C54 C55 120.4(7) . . ?
C53 C54 H54 119.8 . . ?
C55 C54 H54 119.8 . . ?
C56 C55 C54 117.5(7) . . ?
C56 C55 C58 121.5(8) . . ?
C54 C55 C58 121.0(7) . . ?
C55 C56 C57 121.7(7) . . ?
C55 C56 H56 119.2 . . ?
C57 C56 H56 119.2 . . ?
C52 C57 C56 119.3(7) . . ?
C52 C57 H57 120.4 . . ?
C56 C57 H57 120.4 . . ?
O14 C58 O15 122.7(8) . . ?
O14 C58 C55 120.4(7) . . ?
O15 C58 C55 116.9(7) . . ?
O14 C58 Ca1 65.3(5) . 1_554 ?
O15 C58 Ca1 57.5(4) . 1_554 ?
C55 C58 Ca1 174.0(5) . 1_554 ?
O16 C59 C38 105.0(5) . . ?
O16 C59 H59A 110.8 . . ?
C38 C59 H59A 110.8 . . ?
O16 C59 H59B 110.8 . . ?
C38 C59 H59B 110.8 . . ?
H59A C59 H59B 108.8 . . ?
O16 C60 C61 115.4(7) . . ?
O16 C60 C65 124.8(6) . . ?
C61 C60 C65 119.7(7) . . ?
C62 C61 C60 122.4(7) . . ?
C62 C61 H61 118.8 . . ?
C60 C61 H61 118.8 . . ?
C61 C62 C63 117.6(7) . . ?
C61 C62 H62 121.2 . . ?
C63 C62 H62 121.2 . . ?
C64 C63 C62 121.6(7) . . ?
C64 C63 C66 120.1(7) . . ?
C62 C63 C66 118.3(7) . . ?
C63 C64 C65 119.7(8) . . ?
C63 C64 H64 120.2 . . ?
C65 C64 H64 120.2 . . ?
C60 C65 C64 118.9(7) . . ?
C60 C65 H65 120.6 . . ?
C64 C65 H65 120.6 . . ?
O17 C66 O18 122.2(7) . . ?
O17 C66 C63 119.5(7) . . ?
O18 C66 C63 118.3(7) . . ?
O17 C66 Ca3 57.3(4) . 1_566 ?
O18 C66 Ca3 65.3(4) . 1_566 ?
C63 C66 Ca3 171.0(6) . 1_566 ?
N1 C67 H67A 109.5 . . ?
N1 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
N1 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
N1 C68 H68A 109.5 . . ?
N1 C68 H68B 109.5 . . ?
H68A C68 H68B 109.5 . . ?
N1 C68 H68C 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
O19 C69 N1 121.0(12) . . ?
O19 C69 H69 119.5 . . ?
N1 C69 H69 119.5 . . ?
N2 C70 O20 134.2(14) . . ?
N2 C70 H70 112.9 . . ?
O20 C70 H70 112.9 . . ?
N2 C71 H71A 109.5 . . ?
N2 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
N2 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
N2 C72 H72A 109.5 . . ?
N2 C72 H72B 109.5 . . ?
H72A C72 H72B 109.5 . . ?
N2 C72 H72C 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?

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
O12 Ca1 Ca2 O2 110.4(3) . . . . ?
O3 Ca1 Ca2 O2 -9.6(3) . . . . ?
O24 Ca1 Ca2 O2 65.0(3) . . . . ?
O8 Ca1 Ca2 O2 -175.4(3) 1_665 . . . ?
O17 Ca1 Ca2 O2 -68.8(3) 1_545 . . . ?
O15 Ca1 Ca2 O2 -108.8(3) 1_556 . . . ?
O14 Ca1 Ca2 O2 -128.5(3) 1_556 . . . ?
C58 Ca1 Ca2 O2 -117.2(3) 1_556 . . . ?
Ca3 Ca1 Ca2 O2 -120.1(3) 1_556 . . . ?
O12 Ca1 Ca2 O11 -1.8(3) . . . . ?
O3 Ca1 Ca2 O11 -121.8(3) . . . . ?
O24 Ca1 Ca2 O11 -47.3(3) . . . . ?
O8 Ca1 Ca2 O11 72.4(3) 1_665 . . . ?
O17 Ca1 Ca2 O11 178.9(3) 1_545 . . . ?
O15 Ca1 Ca2 O11 138.9(2) 1_556 . . . ?
O14 Ca1 Ca2 O11 119.3(3) 1_556 . . . ?
C58 Ca1 Ca2 O11 130.6(3) 1_556 . . . ?
Ca3 Ca1 Ca2 O11 127.6(2) 1_556 . . . ?
O12 Ca1 Ca2 O23 59.3(5) . . . . ?
O3 Ca1 Ca2 O23 -60.7(5) . . . . ?
O24 Ca1 Ca2 O23 13.9(5) . . . . ?
O8 Ca1 Ca2 O23 133.5(5) 1_665 . . . ?
O17 Ca1 Ca2 O23 -120.0(5) 1_545 . . . ?
O15 Ca1 Ca2 O23 -160.0(4) 1_556 . . . ?
O14 Ca1 Ca2 O23 -179.6(5) 1_556 . . . ?
C58 Ca1 Ca2 O23 -168.3(5) 1_556 . . . ?
Ca3 Ca1 Ca2 O23 -171.3(4) 1_556 . . . ?
O12 Ca1 Ca2 O14 -121.1(3) . . . 1_556 ?
O3 Ca1 Ca2 O14 118.9(3) . . . 1_556 ?
O24 Ca1 Ca2 O14 -166.5(3) . . . 1_556 ?
O8 Ca1 Ca2 O14 -46.9(3) 1_665 . . 1_556 ?
O17 Ca1 Ca2 O14 59.7(3) 1_545 . . 1_556 ?
O15 Ca1 Ca2 O14 19.6(2) 1_556 . . 1_556 ?
C58 Ca1 Ca2 O14 11.3(3) 1_556 . . 1_556 ?
Ca3 Ca1 Ca2 O14 8.4(2) 1_556 . . 1_556 ?
O12 Ca1 Ca2 O21 -76.2(4) . . . . ?
O3 Ca1 Ca2 O21 163.8(4) . . . . ?
O24 Ca1 Ca2 O21 -121.6(4) . . . . ?
O8 Ca1 Ca2 O21 -2.0(3) 1_665 . . . ?
O17 Ca1 Ca2 O21 104.6(4) 1_545 . . . ?
O15 Ca1 Ca2 O21 64.5(3) 1_556 . . . ?
O14 Ca1 Ca2 O21 44.9(4) 1_556 . . . ?
C58 Ca1 Ca2 O21 56.2(3) 1_556 . . . ?
Ca3 Ca1 Ca2 O21 53.3(3) 1_556 . . . ?
O12 Ca1 Ca2 O22 -179.9(3) . . . . ?
O3 Ca1 Ca2 O22 60.1(3) . . . . ?
O24 Ca1 Ca2 O22 134.7(3) . . . . ?
O8 Ca1 Ca2 O22 -105.7(3) 1_665 . . . ?
O17 Ca1 Ca2 O22 0.8(3) 1_545 . . . ?
O15 Ca1 Ca2 O22 -39.2(3) 1_556 . . . ?
O14 Ca1 Ca2 O22 -58.8(3) 1_556 . . . ?
C58 Ca1 Ca2 O22 -47.5(3) 1_556 . . . ?
Ca3 Ca1 Ca2 O22 -50.4(2) 1_556 . . . ?
O11 Ca2 O2 C17 97.6(14) . . . . ?
O23 Ca2 O2 C17 -173.0(14) . . . . ?
O14 Ca2 O2 C17 7.8(13) 1_556 . . . ?
O21 Ca2 O2 C17 -104(2) . . . . ?
O22 Ca2 O2 C17 -82.9(14) . . . . ?
Ca1 Ca2 O2 C17 36.3(13) . . . . ?
O12 Ca1 O3 C17 -49.5(9) . . . . ?
O24 Ca1 O3 C17 -129.9(9) . . . . ?
O8 Ca1 O3 C17 127.1(10) 1_665 . . . ?
O17 Ca1 O3 C17 148.8(9) 1_545 . . . ?
O15 Ca1 O3 C17 79.6(9) 1_556 . . . ?
O14 Ca1 O3 C17 29.7(9) 1_556 . . . ?
C58 Ca1 O3 C17 53.7(9) 1_556 . . . ?
Ca3 Ca1 O3 C17 115.6(9) 1_556 . . . ?
Ca2 Ca1 O3 C17 1.5(8) . . . . ?
O2 Ca2 O11 C50 -51.6(9) . . . . ?
O23 Ca2 O11 C50 -143.8(9) . . . . ?
O14 Ca2 O11 C50 34.9(8) 1_556 . . . ?
O21 Ca2 O11 C50 131.6(9) . . . . ?
O22 Ca2 O11 C50 138(6) . . . . ?
Ca1 Ca2 O11 C50 2.9(8) . . . . ?
O3 Ca1 O12 C50 59.8(12) . . . . ?
O24 Ca1 O12 C50 149.4(12) . . . . ?
O8 Ca1 O12 C50 -119.3(11) 1_665 . . . ?
O17 Ca1 O12 C50 -177.7(9) 1_545 . . . ?
O15 Ca1 O12 C50 -47.0(12) 1_556 . . . ?
O14 Ca1 O12 C50 -24.3(11) 1_556 . . . ?
C58 Ca1 O12 C50 -35.2(12) 1_556 . . . ?
Ca3 Ca1 O12 C50 -100.9(11) 1_556 . . . ?
Ca2 Ca1 O12 C50 3.6(11) . . . . ?
O6 Ca3 O15 C58 63.0(11) 1_665 . . . ?
O19 Ca3 O15 C58 10.4(9) . . . . ?
O20 Ca3 O15 C58 112.5(9) . . . . ?
O9 Ca3 O15 C58 -76.9(9) 1_664 . . . ?
O17 Ca3 O15 C58 -150.2(9) 1_544 . . . ?
O18 Ca3 O15 C58 -167.5(9) 1_544 . . . ?
O8 Ca3 O15 C58 -73.8(9) 1_664 . . . ?
C66 Ca3 O15 C58 -160.1(9) 1_544 . . . ?
C33 Ca3 O15 C58 -74.5(9) 1_664 . . . ?
Ca4 Ca3 O15 C58 -126.2(8) 1_544 . . . ?
Ca1 Ca3 O15 C58 -110.6(9) 1_554 . . . ?
O6 Ca3 O15 Ca1 173.6(5) 1_665 . . 1_554 ?
O19 Ca3 O15 Ca1 121.0(2) . . . 1_554 ?
O20 Ca3 O15 Ca1 -136.9(2) . . . 1_554 ?
O9 Ca3 O15 Ca1 33.7(3) 1_664 . . 1_554 ?
O17 Ca3 O15 Ca1 -39.65(16) 1_544 . . 1_554 ?
O18 Ca3 O15 Ca1 -56.9(3) 1_544 . . 1_554 ?
O8 Ca3 O15 Ca1 36.75(15) 1_664 . . 1_554 ?
C66 Ca3 O15 Ca1 -49.5(2) 1_544 . . 1_554 ?
C33 Ca3 O15 Ca1 36.1(2) 1_664 . . 1_554 ?
Ca4 Ca3 O15 Ca1 -15.6(4) 1_544 . . 1_554 ?
O26 Ca4 O18 C66 53.0(19) . . . . ?
O25 Ca4 O18 C66 -36.2(9) . . . . ?
O9 Ca4 O18 C66 49.6(8) 1_675 . . . ?
O6 Ca4 O18 C66 122.4(8) 1_676 . . . ?
O5 Ca4 O18 C66 167.1(8) 1_676 . . . ?
C25 Ca4 O18 C66 144.6(8) 1_676 . . . ?
Ca3 Ca4 O18 C66 85.9(8) 1_566 . . . ?
O26 Ca4 O18 Ca3 -32.9(17) . . . 1_566 ?
O25 Ca4 O18 Ca3 -122.0(4) . . . 1_566 ?
O9 Ca4 O18 Ca3 -36.2(2) 1_675 . . 1_566 ?
O6 Ca4 O18 Ca3 36.52(19) 1_676 . . 1_566 ?
O5 Ca4 O18 Ca3 81.3(2) 1_676 . . 1_566 ?
C25 Ca4 O18 Ca3 58.8(2) 1_676 . . 1_566 ?
O6 Ca3 O19 C69 47.5(10) 1_665 . . . ?
O15 Ca3 O19 C69 -149.0(10) . . . . ?
O20 Ca3 O19 C69 128.8(10) . . . . ?
O9 Ca3 O19 C69 -25.0(10) 1_664 . . . ?
O17 Ca3 O19 C69 -112.6(10) 1_544 . . . ?
O18 Ca3 O19 C69 26.3(13) 1_544 . . . ?
O8 Ca3 O19 C69 -76.4(10) 1_664 . . . ?
C66 Ca3 O19 C69 -71.5(17) 1_544 . . . ?
C33 Ca3 O19 C69 -50.4(10) 1_664 . . . ?
Ca4 Ca3 O19 C69 12.8(10) 1_544 . . . ?
Ca1 Ca3 O19 C69 -111.1(9) 1_554 . . . ?
O6 Ca3 O20 C70 -40.8(9) 1_665 . . . ?
O19 Ca3 O20 C70 -123.4(9) . . . . ?
O15 Ca3 O20 C70 155.1(9) . . . . ?
O9 Ca3 O20 C70 -8.7(11) 1_664 . . . ?
O17 Ca3 O20 C70 84.5(9) 1_544 . . . ?
O18 Ca3 O20 C70 34.1(9) 1_544 . . . ?
O8 Ca3 O20 C70 140.7(9) 1_664 . . . ?
C66 Ca3 O20 C70 60.0(9) 1_544 . . . ?
C33 Ca3 O20 C70 51(2) 1_664 . . . ?
Ca4 Ca3 O20 C70 -3.0(9) 1_544 . . . ?
Ca1 Ca3 O20 C70 123.7(9) 1_554 . . . ?
C6 C1 C2 C3 -3.6(9) . . . . ?
C10 C1 C2 C3 169.2(6) . . . . ?
C6 C1 C2 C8 177.2(6) . . . . ?
C10 C1 C2 C8 -10.1(9) . . . . ?
C1 C2 C3 C4 -2.2(9) . . . . ?
C8 C2 C3 C4 177.0(6) . . . . ?
C1 C2 C3 C18 179.2(6) . . . . ?
C8 C2 C3 C18 -1.6(9) . . . . ?
C2 C3 C4 C5 2.6(9) . . . . ?
C18 C3 C4 C5 -178.8(6) . . . . ?
C2 C3 C4 C9 -173.1(6) . . . . ?
C18 C3 C4 C9 5.5(9) . . . . ?
C3 C4 C5 C6 2.9(9) . . . . ?
C9 C4 C5 C6 178.7(6) . . . . ?
C3 C4 C5 C26 -175.8(6) . . . . ?
C9 C4 C5 C26 0.0(9) . . . . ?
C4 C5 C6 C1 -8.7(9) . . . . ?
C26 C5 C6 C1 170.0(6) . . . . ?
C4 C5 C6 C7 170.3(6) . . . . ?
C26 C5 C6 C7 -11.0(9) . . . . ?
C2 C1 C6 C5 9.2(9) . . . . ?
C10 C1 C6 C5 -163.6(6) . . . . ?
C2 C1 C6 C7 -169.8(6) . . . . ?
C10 C1 C6 C7 17.4(9) . . . . ?
C11 O1 C10 C1 -164.7(6) . . . . ?
C2 C1 C10 O1 92.9(8) . . . . ?
C6 C1 C10 O1 -94.4(8) . . . . ?
C10 O1 C11 C12 -172.5(8) . . . . ?
C10 O1 C11 C16 2.0(11) . . . . ?
O1 C11 C12 C13 -178.8(9) . . . . ?
C16 C11 C12 C13 6.3(15) . . . . ?
C11 C12 C13 C14 -5.4(16) . . . . ?
C12 C13 C14 C15 2.9(14) . . . . ?
C12 C13 C14 C17 -177.8(9) . . . . ?
C13 C14 C15 C16 -1.5(13) . . . . ?
C17 C14 C15 C16 179.2(9) . . . . ?
C14 C15 C16 C11 2.4(14) . . . . ?
C12 C11 C16 C15 -4.8(14) . . . . ?
O1 C11 C16 C15 -179.1(8) . . . . ?
Ca2 O2 C17 O3 -48(2) . . . . ?
Ca2 O2 C17 C14 139.8(10) . . . . ?
Ca1 O3 C17 O2 15.2(16) . . . . ?
Ca1 O3 C17 C14 -172.2(6) . . . . ?
C15 C14 C17 O2 164.1(10) . . . . ?
C13 C14 C17 O2 -15.2(15) . . . . ?
C15 C14 C17 O3 -8.8(14) . . . . ?
C13 C14 C17 O3 171.9(9) . . . . ?
C19 O4 C18 C3 -169.2(6) . . . . ?
C4 C3 C18 O4 -84.8(7) . . . . ?
C2 C3 C18 O4 93.8(7) . . . . ?
C18 O4 C19 C24 -2.6(11) . . . . ?
C18 O4 C19 C20 175.7(7) . . . . ?
C24 C19 C20 C21 4.3(15) . . . . ?
O4 C19 C20 C21 -174.1(9) . . . . ?
C19 C20 C21 C22 -1.6(17) . . . . ?
C20 C21 C22 C23 -1.4(15) . . . . ?
C20 C21 C22 C25 -177.2(10) . . . . ?
C21 C22 C23 C24 1.9(14) . . . . ?
C25 C22 C23 C24 177.9(8) . . . . ?
O4 C19 C24 C23 174.5(8) . . . . ?
C20 C19 C24 C23 -3.8(13) . . . . ?
C22 C23 C24 C19 0.8(14) . . . . ?
Ca3 O6 C25 O5 116.2(14) 1_445 . . . ?
Ca4 O6 C25 O5 1.3(10) 1_434 . . . ?
Ca3 O6 C25 C22 -71.7(17) 1_445 . . . ?
Ca4 O6 C25 C22 173.4(8) 1_434 . . . ?
Ca3 O6 C25 Ca4 114.9(14) 1_445 . . 1_434 ?
Ca4 O5 C25 O6 -1.3(9) 1_434 . . . ?
Ca4 O5 C25 C22 -173.7(8) 1_434 . . . ?
C21 C22 C25 O6 179.2(9) . . . . ?
C23 C22 C25 O6 3.6(14) . . . . ?
C21 C22 C25 O5 -8.3(15) . . . . ?
C23 C22 C25 O5 176.0(9) . . . . ?
C21 C22 C25 Ca4 -95(6) . . . 1_434 ?
C23 C22 C25 Ca4 89(6) . . . 1_434 ?
C27 O7 C26 C5 177.2(6) . . . . ?
C6 C5 C26 O7 105.4(7) . . . . ?
C4 C5 C26 O7 -75.9(8) . . . . ?
C26 O7 C27 C32 -175.5(7) . . . . ?
C26 O7 C27 C28 -0.1(11) . . . . ?
C32 C27 C28 C29 -8.6(13) . . . . ?
O7 C27 C28 C29 176.1(7) . . . . ?
C27 C28 C29 C30 5.1(13) . . . . ?
C28 C29 C30 C31 -1.1(12) . . . . ?
C28 C29 C30 C33 178.0(7) . . . . ?
C29 C30 C31 C32 0.6(12) . . . . ?
C33 C30 C31 C32 -178.5(7) . . . . ?
O7 C27 C32 C31 -175.9(7) . . . . ?
C28 C27 C32 C31 8.4(12) . . . . ?
C30 C31 C32 C27 -4.3(12) . . . . ?
Ca1 O8 C33 O9 -86.3(10) 1_445 . . . ?
Ca3 O8 C33 O9 3.1(7) 1_446 . . . ?
Ca1 O8 C33 C30 96.1(8) 1_445 . . . ?
Ca3 O8 C33 C30 -174.5(5) 1_446 . . . ?
Ca1 O8 C33 Ca3 -89.4(7) 1_445 . . 1_446 ?
Ca4 O9 C33 O8 110.0(12) 1_435 . . . ?
Ca3 O9 C33 O8 -3.4(7) 1_446 . . . ?
Ca4 O9 C33 C30 -72.5(13) 1_435 . . . ?
Ca3 O9 C33 C30 174.1(5) 1_446 . . . ?
Ca4 O9 C33 Ca3 113.4(11) 1_435 . . 1_446 ?
C31 C30 C33 O8 0.3(11) . . . . ?
C29 C30 C33 O8 -178.8(7) . . . . ?
C31 C30 C33 O9 -177.4(7) . . . . ?
C29 C30 C33 O9 3.5(11) . . . . ?
C31 C30 C33 Ca3 -115(6) . . . 1_446 ?
C29 C30 C33 Ca3 66(6) . . . 1_446 ?
C39 C34 C35 C36 -5.1(9) . . . . ?
C43 C34 C35 C36 172.7(6) . . . . ?
C39 C34 C35 C40 175.5(6) . . . . ?
C43 C34 C35 C40 -6.7(9) . . . . ?
C34 C35 C36 C37 3.4(9) . . . . ?
C40 C35 C36 C37 -177.2(6) . . . . ?
C34 C35 C36 C51 178.6(6) . . . . ?
C40 C35 C36 C51 -2.0(9) . . . . ?
C35 C36 C37 C38 -0.3(9) . . . . ?
C51 C36 C37 C38 -175.4(6) . . . . ?
C35 C36 C37 C41 -177.9(6) . . . . ?
C51 C36 C37 C41 7.0(9) . . . . ?
C36 C37 C38 C39 -1.1(9) . . . . ?
C41 C37 C38 C39 176.3(6) . . . . ?
C36 C37 C38 C59 -178.7(5) . . . . ?
C41 C37 C38 C59 -1.3(9) . . . . ?
C35 C34 C39 C38 3.6(9) . . . . ?
C43 C34 C39 C38 -174.2(6) . . . . ?
C35 C34 C39 C42 -177.5(6) . . . . ?
C43 C34 C39 C42 4.6(9) . . . . ?
C37 C38 C39 C34 -0.5(9) . . . . ?
C59 C38 C39 C34 177.1(6) . . . . ?
C37 C38 C39 C42 -179.4(6) . . . . ?
C59 C38 C39 C42 -1.8(9) . . . . ?
C44 O10 C43 C34 172.5(6) . . . . ?
C35 C34 C43 O10 96.1(7) . . . . ?
C39 C34 C43 O10 -86.0(7) . . . . ?
C43 O10 C44 C45 -1.6(11) . . . . ?
C43 O10 C44 C49 175.8(6) . . . . ?
O10 C44 C45 C46 -179.5(7) . . . . ?
C49 C44 C45 C46 3.2(12) . . . . ?
C44 C45 C46 C47 -2.9(12) . . . . ?
C45 C46 C47 C48 1.3(11) . . . . ?
C45 C46 C47 C50 -179.7(7) . . . . ?
C46 C47 C48 C49 -0.1(11) . . . . ?
C50 C47 C48 C49 -179.2(7) . . . . ?
C47 C48 C49 C44 0.5(12) . . . . ?
C45 C44 C49 C48 -2.1(12) . . . . ?
O10 C44 C49 C48 -179.6(7) . . . . ?
Ca2 O11 C50 O12 -2.5(14) . . . . ?
Ca2 O11 C50 C47 179.2(5) . . . . ?
Ca1 O12 C50 O11 -2.7(18) . . . . ?
Ca1 O12 C50 C47 175.6(7) . . . . ?
C46 C47 C50 O11 3.2(11) . . . . ?
C48 C47 C50 O11 -177.8(7) . . . . ?
C46 C47 C50 O12 -175.2(7) . . . . ?
C48 C47 C50 O12 3.8(11) . . . . ?
C52 O13 C51 C36 -170.0(6) . . . . ?
C37 C36 C51 O13 100.3(7) . . . . ?
C35 C36 C51 O13 -74.8(8) . . . . ?
C51 O13 C52 C57 -1.9(10) . . . . ?
C51 O13 C52 C53 178.2(6) . . . . ?
O13 C52 C53 C54 -178.7(7) . . . . ?
C57 C52 C53 C54 1.3(11) . . . . ?
C52 C53 C54 C55 -0.8(11) . . . . ?
C53 C54 C55 C56 1.3(11) . . . . ?
C53 C54 C55 C58 178.5(7) . . . . ?
C54 C55 C56 C57 -2.4(11) . . . . ?
C58 C55 C56 C57 -179.5(7) . . . . ?
O13 C52 C57 C56 177.7(7) . . . . ?
C53 C52 C57 C56 -2.3(12) . . . . ?
C55 C56 C57 C52 3.0(12) . . . . ?
Ca2 O14 C58 O15 128.8(8) 1_554 . . . ?
Ca1 O14 C58 O15 -4.4(7) 1_554 . . . ?
Ca2 O14 C58 C55 -49.0(12) 1_554 . . . ?
Ca1 O14 C58 C55 177.8(6) 1_554 . . . ?
Ca2 O14 C58 Ca1 133.2(9) 1_554 . . 1_554 ?
Ca3 O15 C58 O14 115.0(9) . . . . ?
Ca1 O15 C58 O14 4.7(7) 1_554 . . . ?
Ca3 O15 C58 C55 -67.1(11) . . . . ?
Ca1 O15 C58 C55 -177.4(5) 1_554 . . . ?
Ca3 O15 C58 Ca1 110.3(9) . . . 1_554 ?
C56 C55 C58 O14 -11.5(11) . . . . ?
C54 C55 C58 O14 171.5(6) . . . . ?
C56 C55 C58 O15 170.6(6) . . . . ?
C54 C55 C58 O15 -6.5(10) . . . . ?
C56 C55 C58 Ca1 149(5) . . . 1_554 ?
C54 C55 C58 Ca1 -28(5) . . . 1_554 ?
C60 O16 C59 C38 158.7(7) . . . . ?
C37 C38 C59 O16 87.7(7) . . . . ?
C39 C38 C59 O16 -89.9(8) . . . . ?
C59 O16 C60 C61 177.1(7) . . . . ?
C59 O16 C60 C65 1.1(12) . . . . ?
O16 C60 C61 C62 177.7(8) . . . . ?
C65 C60 C61 C62 -6.1(14) . . . . ?
C60 C61 C62 C63 4.1(13) . . . . ?
C61 C62 C63 C64 0.3(13) . . . . ?
C61 C62 C63 C66 178.0(8) . . . . ?
C62 C63 C64 C65 -2.5(13) . . . . ?
C66 C63 C64 C65 179.8(8) . . . . ?
O16 C60 C65 C64 179.5(8) . . . . ?
C61 C60 C65 C64 3.7(14) . . . . ?
C63 C64 C65 C60 0.5(14) . . . . ?
Ca1 O17 C66 O18 115.6(14) 1_565 . . . ?
Ca3 O17 C66 O18 -8.2(8) 1_566 . . . ?
Ca1 O17 C66 C63 -66.1(16) 1_565 . . . ?
Ca3 O17 C66 C63 170.2(6) 1_566 . . . ?
Ca1 O17 C66 Ca3 123.7(14) 1_565 . . 1_566 ?
Ca4 O18 C66 O17 -78.1(11) . . . . ?
Ca3 O18 C66 O17 7.6(8) 1_566 . . . ?
Ca4 O18 C66 C63 103.5(8) . . . . ?
Ca3 O18 C66 C63 -170.8(6) 1_566 . . . ?
Ca4 O18 C66 Ca3 -85.7(7) . . . 1_566 ?
C64 C63 C66 O17 176.4(8) . . . . ?
C62 C63 C66 O17 -1.3(12) . . . . ?
C64 C63 C66 O18 -5.2(12) . . . . ?
C62 C63 C66 O18 177.1(8) . . . . ?
C64 C63 C66 Ca3 -117(3) . . . 1_566 ?
C62 C63 C66 Ca3 66(4) . . . 1_566 ?
Ca3 O19 C69 N1 173.6(10) . . . . ?
C67 N1 C69 O19 -2(2) . . . . ?
C68 N1 C69 O19 -172.1(16) . . . . ?
C72 N2 C70 O20 -15(3) . . . . ?
C71 N2 C70 O20 -178(2) . . . . ?
Ca3 O20 C70 N2 155.6(13) . . . . ?

_diffrn_measured_fraction_theta_max 0.988
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.988
_refine_diff_density_max         0.893
_refine_diff_density_min         -0.877
_refine_diff_density_rms         0.112

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.005 -0.030 0.470 1781 363 ' '
_platon_squeeze_details          ?
####################################################################### 
# 
# 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_Sr-TCMTB
_database_code_depnum_ccdc_archive 'CCDC 1499885'
_audit_update_record             
;
2016-10-03 deposited with the CCDC.
2016-10-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
;
 ?
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C92 H114 N6 O28 Sr4'
_chemical_formula_sum            'C92 H114 N6 O28 Sr4'
_chemical_formula_weight         2102.37

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'
Sr Sr -1.5307 3.2498 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           triclinic
_symmetry_space_group_name_H-M   'p -1'
_symmetry_space_group_name_Hall  '-p 1'

loop_
_symmetry_equiv_pos_as_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   16.331(6)
_cell_length_b                   19.681(5)
_cell_length_c                   21.132(4)
_cell_angle_alpha                59.930(17)
_cell_angle_beta                 71.32(2)
_cell_angle_gamma                83.87(2)
_cell_volume                     5556(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    8618
_cell_measurement_theta_min      2.3
_cell_measurement_theta_max      29.0

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.20
_exptl_crystal_size_min          0.20
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.257
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             2168
_exptl_absorpt_coefficient_mu    1.978
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.6931
_exptl_absorpt_correction_T_max  0.6931
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'

_exptl_special_details           
;
 ?
;

_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71075
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  'Rigaku Saturn724+'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 28.5714
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            42000
_diffrn_reflns_av_R_equivalents  0.0849
_diffrn_reflns_av_sigmaI/netI    0.1432
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       19
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.34
_diffrn_reflns_theta_max         25.00
_reflns_number_total             19412
_reflns_number_gt                11580
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       'CrystalClear-SM Expert 2.0 r4 (Rigaku, 2009)'
_computing_cell_refinement       'CrystalClear-SM Expert 2.0 r4'
_computing_data_reduction        'CrystalClear-SM Expert 2.0 r4'
_computing_structure_solution    'SHELXS86 (Sheldrick, 1985)'
_computing_structure_refinement  'SHELXL97 (Sheldrick, 2008)'
_computing_molecular_graphics    'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_publication_material  'CrystalStructure 4.0'

_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)+(0.0890P)²+22.4524P] 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         19412
_refine_ls_number_parameters     1175
_refine_ls_number_restraints     45
_refine_ls_R_factor_all          0.1618
_refine_ls_R_factor_gt           0.1064
_refine_ls_wR_factor_ref         0.2687
_refine_ls_wR_factor_gt          0.2324
_refine_ls_goodness_of_fit_ref   1.042
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.032
_refine_ls_shift/su_mean         0.001

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
Sr1 Sr 0.29483(6) 1.29570(5) -0.60352(5) 0.0444(3) Uani 1 1 d . . .
Sr2 Sr 0.11360(6) 0.43150(5) 0.32725(5) 0.0395(2) Uani 1 1 d . . .
Sr3 Sr -0.07061(6) 0.30582(5) 0.35215(5) 0.0426(2) Uani 1 1 d . . .
Sr4 Sr -0.30252(7) 0.36165(6) 0.34482(6) 0.0555(3) Uani 1 1 d . . .
O1 O 0.4108(4) 1.1277(4) -0.1794(3) 0.0514(17) Uani 1 1 d . . .
O2 O 0.4109(5) 1.2596(5) -0.5252(4) 0.067(2) Uani 1 1 d . . .
O3 O 0.2764(5) 1.2767(5) -0.4711(4) 0.067(2) Uani 1 1 d . . .
O4 O 0.3426(4) 0.8076(3) 0.1665(3) 0.0459(16) Uani 1 1 d . . .
O5 O 0.2469(4) 0.4403(3) 0.3584(4) 0.0438(16) Uani 1 1 d . . .
O6 O 0.3891(5) 0.4355(4) 0.3119(5) 0.063(2) Uani 1 1 d . . .
O7 O 0.2759(4) 1.1255(4) 0.1304(4) 0.0549(18) Uani 1 1 d . . .
O8 O 0.0933(4) 1.3279(4) 0.2907(4) 0.0450(16) Uani 1 1 d . . .
O9 O 0.2302(5) 1.3407(4) 0.2868(3) 0.0494(17) Uani 1 1 d . . .
O10 O -0.1435(4) 0.8073(3) 0.1245(4) 0.0474(17) Uani 1 1 d . . .
O11 O -0.0230(4) 0.4557(3) 0.2905(4) 0.0446(16) Uani 1 1 d . . .
O12 O -0.1634(4) 0.4328(4) 0.3178(4) 0.0525(18) Uani 1 1 d . . .
O13 O -0.1124(5) 1.1689(4) 0.0458(4) 0.0583(19) Uani 1 1 d . . .
O14 O -0.1855(5) 1.2929(5) 0.2874(4) 0.067(2) Uani 1 1 d . . .
O15 O -0.0497(6) 1.3412(4) 0.2130(4) 0.067(2) Uani 1 1 d . . .
O16 O -0.0707(4) 1.0697(4) -0.2012(4) 0.0584(19) Uani 1 1 d . . .
O17 O 0.1274(4) 1.2967(4) -0.5527(4) 0.0462(16) Uani 1 1 d . . .
O18 O -0.0077(5) 1.3156(4) -0.5575(3) 0.0485(17) Uani 1 1 d . . .
O19 O 0.2681(7) 1.1486(7) -0.5355(7) 0.134(4) Uani 1 1 d DU . .
O20 O 0.1763(5) 0.5333(5) 0.1899(4) 0.070(2) Uani 1 1 d . . .
O21 O 0.0443(5) 0.5131(4) 0.3878(4) 0.064(2) Uani 1 1 d U . .
O22 O -0.0436(7) 0.1657(5) 0.3921(6) 0.096(3) Uani 1 1 d . . .
O23 O -0.2811(6) 0.4678(6) 0.2087(5) 0.096(3) Uani 1 1 d . . .
O24 O -0.3493(6) 0.4381(6) 0.4167(5) 0.090(3) Uani 1 1 d U . .
O25 O 0.4254(7) 1.2679(6) -0.6907(6) 0.112(3) Uani 1 1 d . . .
O26 O -0.2194(5) 0.2645(4) 0.4518(4) 0.062(2) Uani 1 1 d . . .
O27 O -0.3514(8) 0.2280(6) 0.4746(6) 0.115(3) Uani 1 1 d U . .
O28 O -0.4649(5) 0.3773(7) 0.3628(6) 0.105(4) Uani 1 1 d . . .
N1 N 0.2807(19) 1.0195(16) -0.4328(16) 0.257(11) Uani 1 1 d DU . .
N2 N 0.1934(9) 0.5547(8) 0.0728(7) 0.101(4) Uani 1 1 d . . .
N3 N -0.0491(9) 0.5970(8) 0.3931(7) 0.096(3) Uani 1 1 d U . .
N4 N 0.0175(12) 0.0709(7) 0.3675(8) 0.135(6) Uani 1 1 d . . .
N5 N -0.2187(11) 0.5642(9) 0.0962(8) 0.122(5) Uani 1 1 d U . .
N6 N -0.3781(8) 0.5066(8) 0.4770(8) 0.102(4) Uani 1 1 d . . .
C1 C 0.3657(5) 1.0521(5) -0.0397(5) 0.038(2) Uani 1 1 d . . .
C2 C 0.3882(6) 0.9731(5) -0.0049(5) 0.038(2) Uani 1 1 d . . .
C3 C 0.3984(6) 0.9394(5) 0.0678(5) 0.039(2) Uani 1 1 d . . .
C4 C 0.3882(6) 0.9808(5) 0.1066(5) 0.041(2) Uani 1 1 d . . .
C5 C 0.3717(6) 1.0624(5) 0.0693(5) 0.041(2) Uani 1 1 d . . .
C6 C 0.3625(6) 1.0980(5) -0.0044(5) 0.038(2) Uani 1 1 d . . .
C7 C 0.3986(7) 0.9263(6) -0.0476(6) 0.052(3) Uani 1 1 d . . .
H7A H 0.4145 0.8729 -0.0165 0.078 Uiso 1 1 calc R . .
H7B H 0.4442 0.9527 -0.0972 0.078 Uiso 1 1 calc R . .
H7C H 0.3438 0.9235 -0.0561 0.078 Uiso 1 1 calc R . .
C8 C 0.3890(7) 0.9409(6) 0.1903(5) 0.052(3) Uani 1 1 d . . .
H8A H 0.3810 0.9801 0.2071 0.079 Uiso 1 1 calc R . .
H8B H 0.4446 0.9176 0.1937 0.079 Uiso 1 1 calc R . .
H8C H 0.3419 0.8996 0.2235 0.079 Uiso 1 1 calc R . .
C9 C 0.3473(7) 1.1846(6) -0.0450(6) 0.063(3) Uani 1 1 d . . .
H9A H 0.3475 1.2071 -0.0129 0.095 Uiso 1 1 calc R . .
H9B H 0.2912 1.1913 -0.0544 0.095 Uiso 1 1 calc R . .
H9C H 0.3934 1.2116 -0.0943 0.095 Uiso 1 1 calc R . .
C10 C 0.3358(6) 1.0888(6) -0.1104(5) 0.049(2) Uani 1 1 d . . .
H10A H 0.3079 1.0476 -0.1119 0.059 Uiso 1 1 calc R . .
H10B H 0.2928 1.1277 -0.1083 0.059 Uiso 1 1 calc R . .
C11 C 0.3934(6) 1.1614(6) -0.2487(5) 0.046(2) Uani 1 1 d . . .
C12 C 0.4645(7) 1.1861(6) -0.3149(6) 0.061(3) Uani 1 1 d . . .
H12 H 0.5215 1.1813 -0.3113 0.073 Uiso 1 1 calc R . .
C13 C 0.4521(8) 1.2178(6) -0.3865(6) 0.061(3) Uani 1 1 d . . .
H13 H 0.5007 1.2335 -0.4315 0.074 Uiso 1 1 calc R . .
C14 C 0.3686(7) 1.2262(6) -0.3922(6) 0.050(3) Uani 1 1 d . . .
C15 C 0.2980(7) 1.2014(6) -0.3263(5) 0.050(3) Uani 1 1 d . . .
H15 H 0.2408 1.2054 -0.3297 0.059 Uiso 1 1 calc R . .
C16 C 0.3110(6) 1.1707(6) -0.2553(6) 0.053(3) Uani 1 1 d . . .
H16 H 0.2624 1.1558 -0.2105 0.064 Uiso 1 1 calc R . .
C17 C 0.3523(7) 1.2569(6) -0.4679(6) 0.055(3) Uani 1 1 d . . .
C18 C 0.4228(7) 0.8536(5) 0.1062(6) 0.051(3) Uani 1 1 d . . .
H18A H 0.4437 0.8353 0.0682 0.062 Uiso 1 1 calc R . .
H18B H 0.4690 0.8483 0.1291 0.062 Uiso 1 1 calc R . .
C19 C 0.3466(6) 0.7255(5) 0.2032(5) 0.045(2) Uani 1 1 d . . .
C20 C 0.2668(6) 0.6859(6) 0.2581(5) 0.048(2) Uani 1 1 d . . .
H20 H 0.2188 0.7147 0.2684 0.058 Uiso 1 1 calc R . .
C21 C 0.2597(6) 0.6031(5) 0.2973(5) 0.042(2) Uani 1 1 d . . .
H21 H 0.2064 0.5752 0.3340 0.050 Uiso 1 1 calc R . .
C22 C 0.4080(7) 0.6032(5) 0.2283(6) 0.054(3) Uani 1 1 d . . .
H22 H 0.4559 0.5749 0.2167 0.064 Uiso 1 1 calc R . .
C23 C 0.3328(6) 0.5623(5) 0.2815(6) 0.047(2) Uani 1 1 d . . .
C24 C 0.4177(7) 0.6845(6) 0.1901(7) 0.065(3) Uani 1 1 d . . .
H24 H 0.4722 0.7114 0.1557 0.078 Uiso 1 1 calc R . .
C25 C 0.3240(7) 0.4739(6) 0.3204(5) 0.049(3) Uani 1 1 d . . .
C26 C 0.3657(6) 1.1099(6) 0.1080(6) 0.053(3) Uani 1 1 d . . .
H26A H 0.3859 1.0802 0.1537 0.063 Uiso 1 1 calc R . .
H26B H 0.4019 1.1599 0.0722 0.063 Uiso 1 1 calc R . .
C27 C 0.2540(7) 1.1710(6) 0.1649(5) 0.050(3) Uani 1 1 d . . .
C28 C 0.1682(6) 1.1973(6) 0.1758(5) 0.046(2) Uani 1 1 d . . .
H28 H 0.1282 1.1835 0.1592 0.055 Uiso 1 1 calc R . .
C29 C 0.1443(7) 1.2420(6) 0.2103(6) 0.052(3) Uani 1 1 d . . .
H29 H 0.0870 1.2590 0.2180 0.062 Uiso 1 1 calc R . .
C30 C 0.2016(7) 1.2637(5) 0.2346(5) 0.043(2) Uani 1 1 d . . .
C31 C 0.2847(6) 1.2387(6) 0.2239(6) 0.052(3) Uani 1 1 d . . .
H31 H 0.3231 1.2522 0.2421 0.062 Uiso 1 1 calc R . .
C32 C 0.3146(8) 1.1937(6) 0.1865(6) 0.061(3) Uani 1 1 d . . .
H32 H 0.3729 1.1796 0.1765 0.073 Uiso 1 1 calc R . .
C33 C 0.1731(8) 1.3129(6) 0.2736(5) 0.050(3) Uani 1 1 d . . .
C34 C -0.1042(6) 0.9430(5) 0.0364(5) 0.037(2) Uani 1 1 d . . .
C35 C -0.1252(6) 0.9952(5) 0.0670(5) 0.044(2) Uani 1 1 d . . .
C36 C -0.1559(6) 1.0670(5) 0.0277(5) 0.041(2) Uani 1 1 d . . .
C37 C -0.1601(6) 1.0945(5) -0.0460(5) 0.042(2) Uani 1 1 d . . .
C38 C -0.1497(6) 1.0415(5) -0.0738(5) 0.042(2) Uani 1 1 d . . .
C39 C -0.1227(5) 0.9653(5) -0.0331(5) 0.035(2) Uani 1 1 d . . .
C40 C -0.1106(7) 0.9689(6) 0.1447(5) 0.052(3) Uani 1 1 d . . .
H40A H -0.0886 0.9162 0.1640 0.077 Uiso 1 1 calc R . .
H40B H -0.1655 0.9678 0.1820 0.077 Uiso 1 1 calc R . .
H40C H -0.0684 1.0061 0.1374 0.077 Uiso 1 1 calc R . .
C41 C -0.1789(7) 1.1802(5) -0.0962(6) 0.052(3) Uani 1 1 d . . .
H41A H -0.1790 1.1881 -0.1458 0.078 Uiso 1 1 calc R . .
H41B H -0.1340 1.2159 -0.1048 0.078 Uiso 1 1 calc R . .
H41C H -0.2356 1.1913 -0.0700 0.078 Uiso 1 1 calc R . .
C42 C -0.1114(8) 0.9084(5) -0.0633(6) 0.058(3) Uani 1 1 d . . .
H42A H -0.0925 0.8587 -0.0280 0.086 Uiso 1 1 calc R . .
H42B H -0.0677 0.9310 -0.1142 0.086 Uiso 1 1 calc R . .
H42C H -0.1666 0.8986 -0.0673 0.086 Uiso 1 1 calc R . .
C43 C -0.0693(6) 0.8644(5) 0.0765(5) 0.048(2) Uani 1 1 d . . .
H43A H -0.0298 0.8508 0.0384 0.058 Uiso 1 1 calc R . .
H43B H -0.0368 0.8652 0.1085 0.058 Uiso 1 1 calc R . .
C44 C -0.1257(7) 0.7287(5) 0.1617(5) 0.047(2) Uani 1 1 d . . .
C45 C -0.1997(7) 0.6755(5) 0.2107(6) 0.060(3) Uani 1 1 d . . .
H45 H -0.2561 0.6943 0.2173 0.072 Uiso 1 1 calc R . .
C46 C -0.1883(6) 0.5968(6) 0.2483(6) 0.053(3) Uani 1 1 d . . .
H46 H -0.2380 0.5609 0.2787 0.064 Uiso 1 1 calc R . .
C47 C -0.1061(6) 0.5671(5) 0.2435(5) 0.040(2) Uani 1 1 d . . .
C48 C -0.0347(6) 0.6180(6) 0.1969(6) 0.048(2) Uani 1 1 d . . .
H48 H 0.0214 0.5984 0.1920 0.058 Uiso 1 1 calc R . .
C49 C -0.0441(6) 0.7004(6) 0.1556(6) 0.052(3) Uani 1 1 d . . .
H49 H 0.0057 0.7358 0.1238 0.062 Uiso 1 1 calc R . .
C50 C -0.0963(7) 0.4805(5) 0.2878(5) 0.046(2) Uani 1 1 d . . .
C51 C -0.1875(6) 1.1190(6) 0.0639(5) 0.047(2) Uani 1 1 d . . .
H51A H -0.2325 1.1524 0.0430 0.056 Uiso 1 1 calc R . .
H51B H -0.2131 1.0860 0.1203 0.056 Uiso 1 1 calc R . .
C52 C -0.1211(7) 1.2052(6) 0.0900(5) 0.053(3) Uani 1 1 d . . .
C53 C -0.1961(8) 1.1970(6) 0.1487(6) 0.065(3) Uani 1 1 d . . .
H53 H -0.2465 1.1682 0.1595 0.077 Uiso 1 1 calc R . .
C54 C -0.1948(7) 1.2328(6) 0.1915(6) 0.059(3) Uani 1 1 d . . .
H54 H -0.2456 1.2285 0.2314 0.070 Uiso 1 1 calc R . .
C56 C -0.0481(7) 1.2830(6) 0.1157(6) 0.057(3) Uani 1 1 d . . .
H56 H 0.0016 1.3137 0.1035 0.068 Uiso 1 1 calc R . .
C55 C -0.1221(7) 1.2737(6) 0.1772(5) 0.054(3) Uani 1 1 d . . .
C58 C -0.1215(9) 1.3047(6) 0.2306(7) 0.061(3) Uani 1 1 d . . .
C57 C -0.0473(7) 1.2475(6) 0.0725(6) 0.055(3) Uani 1 1 d . . .
H57 H 0.0030 1.2523 0.0320 0.066 Uiso 1 1 calc R . .
C59 C -0.1572(6) 1.0666(6) -0.1525(5) 0.045(2) Uani 1 1 d . . .
H59A H -0.1956 1.0282 -0.1486 0.054 Uiso 1 1 calc R . .
H59B H -0.1813 1.1189 -0.1736 0.054 Uiso 1 1 calc R . .
C60 C -0.0496(7) 1.1190(6) -0.2798(5) 0.047(2) Uani 1 1 d . . .
C61 C 0.0405(7) 1.1291(6) -0.3181(5) 0.053(3) Uani 1 1 d . . .
H61 H 0.0798 1.1015 -0.2902 0.064 Uiso 1 1 calc R . .
C62 C 0.0708(7) 1.1791(6) -0.3965(5) 0.051(3) Uani 1 1 d . . .
H62 H 0.1313 1.1860 -0.4226 0.061 Uiso 1 1 calc R . .
C63 C 0.0119(6) 1.2204(5) -0.4382(5) 0.039(2) Uani 1 1 d . . .
C64 C -0.0756(6) 1.2061(5) -0.3987(5) 0.040(2) Uani 1 1 d . . .
H64 H -0.1149 1.2322 -0.4271 0.048 Uiso 1 1 calc R . .
C65 C -0.1100(7) 1.1551(6) -0.3193(5) 0.051(3) Uani 1 1 d . . .
H65 H -0.1707 1.1457 -0.2939 0.061 Uiso 1 1 calc R . .
C66 C 0.0454(7) 1.2811(5) -0.5212(5) 0.042(2) Uani 1 1 d . . .
C67 C 0.315(3) 1.053(2) -0.5740(19) 0.42(3) Uani 1 1 d D . .
H67A H 0.3276 0.9978 -0.5521 0.627 Uiso 1 1 calc R . .
H67B H 0.3684 1.0861 -0.6111 0.627 Uiso 1 1 calc R . .
H67C H 0.2716 1.0634 -0.6000 0.627 Uiso 1 1 calc R . .
C68 C 0.2801(14) 1.0742(9) -0.5087(12) 0.138(6) Uani 1 1 d DU . .
C69 C 0.2662(19) 1.0457(14) -0.3744(16) 0.257(15) Uani 1 1 d DU . .
H69A H 0.2644 0.9999 -0.3244 0.386 Uiso 1 1 calc R . .
H69B H 0.2112 1.0709 -0.3699 0.386 Uiso 1 1 calc R . .
H69C H 0.3137 1.0833 -0.3909 0.386 Uiso 1 1 calc R . .
C70 C 0.315(3) 0.938(2) -0.412(3) 0.59(6) Uani 1 1 d D . .
H70A H 0.3081 0.9079 -0.3568 0.892 Uiso 1 1 calc R . .
H70B H 0.3766 0.9433 -0.4412 0.892 Uiso 1 1 calc R . .
H70C H 0.2825 0.9096 -0.4246 0.892 Uiso 1 1 calc R . .
C71 C -0.1095(8) 0.4631(7) 0.4758(7) 0.074(4) Uani 1 1 d . . .
H71A H -0.0844 0.4120 0.4895 0.111 Uiso 1 1 calc R . .
H71B H -0.1549 0.4673 0.4532 0.111 Uiso 1 1 calc R . .
H71C H -0.1345 0.4678 0.5221 0.111 Uiso 1 1 calc R . .
C72 C -0.0344(11) 0.5330(9) 0.4140(8) 0.088(4) Uani 1 1 d U . .
C73 C 0.0154(8) 0.6634(6) 0.3323(7) 0.067(3) Uani 1 1 d . . .
H73A H -0.0116 0.7134 0.3215 0.101 Uiso 1 1 calc R . .
H73B H 0.0354 0.6595 0.2853 0.101 Uiso 1 1 calc R . .
H73C H 0.0647 0.6612 0.3500 0.101 Uiso 1 1 calc R . .
C74 C -0.1422(9) 0.6179(9) 0.4273(9) 0.105(5) Uani 1 1 d U . .
H74A H -0.1450 0.6752 0.4024 0.157 Uiso 1 1 calc R . .
H74B H -0.1548 0.5962 0.4828 0.157 Uiso 1 1 calc R . .
H74C H -0.1850 0.5953 0.4182 0.157 Uiso 1 1 calc R . .
C75 C 0.2787(10) 0.6386(8) 0.0853(8) 0.108(6) Uani 1 1 d . . .
H75A H 0.2988 0.6630 0.0292 0.162 Uiso 1 1 calc R . .
H75B H 0.3278 0.6178 0.1052 0.162 Uiso 1 1 calc R . .
H75C H 0.2528 0.6779 0.0999 0.162 Uiso 1 1 calc R . .
C76 C 0.2090(9) 0.5694(8) 0.1203(7) 0.076(4) Uani 1 1 d . . .
C77 C 0.2381(13) 0.5961(10) -0.0134(7) 0.134(7) Uani 1 1 d . . .
H77A H 0.2141 0.5738 -0.0366 0.201 Uiso 1 1 calc R . .
H77B H 0.3004 0.5888 -0.0237 0.201 Uiso 1 1 calc R . .
H77C H 0.2286 0.6524 -0.0356 0.201 Uiso 1 1 calc R . .
C78 C 0.1262(10) 0.4891(10) 0.1050(8) 0.112(6) Uani 1 1 d . . .
H78A H 0.1201 0.4839 0.0629 0.167 Uiso 1 1 calc R . .
H78B H 0.0705 0.5011 0.1317 0.167 Uiso 1 1 calc R . .
H78C H 0.1444 0.4396 0.1413 0.167 Uiso 1 1 calc R . .
C79 C 0.0821(12) 0.1084(8) 0.4331(9) 0.117(6) Uani 1 1 d . . .
H79A H 0.0716 0.1456 0.4525 0.175 Uiso 1 1 calc R . .
H79B H 0.1396 0.1211 0.3948 0.175 Uiso 1 1 calc R . .
H79C H 0.0793 0.0548 0.4758 0.175 Uiso 1 1 calc R . .
C80 C 0.0118(14) 0.1145(9) 0.3952(9) 0.116(7) Uani 1 1 d . . .
C81 C 0.0854(13) 0.0123(8) 0.3678(10) 0.142(8) Uani 1 1 d . . .
H81A H 0.0748 -0.0149 0.3427 0.213 Uiso 1 1 calc R . .
H81B H 0.0826 -0.0263 0.4210 0.213 Uiso 1 1 calc R . .
H81C H 0.1430 0.0399 0.3400 0.213 Uiso 1 1 calc R . .
C82 C -0.0489(14) 0.0803(10) 0.3264(12) 0.158(10) Uani 1 1 d . . .
H82A H -0.0391 0.0427 0.3076 0.238 Uiso 1 1 calc R . .
H82B H -0.0424 0.1340 0.2830 0.238 Uiso 1 1 calc R . .
H82C H -0.1076 0.0702 0.3626 0.238 Uiso 1 1 calc R . .
C83 C -0.3519(11) 0.5882(11) 0.1524(12) 0.165(10) Uani 1 1 d . . .
H83A H -0.3989 0.5628 0.2012 0.248 Uiso 1 1 calc R . .
H83B H -0.3731 0.5984 0.1102 0.248 Uiso 1 1 calc R . .
H83C H -0.3318 0.6381 0.1441 0.248 Uiso 1 1 calc R . .
C84 C -0.2770(14) 0.5343(11) 0.1552(10) 0.123(8) Uani 1 1 d . . .
C85 C -0.1321(12) 0.5182(9) 0.0977(9) 0.114(5) Uani 1 1 d U . .
H85A H -0.0877 0.5463 0.0476 0.171 Uiso 1 1 calc R . .
H85B H -0.1441 0.4649 0.1087 0.171 Uiso 1 1 calc R . .
H85C H -0.1115 0.5149 0.1378 0.171 Uiso 1 1 calc R . .
C86 C -0.2065(12) 0.6423(9) 0.0250(8) 0.146(8) Uani 1 1 d . . .
H86A H -0.1497 0.6468 -0.0120 0.219 Uiso 1 1 calc R . .
H86B H -0.2095 0.6842 0.0377 0.219 Uiso 1 1 calc R . .
H86C H -0.2521 0.6472 0.0023 0.219 Uiso 1 1 calc R . .
C87 C -0.3435(11) 0.3755(8) 0.5508(9) 0.104(5) Uani 1 1 d U . .
H87A H -0.3266 0.3299 0.5436 0.156 Uiso 1 1 calc R . .
H87B H -0.3970 0.3614 0.5939 0.156 Uiso 1 1 calc R . .
H87C H -0.2974 0.3918 0.5617 0.156 Uiso 1 1 calc R . .
C88 C -0.3585(9) 0.4440(9) 0.4768(9) 0.087(4) Uani 1 1 d U . .
C89 C -0.3935(10) 0.5779(8) 0.4008(9) 0.103(5) Uani 1 1 d . . .
H89A H -0.4107 0.6231 0.4086 0.154 Uiso 1 1 calc R . .
H89B H -0.4395 0.5620 0.3894 0.154 Uiso 1 1 calc R . .
H89C H -0.3399 0.5925 0.3577 0.154 Uiso 1 1 calc R . .
C90 C -0.3913(11) 0.5263(10) 0.5409(10) 0.124(6) Uani 1 1 d . . .
H90A H -0.4081 0.5806 0.5235 0.185 Uiso 1 1 calc R . .
H90B H -0.3373 0.5206 0.5533 0.185 Uiso 1 1 calc R . .
H90C H -0.4371 0.4903 0.5867 0.185 Uiso 1 1 calc R . .
C91 C -0.2816(10) 0.2170(8) 0.4947(7) 0.086(4) Uani 1 1 d . . .
C92 C -0.2815(11) 0.1490(8) 0.5695(10) 0.146(8) Uani 1 1 d . . .
H92A H -0.3373 0.1185 0.5948 0.219 Uiso 1 1 calc R . .
H92B H -0.2722 0.1676 0.6020 0.219 Uiso 1 1 calc R . .
H92C H -0.2349 0.1157 0.5615 0.219 Uiso 1 1 calc R . .
H25A H 0.4617 1.3010 -0.7340 0.080 Uiso 1 1 d . . .
H25B H 0.4458 1.2216 -0.6835 0.080 Uiso 1 1 d . . .
H28A H -0.503(9) 0.393(7) 0.337(7) 0.09(4) Uiso 1 1 d . . .


_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
Sr1 O19 2.517(12) . ?
Sr1 O25 2.548(10) . ?
Sr1 O3 2.548(7) . ?
Sr1 O9 2.565(6) 1_554 ?
Sr1 O17 2.599(7) . ?
Sr1 O5 2.645(6) 1_564 ?
Sr1 O6 2.711(7) 1_564 ?
Sr1 O2 2.717(7) . ?
Sr1 C17 3.008(11) . ?
Sr1 C25 3.054(10) 1_564 ?
Sr1 Sr2 3.8999(18) 1_564 ?
Sr2 O20 2.489(7) . ?
Sr2 O21 2.498(7) . ?
Sr2 O5 2.513(6) . ?
Sr2 O11 2.514(6) . ?
Sr2 O8 2.598(6) 1_545 ?
Sr2 O17 2.650(6) 1_546 ?
Sr2 O9 2.704(7) 1_545 ?
Sr2 O18 2.714(6) 1_546 ?
Sr2 C33 3.023(10) 1_545 ?
Sr2 C66 3.030(9) 1_546 ?
Sr2 Sr3 3.8361(17) . ?
Sr2 Sr1 3.8999(18) 1_546 ?
Sr3 O22 2.482(8) . ?
Sr3 O18 2.531(6) 1_546 ?
Sr3 O26 2.536(8) . ?
Sr3 O8 2.548(7) 1_545 ?
Sr3 O15 2.570(7) 1_545 ?
Sr3 O11 2.645(6) . ?
Sr3 O12 2.673(6) . ?
Sr3 O14 2.748(8) 1_545 ?
Sr3 C58 2.954(11) 1_545 ?
Sr3 C50 3.037(10) . ?
Sr3 Sr4 3.859(2) . ?
Sr4 O23 2.500(9) . ?
Sr4 O24 2.541(9) . ?
Sr4 O12 2.549(7) . ?
Sr4 O14 2.562(8) 1_545 ?
Sr4 O28 2.564(9) . ?
Sr4 O27 2.626(10) . ?
Sr4 O26 2.773(8) . ?
Sr4 C91 3.115(13) . ?
O1 C11 1.383(10) . ?
O1 C10 1.467(10) . ?
O2 C17 1.260(12) . ?
O3 C17 1.271(12) . ?
O4 C19 1.404(10) . ?
O4 C18 1.479(11) . ?
O5 C25 1.290(12) . ?
O5 Sr1 2.645(6) 1_546 ?
O6 C25 1.255(12) . ?
O6 Sr1 2.711(7) 1_546 ?
O7 C27 1.373(11) . ?
O7 C26 1.440(11) . ?
O8 C33 1.280(12) . ?
O8 Sr3 2.548(7) 1_565 ?
O8 Sr2 2.598(6) 1_565 ?
O9 C33 1.295(11) . ?
O9 Sr1 2.565(6) 1_556 ?
O9 Sr2 2.704(7) 1_565 ?
O10 C44 1.387(11) . ?
O10 C43 1.458(10) . ?
O11 C50 1.252(12) . ?
O12 C50 1.289(11) . ?
O13 C52 1.402(11) . ?
O13 C51 1.482(10) . ?
O14 C58 1.248(14) . ?
O14 Sr4 2.562(8) 1_565 ?
O14 Sr3 2.748(8) 1_565 ?
O15 C58 1.289(13) . ?
O15 Sr3 2.570(7) 1_565 ?
O16 C60 1.380(11) . ?
O16 C59 1.443(11) . ?
O17 C66 1.282(12) . ?
O17 Sr2 2.650(6) 1_564 ?
O18 C66 1.257(11) . ?
O18 Sr3 2.531(6) 1_564 ?
O18 Sr2 2.714(6) 1_564 ?
O19 C68 1.298(9) . ?
O20 C76 1.218(13) . ?
O21 C72 1.328(16) . ?
O22 C80 1.27(2) . ?
O23 C84 1.218(17) . ?
O24 C88 1.292(16) . ?
O25 H25A 0.866(10) . ?
O25 H25B 0.890(11) . ?
O26 C91 1.220(13) . ?
O27 C91 1.300(16) . ?
O28 H28A 0.87(13) . ?
N1 C68 1.42(3) . ?
N1 C69 1.506(10) . ?
N1 C70 1.536(18) . ?
N2 C76 1.274(15) . ?
N2 C78 1.510(17) . ?
N2 C77 1.518(16) . ?
N3 C72 1.134(16) . ?
N3 C73 1.488(15) . ?
N3 C74 1.570(17) . ?
N4 C80 1.242(18) . ?
N4 C81 1.51(2) . ?
N4 C82 1.54(2) . ?
N5 C84 1.20(2) . ?
N5 C86 1.491(18) . ?
N5 C85 1.60(2) . ?
N6 C88 1.240(17) . ?
N6 C90 1.530(18) . ?
N6 C89 1.595(18) . ?
C1 C2 1.413(12) . ?
C1 C6 1.421(12) . ?
C1 C10 1.516(12) . ?
C2 C3 1.396(12) . ?
C2 C7 1.548(12) . ?
C3 C4 1.385(12) . ?
C3 C18 1.536(13) . ?
C4 C5 1.431(12) . ?
C4 C8 1.538(12) . ?
C5 C6 1.404(12) . ?
C5 C26 1.501(13) . ?
C6 C9 1.512(13) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C16 1.380(13) . ?
C11 C12 1.393(13) . ?
C12 C13 1.394(13) . ?
C12 H12 0.9500 . ?
C13 C14 1.392(14) . ?
C13 H13 0.9500 . ?
C14 C15 1.384(13) . ?
C14 C17 1.507(13) . ?
C15 C16 1.390(12) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C24 1.376(14) . ?
C19 C20 1.411(13) . ?
C20 C21 1.408(12) . ?
C20 H20 0.9500 . ?
C21 C23 1.412(13) . ?
C21 H21 0.9500 . ?
C22 C23 1.356(13) . ?
C22 C24 1.384(13) . ?
C22 H22 0.9500 . ?
C23 C25 1.506(13) . ?
C24 H24 0.9500 . ?
C25 Sr1 3.054(10) 1_546 ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C32 1.406(14) . ?
C27 C28 1.429(13) . ?
C28 C29 1.359(13) . ?
C28 H28 0.9500 . ?
C29 C30 1.390(13) . ?
C29 H29 0.9500 . ?
C30 C31 1.381(13) . ?
C30 C33 1.514(13) . ?
C31 C32 1.416(13) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 Sr2 3.023(10) 1_565 ?
C34 C35 1.428(13) . ?
C34 C39 1.433(11) . ?
C34 C43 1.496(12) . ?
C35 C36 1.370(13) . ?
C35 C40 1.548(12) . ?
C36 C37 1.392(12) . ?
C36 C51 1.522(13) . ?
C37 C38 1.405(13) . ?
C37 C41 1.540(12) . ?
C38 C39 1.412(12) . ?
C38 C59 1.522(12) . ?
C39 C42 1.515(12) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C49 1.380(13) . ?
C44 C45 1.418(13) . ?
C45 C46 1.365(12) . ?
C45 H45 0.9500 . ?
C46 C47 1.399(12) . ?
C46 H46 0.9500 . ?
C47 C48 1.363(12) . ?
C47 C50 1.498(12) . ?
C48 C49 1.425(13) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C57 1.380(14) . ?
C52 C53 1.390(14) . ?
C53 C54 1.402(14) . ?
C53 H53 0.9500 . ?
C54 C55 1.372(14) . ?
C54 H54 0.9500 . ?
C56 C57 1.398(13) . ?
C56 C55 1.409(14) . ?
C56 H56 0.9500 . ?
C55 C58 1.529(14) . ?
C58 Sr3 2.954(11) 1_565 ?
C57 H57 0.9500 . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C65 1.401(13) . ?
C60 C61 1.413(14) . ?
C61 C62 1.378(13) . ?
C61 H61 0.9500 . ?
C62 C63 1.422(12) . ?
C62 H62 0.9500 . ?
C63 C64 1.380(12) . ?
C63 C66 1.493(12) . ?
C64 C65 1.403(12) . ?
C64 H64 0.9500 . ?
C65 H65 0.9500 . ?
C66 Sr2 3.030(9) 1_564 ?
C67 C68 1.552(10) . ?
C67 H67A 0.9800 . ?
C67 H67B 0.9800 . ?
C67 H67C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70A 0.9800 . ?
C70 H70B 0.9800 . ?
C70 H70C 0.9800 . ?
C71 C72 1.623(18) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 C76 1.574(18) . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 C80 1.56(2) . ?
C79 H79A 0.9800 . ?
C79 H79B 0.9800 . ?
C79 H79C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 C84 1.53(2) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C87 C88 1.544(19) . ?
C87 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 C92 1.474(17) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?

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
O19 Sr1 O25 82.0(4) . . ?
O19 Sr1 O3 85.6(4) . . ?
O25 Sr1 O3 128.0(3) . . ?
O19 Sr1 O9 101.7(3) . 1_554 ?
O25 Sr1 O9 84.2(3) . 1_554 ?
O3 Sr1 O9 147.8(2) . 1_554 ?
O19 Sr1 O17 85.0(3) . . ?
O25 Sr1 O17 148.1(3) . . ?
O3 Sr1 O17 79.5(2) . . ?
O9 Sr1 O17 70.1(2) 1_554 . ?
O19 Sr1 O5 153.9(3) . 1_564 ?
O25 Sr1 O5 121.7(3) . 1_564 ?
O3 Sr1 O5 86.8(2) . 1_564 ?
O9 Sr1 O5 72.80(19) 1_554 1_564 ?
O17 Sr1 O5 69.1(2) . 1_564 ?
O19 Sr1 O6 156.9(3) . 1_564 ?
O25 Sr1 O6 78.1(3) . 1_564 ?
O3 Sr1 O6 97.5(3) . 1_564 ?
O9 Sr1 O6 87.8(2) 1_554 1_564 ?
O17 Sr1 O6 118.1(2) . 1_564 ?
O5 Sr1 O6 49.1(2) 1_564 1_564 ?
O19 Sr1 O2 83.4(3) . . ?
O25 Sr1 O2 79.0(3) . . ?
O3 Sr1 O2 49.4(2) . . ?
O9 Sr1 O2 161.6(2) 1_554 . ?
O17 Sr1 O2 128.2(2) . . ?
O5 Sr1 O2 110.0(2) 1_564 . ?
O6 Sr1 O2 81.5(2) 1_564 . ?
O19 Sr1 C17 82.5(4) . . ?
O25 Sr1 C17 103.3(3) . . ?
O3 Sr1 C17 24.7(3) . . ?
O9 Sr1 C17 171.9(3) 1_554 . ?
O17 Sr1 C17 103.6(3) . . ?
O5 Sr1 C17 100.4(3) 1_564 . ?
O6 Sr1 C17 90.8(3) 1_564 . ?
O2 Sr1 C17 24.8(2) . . ?
O19 Sr1 C25 177.6(4) . 1_564 ?
O25 Sr1 C25 100.0(3) . 1_564 ?
O3 Sr1 C25 92.1(3) . 1_564 ?
O9 Sr1 C25 79.8(2) 1_554 1_564 ?
O17 Sr1 C25 93.9(3) . 1_564 ?
O5 Sr1 C25 24.9(2) 1_564 1_564 ?
O6 Sr1 C25 24.2(2) 1_564 1_564 ?
O2 Sr1 C25 95.6(3) . 1_564 ?
C17 Sr1 C25 95.8(3) . 1_564 ?
O19 Sr1 Sr2 119.7(3) . 1_564 ?
O25 Sr1 Sr2 124.4(3) . 1_564 ?
O3 Sr1 Sr2 105.52(18) . 1_564 ?
O9 Sr1 Sr2 43.65(15) 1_554 1_564 ?
O17 Sr1 Sr2 42.52(13) . 1_564 ?
O5 Sr1 Sr2 39.64(13) 1_564 1_564 ?
O6 Sr1 Sr2 81.59(15) 1_564 1_564 ?
O2 Sr1 Sr2 146.97(18) . 1_564 ?
C17 Sr1 Sr2 128.2(2) . 1_564 ?
C25 Sr1 Sr2 60.2(2) 1_564 1_564 ?
O20 Sr2 O21 102.1(3) . . ?
O20 Sr2 O5 92.3(2) . . ?
O21 Sr2 O5 87.2(2) . . ?
O20 Sr2 O11 82.2(2) . . ?
O21 Sr2 O11 81.7(2) . . ?
O5 Sr2 O11 166.3(2) . . ?
O20 Sr2 O8 92.0(2) . 1_545 ?
O21 Sr2 O8 147.6(2) . 1_545 ?
O5 Sr2 O8 121.5(2) . 1_545 ?
O11 Sr2 O8 71.4(2) . 1_545 ?
O20 Sr2 O17 149.2(3) . 1_546 ?
O21 Sr2 O17 102.2(2) . 1_546 ?
O5 Sr2 O17 70.3(2) . 1_546 ?
O11 Sr2 O17 120.0(2) . 1_546 ?
O8 Sr2 O17 77.2(2) 1_545 1_546 ?
O20 Sr2 O9 83.6(2) . 1_545 ?
O21 Sr2 O9 159.3(2) . 1_545 ?
O5 Sr2 O9 72.6(2) . 1_545 ?
O11 Sr2 O9 118.9(2) . 1_545 ?
O8 Sr2 O9 50.1(2) 1_545 1_545 ?
O17 Sr2 O9 67.3(2) 1_546 1_545 ?
O20 Sr2 O18 151.5(2) . 1_546 ?
O21 Sr2 O18 86.3(2) . 1_546 ?
O5 Sr2 O18 115.5(2) . 1_546 ?
O11 Sr2 O18 72.0(2) . 1_546 ?
O8 Sr2 O18 68.68(19) 1_545 1_546 ?
O17 Sr2 O18 49.0(2) 1_546 1_546 ?
O9 Sr2 O18 98.1(2) 1_545 1_546 ?
O20 Sr2 C33 85.8(3) . 1_545 ?
O21 Sr2 C33 170.5(3) . 1_545 ?
O5 Sr2 C33 97.7(3) . 1_545 ?
O11 Sr2 C33 94.4(3) . 1_545 ?
O8 Sr2 C33 24.9(2) 1_545 1_545 ?
O17 Sr2 C33 72.2(2) 1_546 1_545 ?
O9 Sr2 C33 25.3(2) 1_545 1_545 ?
O18 Sr2 C33 84.3(2) 1_546 1_545 ?
O20 Sr2 C66 166.2(3) . 1_546 ?
O21 Sr2 C66 91.3(2) . 1_546 ?
O5 Sr2 C66 91.8(2) . 1_546 ?
O11 Sr2 C66 96.5(2) . 1_546 ?
O8 Sr2 C66 74.6(2) 1_545 1_546 ?
O17 Sr2 C66 25.0(2) 1_546 1_546 ?
O9 Sr2 C66 85.1(2) 1_545 1_546 ?
O18 Sr2 C66 24.5(2) 1_546 1_546 ?
C33 Sr2 C66 80.5(2) 1_545 1_546 ?
O20 Sr2 Sr3 110.73(18) . . ?
O21 Sr2 Sr3 106.33(17) . . ?
O5 Sr2 Sr3 149.44(14) . . ?
O11 Sr2 Sr3 43.29(14) . . ?
O8 Sr2 Sr3 41.31(15) 1_545 . ?
O17 Sr2 Sr3 80.03(14) 1_546 . ?
O9 Sr2 Sr3 89.74(15) 1_545 . ?
O18 Sr2 Sr3 41.17(13) 1_546 . ?
C33 Sr2 Sr3 65.6(2) 1_545 . ?
C66 Sr2 Sr3 61.31(18) 1_546 . ?
O20 Sr2 Sr1 108.91(19) . 1_546 ?
O21 Sr2 Sr1 119.47(19) . 1_546 ?
O5 Sr2 Sr1 42.16(14) . 1_546 ?
O11 Sr2 Sr1 151.53(14) . 1_546 ?
O8 Sr2 Sr1 81.84(15) 1_545 1_546 ?
O17 Sr2 Sr1 41.53(15) 1_546 1_546 ?
O9 Sr2 Sr1 40.91(13) 1_545 1_546 ?
O18 Sr2 Sr1 89.53(15) 1_546 1_546 ?
C33 Sr2 Sr1 61.5(2) 1_545 1_546 ?
C66 Sr2 Sr1 66.4(2) 1_546 1_546 ?
Sr3 Sr2 Sr1 109.02(4) . 1_546 ?
O22 Sr3 O18 97.1(3) . 1_546 ?
O22 Sr3 O26 89.9(3) . . ?
O18 Sr3 O26 91.2(2) 1_546 . ?
O22 Sr3 O8 84.3(3) . 1_545 ?
O18 Sr3 O8 72.3(2) 1_546 1_545 ?
O26 Sr3 O8 161.7(2) . 1_545 ?
O22 Sr3 O15 92.5(3) . 1_545 ?
O18 Sr3 O15 146.5(2) 1_546 1_545 ?
O26 Sr3 O15 120.9(3) . 1_545 ?
O8 Sr3 O15 76.8(2) 1_545 1_545 ?
O22 Sr3 O11 154.2(3) . . ?
O18 Sr3 O11 72.95(19) 1_546 . ?
O26 Sr3 O11 113.6(2) . . ?
O8 Sr3 O11 70.1(2) 1_545 . ?
O15 Sr3 O11 84.6(2) 1_545 . ?
O22 Sr3 O12 156.0(3) . . ?
O18 Sr3 O12 99.0(2) 1_546 . ?
O26 Sr3 O12 72.1(2) . . ?
O8 Sr3 O12 117.6(2) 1_545 . ?
O15 Sr3 O12 83.7(2) 1_545 . ?
O11 Sr3 O12 49.22(19) . . ?
O22 Sr3 O14 87.1(3) . 1_545 ?
O18 Sr3 O14 162.3(2) 1_546 1_545 ?
O26 Sr3 O14 71.6(2) . 1_545 ?
O8 Sr3 O14 125.2(2) 1_545 1_545 ?
O15 Sr3 O14 49.7(2) 1_545 1_545 ?
O11 Sr3 O14 109.7(2) . 1_545 ?
O12 Sr3 O14 72.4(2) . 1_545 ?
O22 Sr3 C58 84.3(3) . 1_545 ?
O18 Sr3 C58 172.3(3) 1_546 1_545 ?
O26 Sr3 C58 96.4(3) . 1_545 ?
O8 Sr3 C58 100.3(3) 1_545 1_545 ?
O15 Sr3 C58 25.8(3) 1_545 1_545 ?
O11 Sr3 C58 102.6(2) . 1_545 ?
O12 Sr3 C58 82.1(3) . 1_545 ?
O14 Sr3 C58 24.9(3) 1_545 1_545 ?
O22 Sr3 C50 174.6(3) . . ?
O18 Sr3 C50 86.6(2) 1_546 . ?
O26 Sr3 C50 94.0(3) . . ?
O8 Sr3 C50 93.1(3) 1_545 . ?
O15 Sr3 C50 82.3(2) 1_545 . ?
O11 Sr3 C50 24.2(2) . . ?
O12 Sr3 C50 25.1(2) . . ?
O14 Sr3 C50 90.6(2) 1_545 . ?
C58 Sr3 C50 91.5(3) 1_545 . ?
O22 Sr3 Sr2 116.2(2) . . ?
O18 Sr3 Sr2 44.90(14) 1_546 . ?
O26 Sr3 Sr2 128.63(17) . . ?
O8 Sr3 Sr2 42.30(14) 1_545 . ?
O15 Sr3 Sr2 102.37(18) 1_545 . ?
O11 Sr3 Sr2 40.66(14) . . ?
O12 Sr3 Sr2 87.74(14) . . ?
O14 Sr3 Sr2 146.22(16) 1_545 . ?
C58 Sr3 Sr2 127.8(2) 1_545 . ?
C50 Sr3 Sr2 63.9(2) . . ?
O22 Sr3 Sr4 114.9(2) . . ?
O18 Sr3 Sr4 122.60(16) 1_546 . ?
O26 Sr3 Sr4 45.84(17) . . ?
O8 Sr3 Sr4 151.29(15) 1_545 . ?
O15 Sr3 Sr4 80.9(2) 1_545 . ?
O11 Sr3 Sr4 90.05(14) . . ?
O12 Sr3 Sr4 41.13(14) . . ?
O14 Sr3 Sr4 41.51(17) 1_545 . ?
C58 Sr3 Sr4 63.0(3) 1_545 . ?
C50 Sr3 Sr4 65.8(2) . . ?
Sr2 Sr3 Sr4 128.59(4) . . ?
O23 Sr4 O24 101.9(3) . . ?
O23 Sr4 O12 79.6(3) . . ?
O24 Sr4 O12 75.4(3) . . ?
O23 Sr4 O14 85.6(3) . 1_545 ?
O24 Sr4 O14 150.0(3) . 1_545 ?
O12 Sr4 O14 77.6(2) . 1_545 ?
O23 Sr4 O28 85.7(3) . . ?
O24 Sr4 O28 74.4(3) . . ?
O12 Sr4 O28 142.7(3) . . ?
O14 Sr4 O28 135.5(3) 1_545 . ?
O23 Sr4 O27 161.8(3) . . ?
O24 Sr4 O27 90.7(3) . . ?
O12 Sr4 O27 116.6(3) . . ?
O14 Sr4 O27 89.9(3) 1_545 . ?
O28 Sr4 O27 85.2(4) . . ?
O23 Sr4 O26 144.8(3) . . ?
O24 Sr4 O26 88.0(3) . . ?
O12 Sr4 O26 70.3(2) . . ?
O14 Sr4 O26 70.8(2) 1_545 . ?
O28 Sr4 O26 129.4(3) . . ?
O27 Sr4 O26 47.3(3) . . ?
O23 Sr4 C91 164.6(4) . . ?
O24 Sr4 C91 88.8(4) . . ?
O12 Sr4 C91 92.7(3) . . ?
O14 Sr4 C91 79.7(3) 1_545 . ?
O28 Sr4 C91 108.0(4) . . ?
O27 Sr4 C91 24.3(3) . . ?
O26 Sr4 C91 23.0(3) . . ?
O23 Sr4 Sr3 104.0(2) . . ?
O24 Sr4 Sr3 105.0(2) . . ?
O12 Sr4 Sr3 43.61(14) . . ?
O14 Sr4 Sr3 45.31(17) 1_545 . ?
O28 Sr4 Sr3 170.1(2) . . ?
O27 Sr4 Sr3 84.9(3) . . ?
O26 Sr4 Sr3 41.00(16) . . ?
C91 Sr4 Sr3 62.1(3) . . ?
C11 O1 C10 115.4(7) . . ?
C17 O2 Sr1 90.7(6) . . ?
C17 O3 Sr1 98.3(6) . . ?
C19 O4 C18 115.8(7) . . ?
C25 O5 Sr2 136.7(6) . . ?
C25 O5 Sr1 95.6(6) . 1_546 ?
Sr2 O5 Sr1 98.2(2) . 1_546 ?
C25 O6 Sr1 93.4(6) . 1_546 ?
C27 O7 C26 117.7(8) . . ?
C33 O8 Sr3 160.0(6) . 1_565 ?
C33 O8 Sr2 96.5(6) . 1_565 ?
Sr3 O8 Sr2 96.4(2) 1_565 1_565 ?
C33 O9 Sr1 136.8(6) . 1_556 ?
C33 O9 Sr2 91.2(6) . 1_565 ?
Sr1 O9 Sr2 95.4(2) 1_556 1_565 ?
C44 O10 C43 116.7(7) . . ?
C50 O11 Sr2 157.5(6) . . ?
C50 O11 Sr3 95.7(5) . . ?
Sr2 O11 Sr3 96.0(2) . . ?
C50 O12 Sr4 165.6(6) . . ?
C50 O12 Sr3 93.4(6) . . ?
Sr4 O12 Sr3 95.3(2) . . ?
C52 O13 C51 117.4(8) . . ?
C58 O14 Sr4 143.5(7) . 1_565 ?
C58 O14 Sr3 86.8(7) . 1_565 ?
Sr4 O14 Sr3 93.2(2) 1_565 1_565 ?
C58 O15 Sr3 93.9(7) . 1_565 ?
C60 O16 C59 119.8(7) . . ?
C66 O17 Sr1 167.7(6) . . ?
C66 O17 Sr2 94.3(5) . 1_564 ?
Sr1 O17 Sr2 96.0(2) . 1_564 ?
C66 O18 Sr3 138.2(6) . 1_564 ?
C66 O18 Sr2 92.0(6) . 1_564 ?
Sr3 O18 Sr2 93.93(19) 1_564 1_564 ?
C68 O19 Sr1 162.3(13) . . ?
C76 O20 Sr2 166.2(9) . . ?
C72 O21 Sr2 138.7(8) . . ?
C80 O22 Sr3 147.3(10) . . ?
C84 O23 Sr4 157.6(13) . . ?
C88 O24 Sr4 150.1(10) . . ?
Sr1 O25 H25A 128.7(9) . . ?
Sr1 O25 H25B 128.4(8) . . ?
H25A O25 H25B 102.8(10) . . ?
C91 O26 Sr3 151.6(9) . . ?
C91 O26 Sr4 94.4(8) . . ?
Sr3 O26 Sr4 93.2(2) . . ?
C91 O27 Sr4 99.4(8) . . ?
Sr4 O28 H28A 142(9) . . ?
C68 N1 C69 120(2) . . ?
C68 N1 C70 121(3) . . ?
C69 N1 C70 117(3) . . ?
C76 N2 C78 117.5(12) . . ?
C76 N2 C77 125.8(14) . . ?
C78 N2 C77 116.7(12) . . ?
C72 N3 C73 123.1(15) . . ?
C72 N3 C74 119.4(15) . . ?
C73 N3 C74 117.5(12) . . ?
C80 N4 C81 126(2) . . ?
C80 N4 C82 116.3(19) . . ?
C81 N4 C82 117.6(16) . . ?
C84 N5 C86 132.1(19) . . ?
C84 N5 C85 114.5(17) . . ?
C86 N5 C85 112.7(14) . . ?
C88 N6 C90 129.4(16) . . ?
C88 N6 C89 117.0(14) . . ?
C90 N6 C89 113.6(12) . . ?
C2 C1 C6 120.0(8) . . ?
C2 C1 C10 122.6(8) . . ?
C6 C1 C10 117.2(8) . . ?
C3 C2 C1 118.7(8) . . ?
C3 C2 C7 122.1(8) . . ?
C1 C2 C7 119.1(8) . . ?
C4 C3 C2 122.4(9) . . ?
C4 C3 C18 118.4(8) . . ?
C2 C3 C18 119.2(8) . . ?
C3 C4 C5 119.1(8) . . ?
C3 C4 C8 122.1(8) . . ?
C5 C4 C8 118.7(8) . . ?
C6 C5 C4 119.5(8) . . ?
C6 C5 C26 120.2(8) . . ?
C4 C5 C26 120.3(9) . . ?
C5 C6 C1 119.8(8) . . ?
C5 C6 C9 119.9(9) . . ?
C1 C6 C9 120.2(8) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O1 C10 C1 109.2(7) . . ?
O1 C10 H10A 109.8 . . ?
C1 C10 H10A 109.8 . . ?
O1 C10 H10B 109.8 . . ?
C1 C10 H10B 109.8 . . ?
H10A C10 H10B 108.3 . . ?
C16 C11 O1 124.1(8) . . ?
C16 C11 C12 119.1(8) . . ?
O1 C11 C12 116.8(8) . . ?
C11 C12 C13 120.2(10) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C14 C13 C12 120.0(10) . . ?
C14 C13 H13 120.0 . . ?
C12 C13 H13 120.0 . . ?
C15 C14 C13 119.8(9) . . ?
C15 C14 C17 118.3(9) . . ?
C13 C14 C17 121.7(10) . . ?
C14 C15 C16 119.7(9) . . ?
C14 C15 H15 120.2 . . ?
C16 C15 H15 120.2 . . ?
C11 C16 C15 121.2(9) . . ?
C11 C16 H16 119.4 . . ?
C15 C16 H16 119.4 . . ?
O2 C17 O3 121.2(10) . . ?
O2 C17 C14 121.0(10) . . ?
O3 C17 C14 117.7(10) . . ?
O2 C17 Sr1 64.6(5) . . ?
O3 C17 Sr1 56.9(5) . . ?
C14 C17 Sr1 170.0(7) . . ?
O4 C18 C3 105.7(8) . . ?
O4 C18 H18A 110.6 . . ?
C3 C18 H18A 110.6 . . ?
O4 C18 H18B 110.6 . . ?
C3 C18 H18B 110.6 . . ?
H18A C18 H18B 108.7 . . ?
C24 C19 O4 126.6(9) . . ?
C24 C19 C20 121.1(9) . . ?
O4 C19 C20 112.3(9) . . ?
C21 C20 C19 118.9(10) . . ?
C21 C20 H20 120.6 . . ?
C19 C20 H20 120.6 . . ?
C20 C21 C23 119.0(9) . . ?
C20 C21 H21 120.5 . . ?
C23 C21 H21 120.5 . . ?
C23 C22 C24 122.6(10) . . ?
C23 C22 H22 118.7 . . ?
C24 C22 H22 118.7 . . ?
C22 C23 C21 119.7(9) . . ?
C22 C23 C25 121.1(9) . . ?
C21 C23 C25 119.1(9) . . ?
C19 C24 C22 118.5(10) . . ?
C19 C24 H24 120.8 . . ?
C22 C24 H24 120.8 . . ?
O6 C25 O5 121.9(9) . . ?
O6 C25 C23 120.6(10) . . ?
O5 C25 C23 117.4(10) . . ?
O6 C25 Sr1 62.4(5) . 1_546 ?
O5 C25 Sr1 59.5(5) . 1_546 ?
C23 C25 Sr1 176.1(7) . 1_546 ?
O7 C26 C5 106.5(8) . . ?
O7 C26 H26A 110.4 . . ?
C5 C26 H26A 110.4 . . ?
O7 C26 H26B 110.4 . . ?
C5 C26 H26B 110.4 . . ?
H26A C26 H26B 108.6 . . ?
O7 C27 C32 121.4(10) . . ?
O7 C27 C28 117.8(9) . . ?
C32 C27 C28 120.7(9) . . ?
C29 C28 C27 119.3(9) . . ?
C29 C28 H28 120.4 . . ?
C27 C28 H28 120.4 . . ?
C28 C29 C30 121.7(10) . . ?
C28 C29 H29 119.2 . . ?
C30 C29 H29 119.2 . . ?
C31 C30 C29 119.2(9) . . ?
C31 C30 C33 120.2(9) . . ?
C29 C30 C33 120.6(10) . . ?
C30 C31 C32 122.1(10) . . ?
C30 C31 H31 119.0 . . ?
C32 C31 H31 119.0 . . ?
C27 C32 C31 116.9(10) . . ?
C27 C32 H32 121.6 . . ?
C31 C32 H32 121.6 . . ?
O8 C33 O9 121.6(9) . . ?
O8 C33 C30 119.1(9) . . ?
O9 C33 C30 119.3(10) . . ?
O8 C33 Sr2 58.6(5) . 1_565 ?
O9 C33 Sr2 63.4(5) . 1_565 ?
C30 C33 Sr2 170.9(6) . 1_565 ?
C35 C34 C39 117.9(8) . . ?
C35 C34 C43 122.8(8) . . ?
C39 C34 C43 119.1(8) . . ?
C36 C35 C34 120.7(8) . . ?
C36 C35 C40 121.2(9) . . ?
C34 C35 C40 118.1(8) . . ?
C35 C36 C37 121.4(9) . . ?
C35 C36 C51 120.8(8) . . ?
C37 C36 C51 117.8(8) . . ?
C36 C37 C38 118.7(8) . . ?
C36 C37 C41 121.8(9) . . ?
C38 C37 C41 119.5(9) . . ?
C37 C38 C39 120.8(8) . . ?
C37 C38 C59 121.6(8) . . ?
C39 C38 C59 117.3(9) . . ?
C38 C39 C34 119.1(8) . . ?
C38 C39 C42 120.6(8) . . ?
C34 C39 C42 120.3(8) . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C41 H41A 109.5 . . ?
C37 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C37 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O10 C43 C34 106.9(7) . . ?
O10 C43 H43A 110.3 . . ?
C34 C43 H43A 110.3 . . ?
O10 C43 H43B 110.3 . . ?
C34 C43 H43B 110.3 . . ?
H43A C43 H43B 108.6 . . ?
C49 C44 O10 125.6(8) . . ?
C49 C44 C45 119.5(9) . . ?
O10 C44 C45 114.8(9) . . ?
C46 C45 C44 118.8(9) . . ?
C46 C45 H45 120.6 . . ?
C44 C45 H45 120.6 . . ?
C45 C46 C47 122.3(9) . . ?
C45 C46 H46 118.9 . . ?
C47 C46 H46 118.9 . . ?
C48 C47 C46 119.1(9) . . ?
C48 C47 C50 120.2(9) . . ?
C46 C47 C50 120.7(8) . . ?
C47 C48 C49 120.1(9) . . ?
C47 C48 H48 120.0 . . ?
C49 C48 H48 120.0 . . ?
C44 C49 C48 120.0(9) . . ?
C44 C49 H49 120.0 . . ?
C48 C49 H49 120.0 . . ?
O11 C50 O12 121.3(9) . . ?
O11 C50 C47 119.9(8) . . ?
O12 C50 C47 118.6(9) . . ?
O11 C50 Sr3 60.1(5) . . ?
O12 C50 Sr3 61.5(5) . . ?
C47 C50 Sr3 170.5(6) . . ?
O13 C51 C36 108.2(8) . . ?
O13 C51 H51A 110.1 . . ?
C36 C51 H51A 110.1 . . ?
O13 C51 H51B 110.1 . . ?
C36 C51 H51B 110.1 . . ?
H51A C51 H51B 108.4 . . ?
C57 C52 C53 122.4(9) . . ?
C57 C52 O13 114.2(9) . . ?
C53 C52 O13 123.4(10) . . ?
C52 C53 C54 117.8(10) . . ?
C52 C53 H53 121.1 . . ?
C54 C53 H53 121.1 . . ?
C55 C54 C53 121.7(10) . . ?
C55 C54 H54 119.2 . . ?
C53 C54 H54 119.2 . . ?
C57 C56 C55 120.4(10) . . ?
C57 C56 H56 119.8 . . ?
C55 C56 H56 119.8 . . ?
C54 C55 C56 119.1(9) . . ?
C54 C55 C58 119.4(9) . . ?
C56 C55 C58 121.4(10) . . ?
O14 C58 O15 123.8(11) . . ?
O14 C58 C55 121.5(10) . . ?
O15 C58 C55 114.6(11) . . ?
O14 C58 Sr3 68.2(6) . 1_565 ?
O15 C58 Sr3 60.2(5) . 1_565 ?
C55 C58 Sr3 154.5(8) . 1_565 ?
C52 C57 C56 118.6(10) . . ?
C52 C57 H57 120.7 . . ?
C56 C57 H57 120.7 . . ?
O16 C59 C38 106.6(8) . . ?
O16 C59 H59A 110.4 . . ?
C38 C59 H59A 110.4 . . ?
O16 C59 H59B 110.4 . . ?
C38 C59 H59B 110.4 . . ?
H59A C59 H59B 108.6 . . ?
O16 C60 C65 124.5(9) . . ?
O16 C60 C61 113.4(8) . . ?
C65 C60 C61 122.1(9) . . ?
C62 C61 C60 119.5(9) . . ?
C62 C61 H61 120.3 . . ?
C60 C61 H61 120.3 . . ?
C61 C62 C63 120.2(10) . . ?
C61 C62 H62 119.9 . . ?
C63 C62 H62 119.9 . . ?
C64 C63 C62 118.2(8) . . ?
C64 C63 C66 121.8(9) . . ?
C62 C63 C66 119.9(9) . . ?
C63 C64 C65 123.9(9) . . ?
C63 C64 H64 118.0 . . ?
C65 C64 H64 118.0 . . ?
C60 C65 C64 116.0(10) . . ?
C60 C65 H65 122.0 . . ?
C64 C65 H65 122.0 . . ?
O18 C66 O17 122.4(8) . . ?
O18 C66 C63 118.9(9) . . ?
O17 C66 C63 118.7(8) . . ?
O18 C66 Sr2 63.5(5) . 1_564 ?
O17 C66 Sr2 60.7(4) . 1_564 ?
C63 C66 Sr2 165.2(6) . 1_564 ?
C68 C67 H67A 109.5 . . ?
C68 C67 H67B 109.5 . . ?
H67A C67 H67B 109.5 . . ?
C68 C67 H67C 109.5 . . ?
H67A C67 H67C 109.5 . . ?
H67B C67 H67C 109.5 . . ?
O19 C68 N1 126(2) . . ?
O19 C68 C67 111.7(19) . . ?
N1 C68 C67 121(2) . . ?
N1 C69 H69A 109.5 . . ?
N1 C69 H69B 109.5 . . ?
H69A C69 H69B 109.5 . . ?
N1 C69 H69C 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
N1 C70 H70A 109.5 . . ?
N1 C70 H70B 109.5 . . ?
H70A C70 H70B 109.5 . . ?
N1 C70 H70C 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C72 C71 H71A 109.5 . . ?
C72 C71 H71B 109.5 . . ?
H71A C71 H71B 109.5 . . ?
C72 C71 H71C 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
N3 C72 O21 121.0(16) . . ?
N3 C72 C71 120.8(16) . . ?
O21 C72 C71 118.1(12) . . ?
N3 C73 H73A 109.5 . . ?
N3 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
N3 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
N3 C74 H74A 109.5 . . ?
N3 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
N3 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C76 C75 H75A 109.5 . . ?
C76 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C76 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
O20 C76 N2 125.5(14) . . ?
O20 C76 C75 117.9(12) . . ?
N2 C76 C75 116.6(12) . . ?
N2 C77 H77A 109.5 . . ?
N2 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
N2 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
N2 C78 H78A 109.5 . . ?
N2 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
N2 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C80 C79 H79A 109.5 . . ?
C80 C79 H79B 109.5 . . ?
H79A C79 H79B 109.5 . . ?
C80 C79 H79C 109.5 . . ?
H79A C79 H79C 109.5 . . ?
H79B C79 H79C 109.5 . . ?
N4 C80 O22 126(2) . . ?
N4 C80 C79 117(2) . . ?
O22 C80 C79 117.9(14) . . ?
N4 C81 H81A 109.5 . . ?
N4 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
N4 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
N4 C82 H82A 109.5 . . ?
N4 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
N4 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C84 C83 H83A 109.5 . . ?
C84 C83 H83B 109.5 . . ?
H83A C83 H83B 109.5 . . ?
C84 C83 H83C 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
N5 C84 O23 126(2) . . ?
N5 C84 C83 110.7(17) . . ?
O23 C84 C83 123.0(19) . . ?
N5 C85 H85A 109.5 . . ?
N5 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
N5 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
N5 C86 H86A 109.5 . . ?
N5 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
N5 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C88 C87 H87A 109.5 . . ?
C88 C87 H87B 109.5 . . ?
H87A C87 H87B 109.5 . . ?
C88 C87 H87C 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
N6 C88 O24 121.0(16) . . ?
N6 C88 C87 116.4(15) . . ?
O24 C88 C87 122.6(14) . . ?
N6 C89 H89A 109.5 . . ?
N6 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
N6 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
N6 C90 H90A 109.5 . . ?
N6 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
N6 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
O26 C91 O27 118.8(12) . . ?
O26 C91 C92 122.5(13) . . ?
O27 C91 C92 118.7(13) . . ?
O26 C91 Sr4 62.6(7) . . ?
O27 C91 Sr4 56.3(7) . . ?
C92 C91 Sr4 173.9(12) . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
H92A C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?

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
O20 Sr2 Sr3 O22 113.2(3) . . . . ?
O21 Sr2 Sr3 O22 -136.7(3) . . . . ?
O5 Sr2 Sr3 O22 -23.2(4) . . . . ?
O11 Sr2 Sr3 O22 165.3(3) . . . . ?
O8 Sr2 Sr3 O22 45.1(3) 1_545 . . . ?
O17 Sr2 Sr3 O22 -36.8(3) 1_546 . . . ?
O9 Sr2 Sr3 O22 30.2(3) 1_545 . . . ?
O18 Sr2 Sr3 O22 -72.6(3) 1_546 . . . ?
C33 Sr2 Sr3 O22 38.1(3) 1_545 . . . ?
C66 Sr2 Sr3 O22 -54.4(3) 1_546 . . . ?
Sr1 Sr2 Sr3 O22 -6.6(3) 1_546 . . . ?
O20 Sr2 Sr3 O18 -174.2(3) . . . 1_546 ?
O21 Sr2 Sr3 O18 -64.1(3) . . . 1_546 ?
O5 Sr2 Sr3 O18 49.3(4) . . . 1_546 ?
O11 Sr2 Sr3 O18 -122.1(3) . . . 1_546 ?
O8 Sr2 Sr3 O18 117.7(3) 1_545 . . 1_546 ?
O17 Sr2 Sr3 O18 35.8(3) 1_546 . . 1_546 ?
O9 Sr2 Sr3 O18 102.7(3) 1_545 . . 1_546 ?
C33 Sr2 Sr3 O18 110.7(3) 1_545 . . 1_546 ?
C66 Sr2 Sr3 O18 18.2(3) 1_546 . . 1_546 ?
Sr1 Sr2 Sr3 O18 66.0(2) 1_546 . . 1_546 ?
O20 Sr2 Sr3 O26 -133.9(3) . . . . ?
O21 Sr2 Sr3 O26 -23.8(3) . . . . ?
O5 Sr2 Sr3 O26 89.7(4) . . . . ?
O11 Sr2 Sr3 O26 -81.7(3) . . . . ?
O8 Sr2 Sr3 O26 158.0(3) 1_545 . . . ?
O17 Sr2 Sr3 O26 76.1(3) 1_546 . . . ?
O9 Sr2 Sr3 O26 143.1(3) 1_545 . . . ?
O18 Sr2 Sr3 O26 40.3(3) 1_546 . . . ?
C33 Sr2 Sr3 O26 151.0(3) 1_545 . . . ?
C66 Sr2 Sr3 O26 58.5(3) 1_546 . . . ?
Sr1 Sr2 Sr3 O26 106.3(2) 1_546 . . . ?
O20 Sr2 Sr3 O8 68.1(3) . . . 1_545 ?
O21 Sr2 Sr3 O8 178.2(3) . . . 1_545 ?
O5 Sr2 Sr3 O8 -68.3(4) . . . 1_545 ?
O11 Sr2 Sr3 O8 120.3(3) . . . 1_545 ?
O17 Sr2 Sr3 O8 -81.9(3) 1_546 . . 1_545 ?
O9 Sr2 Sr3 O8 -14.9(2) 1_545 . . 1_545 ?
O18 Sr2 Sr3 O8 -117.7(3) 1_546 . . 1_545 ?
C33 Sr2 Sr3 O8 -7.0(3) 1_545 . . 1_545 ?
C66 Sr2 Sr3 O8 -99.5(3) 1_546 . . 1_545 ?
Sr1 Sr2 Sr3 O8 -51.7(2) 1_546 . . 1_545 ?
O20 Sr2 Sr3 O15 14.1(3) . . . 1_545 ?
O21 Sr2 Sr3 O15 124.2(3) . . . 1_545 ?
O5 Sr2 Sr3 O15 -122.4(3) . . . 1_545 ?
O11 Sr2 Sr3 O15 66.2(3) . . . 1_545 ?
O8 Sr2 Sr3 O15 -54.0(3) 1_545 . . 1_545 ?
O17 Sr2 Sr3 O15 -135.9(2) 1_546 . . 1_545 ?
O9 Sr2 Sr3 O15 -69.0(2) 1_545 . . 1_545 ?
O18 Sr2 Sr3 O15 -171.7(3) 1_546 . . 1_545 ?
C33 Sr2 Sr3 O15 -61.0(3) 1_545 . . 1_545 ?
C66 Sr2 Sr3 O15 -153.5(3) 1_546 . . 1_545 ?
Sr1 Sr2 Sr3 O15 -105.74(19) 1_546 . . 1_545 ?
O20 Sr2 Sr3 O11 -52.2(3) . . . . ?
O21 Sr2 Sr3 O11 58.0(3) . . . . ?
O5 Sr2 Sr3 O11 171.4(4) . . . . ?
O8 Sr2 Sr3 O11 -120.3(3) 1_545 . . . ?
O17 Sr2 Sr3 O11 157.9(3) 1_546 . . . ?
O9 Sr2 Sr3 O11 -135.2(3) 1_545 . . . ?
O18 Sr2 Sr3 O11 122.1(3) 1_546 . . . ?
C33 Sr2 Sr3 O11 -127.3(3) 1_545 . . . ?
C66 Sr2 Sr3 O11 140.3(3) 1_546 . . . ?
Sr1 Sr2 Sr3 O11 -172.0(2) 1_546 . . . ?
O20 Sr2 Sr3 O12 -69.0(3) . . . . ?
O21 Sr2 Sr3 O12 41.1(2) . . . . ?
O5 Sr2 Sr3 O12 154.6(3) . . . . ?
O11 Sr2 Sr3 O12 -16.9(3) . . . . ?
O8 Sr2 Sr3 O12 -137.1(3) 1_545 . . . ?
O17 Sr2 Sr3 O12 141.0(2) 1_546 . . . ?
O9 Sr2 Sr3 O12 -152.0(2) 1_545 . . . ?
O18 Sr2 Sr3 O12 105.2(3) 1_546 . . . ?
C33 Sr2 Sr3 O12 -144.1(2) 1_545 . . . ?
C66 Sr2 Sr3 O12 123.4(3) 1_546 . . . ?
Sr1 Sr2 Sr3 O12 171.17(16) 1_546 . . . ?
O20 Sr2 Sr3 O14 -16.1(4) . . . 1_545 ?
O21 Sr2 Sr3 O14 94.0(4) . . . 1_545 ?
O5 Sr2 Sr3 O14 -152.5(4) . . . 1_545 ?
O11 Sr2 Sr3 O14 36.0(4) . . . 1_545 ?
O8 Sr2 Sr3 O14 -84.2(4) 1_545 . . 1_545 ?
O17 Sr2 Sr3 O14 -166.1(3) 1_546 . . 1_545 ?
O9 Sr2 Sr3 O14 -99.2(3) 1_545 . . 1_545 ?
O18 Sr2 Sr3 O14 158.1(4) 1_546 . . 1_545 ?
C33 Sr2 Sr3 O14 -91.2(4) 1_545 . . 1_545 ?
C66 Sr2 Sr3 O14 176.3(4) 1_546 . . 1_545 ?
Sr1 Sr2 Sr3 O14 -135.9(3) 1_546 . . 1_545 ?
O20 Sr2 Sr3 C58 9.2(4) . . . 1_545 ?
O21 Sr2 Sr3 C58 119.3(4) . . . 1_545 ?
O5 Sr2 Sr3 C58 -127.2(4) . . . 1_545 ?
O11 Sr2 Sr3 C58 61.4(4) . . . 1_545 ?
O8 Sr2 Sr3 C58 -58.9(4) 1_545 . . 1_545 ?
O17 Sr2 Sr3 C58 -140.8(3) 1_546 . . 1_545 ?
O9 Sr2 Sr3 C58 -73.8(3) 1_545 . . 1_545 ?
O18 Sr2 Sr3 C58 -176.6(4) 1_546 . . 1_545 ?
C33 Sr2 Sr3 C58 -65.9(4) 1_545 . . 1_545 ?
C66 Sr2 Sr3 C58 -158.4(4) 1_546 . . 1_545 ?
Sr1 Sr2 Sr3 C58 -110.6(3) 1_546 . . 1_545 ?
O20 Sr2 Sr3 C50 -60.8(3) . . . . ?
O21 Sr2 Sr3 C50 49.3(3) . . . . ?
O5 Sr2 Sr3 C50 162.8(4) . . . . ?
O11 Sr2 Sr3 C50 -8.7(3) . . . . ?
O8 Sr2 Sr3 C50 -128.9(3) 1_545 . . . ?
O17 Sr2 Sr3 C50 149.2(2) 1_546 . . . ?
O9 Sr2 Sr3 C50 -143.8(2) 1_545 . . . ?
O18 Sr2 Sr3 C50 113.4(3) 1_546 . . . ?
C33 Sr2 Sr3 C50 -135.9(3) 1_545 . . . ?
C66 Sr2 Sr3 C50 131.6(3) 1_546 . . . ?
Sr1 Sr2 Sr3 C50 179.4(2) 1_546 . . . ?
O20 Sr2 Sr3 Sr4 -74.1(2) . . . . ?
O21 Sr2 Sr3 Sr4 36.04(19) . . . . ?
O5 Sr2 Sr3 Sr4 149.5(3) . . . . ?
O11 Sr2 Sr3 Sr4 -22.0(2) . . . . ?
O8 Sr2 Sr3 Sr4 -142.2(2) 1_545 . . . ?
O17 Sr2 Sr3 Sr4 135.91(15) 1_546 . . . ?
O9 Sr2 Sr3 Sr4 -157.14(13) 1_545 . . . ?
O18 Sr2 Sr3 Sr4 100.1(2) 1_546 . . . ?
C33 Sr2 Sr3 Sr4 -149.23(19) 1_545 . . . ?
C66 Sr2 Sr3 Sr4 118.3(2) 1_546 . . . ?
Sr1 Sr2 Sr3 Sr4 166.08(3) 1_546 . . . ?
O22 Sr3 Sr4 O23 -121.6(4) . . . . ?
O18 Sr3 Sr4 O23 121.2(3) 1_546 . . . ?
O26 Sr3 Sr4 O23 175.4(3) . . . . ?
O8 Sr3 Sr4 O23 6.5(4) 1_545 . . . ?
O15 Sr3 Sr4 O23 -33.0(3) 1_545 . . . ?
O11 Sr3 Sr4 O23 51.5(3) . . . . ?
O12 Sr3 Sr4 O23 57.9(3) . . . . ?
O14 Sr3 Sr4 O23 -69.0(3) 1_545 . . . ?
C58 Sr3 Sr4 O23 -52.6(3) 1_545 . . . ?
C50 Sr3 Sr4 O23 52.6(3) . . . . ?
Sr2 Sr3 Sr4 O23 65.6(2) . . . . ?
O22 Sr3 Sr4 O24 131.7(3) . . . . ?
O18 Sr3 Sr4 O24 14.5(3) 1_546 . . . ?
O26 Sr3 Sr4 O24 68.7(3) . . . . ?
O8 Sr3 Sr4 O24 -100.2(4) 1_545 . . . ?
O15 Sr3 Sr4 O24 -139.7(3) 1_545 . . . ?
O11 Sr3 Sr4 O24 -55.1(3) . . . . ?
O12 Sr3 Sr4 O24 -48.8(3) . . . . ?
O14 Sr3 Sr4 O24 -175.7(3) 1_545 . . . ?
C58 Sr3 Sr4 O24 -159.3(3) 1_545 . . . ?
C50 Sr3 Sr4 O24 -54.1(3) . . . . ?
Sr2 Sr3 Sr4 O24 -41.1(2) . . . . ?
O22 Sr3 Sr4 O12 -179.5(3) . . . . ?
O18 Sr3 Sr4 O12 63.3(3) 1_546 . . . ?
O26 Sr3 Sr4 O12 117.5(3) . . . . ?
O8 Sr3 Sr4 O12 -51.4(4) 1_545 . . . ?
O15 Sr3 Sr4 O12 -90.9(3) 1_545 . . . ?
O11 Sr3 Sr4 O12 -6.3(3) . . . . ?
O14 Sr3 Sr4 O12 -126.9(3) 1_545 . . . ?
C58 Sr3 Sr4 O12 -110.5(3) 1_545 . . . ?
C50 Sr3 Sr4 O12 -5.3(3) . . . . ?
Sr2 Sr3 Sr4 O12 7.8(2) . . . . ?
O22 Sr3 Sr4 O14 -52.6(3) . . . 1_545 ?
O18 Sr3 Sr4 O14 -169.8(3) 1_546 . . 1_545 ?
O26 Sr3 Sr4 O14 -115.6(3) . . . 1_545 ?
O8 Sr3 Sr4 O14 75.5(4) 1_545 . . 1_545 ?
O15 Sr3 Sr4 O14 36.0(3) 1_545 . . 1_545 ?
O11 Sr3 Sr4 O14 120.6(3) . . . 1_545 ?
O12 Sr3 Sr4 O14 126.9(3) . . . 1_545 ?
C58 Sr3 Sr4 O14 16.4(3) 1_545 . . 1_545 ?
C50 Sr3 Sr4 O14 121.6(3) . . . 1_545 ?
Sr2 Sr3 Sr4 O14 134.7(2) . . . 1_545 ?
O22 Sr3 Sr4 O28 46.9(16) . . . . ?
O18 Sr3 Sr4 O28 -70.4(16) 1_546 . . . ?
O26 Sr3 Sr4 O28 -16.1(16) . . . . ?
O8 Sr3 Sr4 O28 174.9(16) 1_545 . . . ?
O15 Sr3 Sr4 O28 135.4(16) 1_545 . . . ?
O11 Sr3 Sr4 O28 -140.0(16) . . . . ?
O12 Sr3 Sr4 O28 -133.7(16) . . . . ?
O14 Sr3 Sr4 O28 99.4(16) 1_545 . . . ?
C58 Sr3 Sr4 O28 115.8(16) 1_545 . . . ?
C50 Sr3 Sr4 O28 -139.0(16) . . . . ?
Sr2 Sr3 Sr4 O28 -125.9(16) . . . . ?
O22 Sr3 Sr4 O27 42.3(4) . . . . ?
O18 Sr3 Sr4 O27 -74.9(3) 1_546 . . . ?
O26 Sr3 Sr4 O27 -20.7(3) . . . . ?
O8 Sr3 Sr4 O27 170.4(4) 1_545 . . . ?
O15 Sr3 Sr4 O27 130.9(3) 1_545 . . . ?
O11 Sr3 Sr4 O27 -144.6(3) . . . . ?
O12 Sr3 Sr4 O27 -138.2(3) . . . . ?
O14 Sr3 Sr4 O27 94.9(3) 1_545 . . . ?
C58 Sr3 Sr4 O27 111.3(3) 1_545 . . . ?
C50 Sr3 Sr4 O27 -143.6(3) . . . . ?
Sr2 Sr3 Sr4 O27 -130.5(3) . . . . ?
O22 Sr3 Sr4 O26 63.0(3) . . . . ?
O18 Sr3 Sr4 O26 -54.2(3) 1_546 . . . ?
O8 Sr3 Sr4 O26 -168.9(4) 1_545 . . . ?
O15 Sr3 Sr4 O26 151.6(3) 1_545 . . . ?
O11 Sr3 Sr4 O26 -123.9(3) . . . . ?
O12 Sr3 Sr4 O26 -117.5(3) . . . . ?
O14 Sr3 Sr4 O26 115.6(3) 1_545 . . . ?
C58 Sr3 Sr4 O26 132.0(3) 1_545 . . . ?
C50 Sr3 Sr4 O26 -122.9(3) . . . . ?
Sr2 Sr3 Sr4 O26 -109.8(2) . . . . ?
O22 Sr3 Sr4 C91 51.3(4) . . . . ?
O18 Sr3 Sr4 C91 -65.9(3) 1_546 . . . ?
O26 Sr3 Sr4 C91 -11.7(4) . . . . ?
O8 Sr3 Sr4 C91 179.3(4) 1_545 . . . ?
O15 Sr3 Sr4 C91 139.9(3) 1_545 . . . ?
O11 Sr3 Sr4 C91 -135.6(3) . . . . ?
O12 Sr3 Sr4 C91 -129.3(4) . . . . ?
O14 Sr3 Sr4 C91 103.8(4) 1_545 . . . ?
C58 Sr3 Sr4 C91 120.2(4) 1_545 . . . ?
C50 Sr3 Sr4 C91 -134.6(4) . . . . ?
Sr2 Sr3 Sr4 C91 -121.5(3) . . . . ?
O19 Sr1 O2 C17 -86.3(7) . . . . ?
O25 Sr1 O2 C17 -169.4(7) . . . . ?
O3 Sr1 O2 C17 3.6(6) . . . . ?
O9 Sr1 O2 C17 166.2(7) 1_554 . . . ?
O17 Sr1 O2 C17 -8.0(8) . . . . ?
O5 Sr1 O2 C17 70.6(7) 1_564 . . . ?
O6 Sr1 O2 C17 111.2(7) 1_564 . . . ?
C25 Sr1 O2 C17 91.5(7) 1_564 . . . ?
Sr2 Sr1 O2 C17 51.3(8) 1_564 . . . ?
O19 Sr1 O3 C17 81.5(7) . . . . ?
O25 Sr1 O3 C17 5.2(8) . . . . ?
O9 Sr1 O3 C17 -173.4(6) 1_554 . . . ?
O17 Sr1 O3 C17 167.2(7) . . . . ?
O5 Sr1 O3 C17 -123.5(7) 1_564 . . . ?
O6 Sr1 O3 C17 -75.5(7) 1_564 . . . ?
O2 Sr1 O3 C17 -3.6(6) . . . . ?
C25 Sr1 O3 C17 -99.2(7) 1_564 . . . ?
Sr2 Sr1 O3 C17 -158.8(6) 1_564 . . . ?
O20 Sr2 O5 C25 -8.8(9) . . . . ?
O21 Sr2 O5 C25 -110.8(9) . . . . ?
O11 Sr2 O5 C25 -74.6(13) . . . . ?
O8 Sr2 O5 C25 85.0(9) 1_545 . . . ?
O17 Sr2 O5 C25 145.2(10) 1_546 . . . ?
O9 Sr2 O5 C25 73.7(9) 1_545 . . . ?
O18 Sr2 O5 C25 164.6(9) 1_546 . . . ?
C33 Sr2 O5 C25 77.3(9) 1_545 . . . ?
C66 Sr2 O5 C25 158.0(9) 1_546 . . . ?
Sr3 Sr2 O5 C25 131.0(8) . . . . ?
Sr1 Sr2 O5 C25 107.3(10) 1_546 . . . ?
O20 Sr2 O5 Sr1 -116.1(3) . . . 1_546 ?
O21 Sr2 O5 Sr1 141.9(2) . . . 1_546 ?
O11 Sr2 O5 Sr1 178.1(8) . . . 1_546 ?
O8 Sr2 O5 Sr1 -22.3(3) 1_545 . . 1_546 ?
O17 Sr2 O5 Sr1 37.9(2) 1_546 . . 1_546 ?
O9 Sr2 O5 Sr1 -33.52(19) 1_545 . . 1_546 ?
O18 Sr2 O5 Sr1 57.3(3) 1_546 . . 1_546 ?
C33 Sr2 O5 Sr1 -29.9(2) 1_545 . . 1_546 ?
C66 Sr2 O5 Sr1 50.7(2) 1_546 . . 1_546 ?
Sr3 Sr2 O5 Sr1 23.8(4) . . . 1_546 ?
O20 Sr2 O11 C50 -107.1(16) . . . . ?
O21 Sr2 O11 C50 -3.6(15) . . . . ?
O5 Sr2 O11 C50 -40(2) . . . . ?
O8 Sr2 O11 C50 158.1(16) 1_545 . . . ?
O17 Sr2 O11 C50 95.7(15) 1_546 . . . ?
O9 Sr2 O11 C50 174.7(15) 1_545 . . . ?
O18 Sr2 O11 C50 85.2(15) 1_546 . . . ?
C33 Sr2 O11 C50 167.7(15) 1_545 . . . ?
C66 Sr2 O11 C50 86.7(15) 1_546 . . . ?
Sr3 Sr2 O11 C50 121.1(16) . . . . ?
Sr1 Sr2 O11 C50 137.2(14) 1_546 . . . ?
O20 Sr2 O11 Sr3 131.8(3) . . . . ?
O21 Sr2 O11 Sr3 -124.7(2) . . . . ?
O5 Sr2 O11 Sr3 -161.3(8) . . . . ?
O8 Sr2 O11 Sr3 36.99(19) 1_545 . . . ?
O17 Sr2 O11 Sr3 -25.4(3) 1_546 . . . ?
O9 Sr2 O11 Sr3 53.6(3) 1_545 . . . ?
O18 Sr2 O11 Sr3 -35.91(19) 1_546 . . . ?
C33 Sr2 O11 Sr3 46.6(2) 1_545 . . . ?
C66 Sr2 O11 Sr3 -34.4(2) 1_546 . . . ?
Sr1 Sr2 O11 Sr3 16.1(4) 1_546 . . . ?
O22 Sr3 O11 C50 167.8(7) . . . . ?
O18 Sr3 O11 C50 -122.0(6) 1_546 . . . ?
O26 Sr3 O11 C50 -38.3(6) . . . . ?
O8 Sr3 O11 C50 161.1(6) 1_545 . . . ?
O15 Sr3 O11 C50 83.1(6) 1_545 . . . ?
O12 Sr3 O11 C50 -3.3(5) . . . . ?
O14 Sr3 O11 C50 39.6(6) 1_545 . . . ?
C58 Sr3 O11 C50 64.5(6) 1_545 . . . ?
Sr2 Sr3 O11 C50 -160.8(6) . . . . ?
Sr4 Sr3 O11 C50 2.3(5) . . . . ?
O22 Sr3 O11 Sr2 -31.4(7) . . . . ?
O18 Sr3 O11 Sr2 38.7(2) 1_546 . . . ?
O26 Sr3 O11 Sr2 122.5(2) . . . . ?
O8 Sr3 O11 Sr2 -38.18(19) 1_545 . . . ?
O15 Sr3 O11 Sr2 -116.1(3) 1_545 . . . ?
O12 Sr3 O11 Sr2 157.5(3) . . . . ?
O14 Sr3 O11 Sr2 -159.7(2) 1_545 . . . ?
C58 Sr3 O11 Sr2 -134.7(3) 1_545 . . . ?
C50 Sr3 O11 Sr2 160.8(6) . . . . ?
Sr4 Sr3 O11 Sr2 163.01(17) . . . . ?
O23 Sr4 O12 C50 4(3) . . . . ?
O24 Sr4 O12 C50 -102(3) . . . . ?
O14 Sr4 O12 C50 91(3) 1_545 . . . ?
O28 Sr4 O12 C50 -65(3) . . . . ?
O27 Sr4 O12 C50 175(3) . . . . ?
O26 Sr4 O12 C50 165(3) . . . . ?
C91 Sr4 O12 C50 170(3) . . . . ?
Sr3 Sr4 O12 C50 127(3) . . . . ?
O23 Sr4 O12 Sr3 -123.3(3) . . . . ?
O24 Sr4 O12 Sr3 131.3(3) . . . . ?
O14 Sr4 O12 Sr3 -35.6(2) 1_545 . . . ?
O28 Sr4 O12 Sr3 168.2(4) . . . . ?
O27 Sr4 O12 Sr3 47.9(4) . . . . ?
O26 Sr4 O12 Sr3 38.2(2) . . . . ?
C91 Sr4 O12 Sr3 43.3(3) . . . . ?
O22 Sr3 O12 C50 -167.3(7) . . . . ?
O18 Sr3 O12 C50 61.2(6) 1_546 . . . ?
O26 Sr3 O12 C50 149.6(6) . . . . ?
O8 Sr3 O12 C50 -13.5(6) 1_545 . . . ?
O15 Sr3 O12 C50 -85.1(6) 1_545 . . . ?
O11 Sr3 O12 C50 3.1(5) . . . . ?
O14 Sr3 O12 C50 -134.7(6) 1_545 . . . ?
C58 Sr3 O12 C50 -111.1(6) 1_545 . . . ?
Sr2 Sr3 O12 C50 17.6(5) . . . . ?
Sr4 Sr3 O12 C50 -168.5(7) . . . . ?
O22 Sr3 O12 Sr4 1.2(8) . . . . ?
O18 Sr3 O12 Sr4 -130.3(2) 1_546 . . . ?
O26 Sr3 O12 Sr4 -41.9(2) . . . . ?
O8 Sr3 O12 Sr4 154.94(19) 1_545 . . . ?
O15 Sr3 O12 Sr4 83.4(3) 1_545 . . . ?
O11 Sr3 O12 Sr4 171.6(4) . . . . ?
O14 Sr3 O12 Sr4 33.8(2) 1_545 . . . ?
C58 Sr3 O12 Sr4 57.4(3) 1_545 . . . ?
C50 Sr3 O12 Sr4 168.5(7) . . . . ?
Sr2 Sr3 O12 Sr4 -173.94(18) . . . . ?
O19 Sr1 O17 C66 0(3) . . . . ?
O25 Sr1 O17 C66 66(3) . . . . ?
O3 Sr1 O17 C66 -86(3) . . . . ?
O9 Sr1 O17 C66 104(3) 1_554 . . . ?
O5 Sr1 O17 C66 -177(3) 1_564 . . . ?
O6 Sr1 O17 C66 -179(100) 1_564 . . . ?
O2 Sr1 O17 C66 -78(3) . . . . ?
C17 Sr1 O17 C66 -81(3) . . . . ?
C25 Sr1 O17 C66 -178(3) 1_564 . . . ?
Sr2 Sr1 O17 C66 146(3) 1_564 . . . ?
O19 Sr1 O17 Sr2 -146.3(3) . . . 1_564 ?
O25 Sr1 O17 Sr2 -80.2(5) . . . 1_564 ?
O3 Sr1 O17 Sr2 127.2(2) . . . 1_564 ?
O9 Sr1 O17 Sr2 -41.97(19) 1_554 . . 1_564 ?
O5 Sr1 O17 Sr2 36.60(18) 1_564 . . 1_564 ?
O6 Sr1 O17 Sr2 34.2(3) 1_564 . . 1_564 ?
O2 Sr1 O17 Sr2 136.1(2) . . . 1_564 ?
C17 Sr1 O17 Sr2 132.6(3) . . . 1_564 ?
C25 Sr1 O17 Sr2 35.7(2) 1_564 . . 1_564 ?
O25 Sr1 O19 C68 30(4) . . . . ?
O3 Sr1 O19 C68 -99(4) . . . . ?
O9 Sr1 O19 C68 112(4) 1_554 . . . ?
O17 Sr1 O19 C68 -179(100) . . . . ?
O5 Sr1 O19 C68 -173(4) 1_564 . . . ?
O6 Sr1 O19 C68 0(5) 1_564 . . . ?
O2 Sr1 O19 C68 -50(4) . . . . ?
C17 Sr1 O19 C68 -75(4) . . . . ?
C25 Sr1 O19 C68 -117(8) 1_564 . . . ?
Sr2 Sr1 O19 C68 155(4) 1_564 . . . ?
O21 Sr2 O20 C76 -167(4) . . . . ?
O5 Sr2 O20 C76 105(4) . . . . ?
O11 Sr2 O20 C76 -87(4) . . . . ?
O8 Sr2 O20 C76 -16(4) 1_545 . . . ?
O17 Sr2 O20 C76 52(4) 1_546 . . . ?
O9 Sr2 O20 C76 33(4) 1_545 . . . ?
O18 Sr2 O20 C76 -62(4) 1_546 . . . ?
C33 Sr2 O20 C76 8(4) 1_545 . . . ?
C66 Sr2 O20 C76 -2(4) 1_546 . . . ?
Sr3 Sr2 O20 C76 -54(4) . . . . ?
Sr1 Sr2 O20 C76 66(4) 1_546 . . . ?
O20 Sr2 O21 C72 103.2(13) . . . . ?
O5 Sr2 O21 C72 -165.0(13) . . . . ?
O11 Sr2 O21 C72 23.1(13) . . . . ?
O8 Sr2 O21 C72 -10.7(15) 1_545 . . . ?
O17 Sr2 O21 C72 -95.9(13) 1_546 . . . ?
O9 Sr2 O21 C72 -152.6(11) 1_545 . . . ?
O18 Sr2 O21 C72 -49.3(13) 1_546 . . . ?
C33 Sr2 O21 C72 -43(2) 1_545 . . . ?
C66 Sr2 O21 C72 -73.3(13) 1_546 . . . ?
Sr3 Sr2 O21 C72 -12.9(13) . . . . ?
Sr1 Sr2 O21 C72 -136.6(12) 1_546 . . . ?
O18 Sr3 O22 C80 -65(2) 1_546 . . . ?
O26 Sr3 O22 C80 -156(2) . . . . ?
O8 Sr3 O22 C80 6(2) 1_545 . . . ?
O15 Sr3 O22 C80 83(2) 1_545 . . . ?
O11 Sr3 O22 C80 0(2) . . . . ?
O12 Sr3 O22 C80 162.9(18) . . . . ?
O14 Sr3 O22 C80 132(2) 1_545 . . . ?
C58 Sr3 O22 C80 107(2) 1_545 . . . ?
C50 Sr3 O22 C80 67(4) . . . . ?
Sr2 Sr3 O22 C80 -23(2) . . . . ?
Sr4 Sr3 O22 C80 164(2) . . . . ?
O24 Sr4 O23 C84 5(3) . . . . ?
O12 Sr4 O23 C84 -68(3) . . . . ?
O14 Sr4 O23 C84 -146(3) 1_545 . . . ?
O28 Sr4 O23 C84 78(3) . . . . ?
O27 Sr4 O23 C84 138(3) . . . . ?
O26 Sr4 O23 C84 -99(3) . . . . ?
C91 Sr4 O23 C84 -129(3) . . . . ?
Sr3 Sr4 O23 C84 -104(3) . . . . ?
O23 Sr4 O24 C88 -158.8(18) . . . . ?
O12 Sr4 O24 C88 -83.1(18) . . . . ?
O14 Sr4 O24 C88 -57(2) 1_545 . . . ?
O28 Sr4 O24 C88 119.1(18) . . . . ?
O27 Sr4 O24 C88 34.3(18) . . . . ?
O26 Sr4 O24 C88 -12.9(18) . . . . ?
C91 Sr4 O24 C88 10.1(18) . . . . ?
Sr3 Sr4 O24 C88 -50.6(18) . . . . ?
O22 Sr3 O26 C91 -20.7(18) . . . . ?
O18 Sr3 O26 C91 -117.8(18) 1_546 . . . ?
O8 Sr3 O26 C91 -91.7(19) 1_545 . . . ?
O15 Sr3 O26 C91 72.2(18) 1_545 . . . ?
O11 Sr3 O26 C91 170.3(17) . . . . ?
O12 Sr3 O26 C91 143.2(18) . . . . ?
O14 Sr3 O26 C91 66.3(18) 1_545 . . . ?
C58 Sr3 O26 C91 63.6(18) 1_545 . . . ?
C50 Sr3 O26 C91 155.6(18) . . . . ?
Sr2 Sr3 O26 C91 -144.9(17) . . . . ?
Sr4 Sr3 O26 C91 105.4(18) . . . . ?
O22 Sr3 O26 Sr4 -126.1(3) . . . . ?
O18 Sr3 O26 Sr4 136.9(2) 1_546 . . . ?
O8 Sr3 O26 Sr4 162.9(6) 1_545 . . . ?
O15 Sr3 O26 Sr4 -33.2(3) 1_545 . . . ?
O11 Sr3 O26 Sr4 65.0(2) . . . . ?
O12 Sr3 O26 Sr4 37.8(2) . . . . ?
O14 Sr3 O26 Sr4 -39.1(2) 1_545 . . . ?
C58 Sr3 O26 Sr4 -41.8(3) 1_545 . . . ?
C50 Sr3 O26 Sr4 50.2(2) . . . . ?
Sr2 Sr3 O26 Sr4 109.70(18) . . . . ?
O23 Sr4 O26 C91 -160.3(9) . . . . ?
O24 Sr4 O26 C91 91.7(9) . . . . ?
O12 Sr4 O26 C91 166.9(9) . . . . ?
O14 Sr4 O26 C91 -109.8(9) 1_545 . . . ?
O28 Sr4 O26 C91 23.9(10) . . . . ?
O27 Sr4 O26 C91 -1.2(9) . . . . ?
Sr3 Sr4 O26 C91 -152.6(9) . . . . ?
O23 Sr4 O26 Sr3 -7.7(6) . . . . ?
O24 Sr4 O26 Sr3 -115.7(3) . . . . ?
O12 Sr4 O26 Sr3 -40.5(2) . . . . ?
O14 Sr4 O26 Sr3 42.8(2) 1_545 . . . ?
O28 Sr4 O26 Sr3 176.4(4) . . . . ?
O27 Sr4 O26 Sr3 151.4(5) . . . . ?
C91 Sr4 O26 Sr3 152.6(9) . . . . ?
O23 Sr4 O27 C91 140.1(12) . . . . ?
O24 Sr4 O27 C91 -85.4(10) . . . . ?
O12 Sr4 O27 C91 -11.4(10) . . . . ?
O14 Sr4 O27 C91 64.6(10) 1_545 . . . ?
O28 Sr4 O27 C91 -159.7(10) . . . . ?
O26 Sr4 O27 C91 1.1(8) . . . . ?
Sr3 Sr4 O27 C91 19.5(9) . . . . ?
C6 C1 C2 C3 6.5(12) . . . . ?
C10 C1 C2 C3 -167.5(8) . . . . ?
C6 C1 C2 C7 -175.0(8) . . . . ?
C10 C1 C2 C7 11.0(13) . . . . ?
C1 C2 C3 C4 -0.8(13) . . . . ?
C7 C2 C3 C4 -179.2(8) . . . . ?
C1 C2 C3 C18 179.9(8) . . . . ?
C7 C2 C3 C18 1.5(13) . . . . ?
C2 C3 C4 C5 -3.9(13) . . . . ?
C18 C3 C4 C5 175.4(8) . . . . ?
C2 C3 C4 C8 172.8(9) . . . . ?
C18 C3 C4 C8 -7.9(13) . . . . ?
C3 C4 C5 C6 2.8(13) . . . . ?
C8 C4 C5 C6 -174.0(8) . . . . ?
C3 C4 C5 C26 -176.3(8) . . . . ?
C8 C4 C5 C26 7.0(13) . . . . ?
C4 C5 C6 C1 2.8(13) . . . . ?
C26 C5 C6 C1 -178.1(8) . . . . ?
C4 C5 C6 C9 -178.5(8) . . . . ?
C26 C5 C6 C9 0.6(13) . . . . ?
C2 C1 C6 C5 -7.5(13) . . . . ?
C10 C1 C6 C5 166.8(8) . . . . ?
C2 C1 C6 C9 173.8(9) . . . . ?
C10 C1 C6 C9 -11.9(12) . . . . ?
C11 O1 C10 C1 177.7(8) . . . . ?
C2 C1 C10 O1 -92.9(10) . . . . ?
C6 C1 C10 O1 93.0(10) . . . . ?
C10 O1 C11 C16 10.4(14) . . . . ?
C10 O1 C11 C12 -168.7(9) . . . . ?
C16 C11 C12 C13 -1.7(17) . . . . ?
O1 C11 C12 C13 177.5(10) . . . . ?
C11 C12 C13 C14 1.3(18) . . . . ?
C12 C13 C14 C15 -1.5(17) . . . . ?
C12 C13 C14 C17 -177.3(10) . . . . ?
C13 C14 C15 C16 2.2(16) . . . . ?
C17 C14 C15 C16 178.1(10) . . . . ?
O1 C11 C16 C15 -176.7(9) . . . . ?
C12 C11 C16 C15 2.4(17) . . . . ?
C14 C15 C16 C11 -2.6(16) . . . . ?
Sr1 O2 C17 O3 -6.4(11) . . . . ?
Sr1 O2 C17 C14 170.6(9) . . . . ?
Sr1 O3 C17 O2 6.8(12) . . . . ?
Sr1 O3 C17 C14 -170.2(8) . . . . ?
C15 C14 C17 O2 -160.1(10) . . . . ?
C13 C14 C17 O2 15.8(17) . . . . ?
C15 C14 C17 O3 16.9(15) . . . . ?
C13 C14 C17 O3 -167.2(10) . . . . ?
C15 C14 C17 Sr1 -39(5) . . . . ?
C13 C14 C17 Sr1 137(4) . . . . ?
O19 Sr1 C17 O2 90.6(7) . . . . ?
O25 Sr1 C17 O2 10.7(7) . . . . ?
O3 Sr1 C17 O2 -173.5(11) . . . . ?
O9 Sr1 C17 O2 -147.8(16) 1_554 . . . ?
O17 Sr1 C17 O2 173.5(6) . . . . ?
O5 Sr1 C17 O2 -115.7(6) 1_564 . . . ?
O6 Sr1 C17 O2 -67.3(7) 1_564 . . . ?
C25 Sr1 C17 O2 -91.0(7) 1_564 . . . ?
Sr2 Sr1 C17 O2 -147.2(6) 1_564 . . . ?
O19 Sr1 C17 O3 -95.9(7) . . . . ?
O25 Sr1 C17 O3 -175.8(7) . . . . ?
O9 Sr1 C17 O3 26(2) 1_554 . . . ?
O17 Sr1 C17 O3 -12.9(7) . . . . ?
O5 Sr1 C17 O3 57.8(7) 1_564 . . . ?
O6 Sr1 C17 O3 106.3(7) 1_564 . . . ?
O2 Sr1 C17 O3 173.5(11) . . . . ?
C25 Sr1 C17 O3 82.5(7) 1_564 . . . ?
Sr2 Sr1 C17 O3 26.3(8) 1_564 . . . ?
O19 Sr1 C17 C14 -35(5) . . . . ?
O25 Sr1 C17 C14 -115(5) . . . . ?
O3 Sr1 C17 C14 60(4) . . . . ?
O9 Sr1 C17 C14 86(5) 1_554 . . . ?
O17 Sr1 C17 C14 47(5) . . . . ?
O5 Sr1 C17 C14 118(5) 1_564 . . . ?
O6 Sr1 C17 C14 167(5) 1_564 . . . ?
O2 Sr1 C17 C14 -126(5) . . . . ?
C25 Sr1 C17 C14 143(5) 1_564 . . . ?
Sr2 Sr1 C17 C14 87(5) 1_564 . . . ?
C19 O4 C18 C3 172.2(7) . . . . ?
C4 C3 C18 O4 75.7(10) . . . . ?
C2 C3 C18 O4 -105.0(9) . . . . ?
C18 O4 C19 C24 2.1(14) . . . . ?
C18 O4 C19 C20 -178.1(8) . . . . ?
C24 C19 C20 C21 -2.9(15) . . . . ?
O4 C19 C20 C21 177.4(8) . . . . ?
C19 C20 C21 C23 1.1(13) . . . . ?
C24 C22 C23 C21 2.6(17) . . . . ?
C24 C22 C23 C25 178.5(10) . . . . ?
C20 C21 C23 C22 -0.9(15) . . . . ?
C20 C21 C23 C25 -176.9(8) . . . . ?
O4 C19 C24 C22 -175.9(9) . . . . ?
C20 C19 C24 C22 4.4(17) . . . . ?
C23 C22 C24 C19 -4.3(18) . . . . ?
Sr1 O6 C25 O5 -1.4(10) 1_546 . . . ?
Sr1 O6 C25 C23 -177.1(8) 1_546 . . . ?
Sr2 O5 C25 O6 -106.8(10) . . . . ?
Sr1 O5 C25 O6 1.5(10) 1_546 . . . ?
Sr2 O5 C25 C23 69.1(12) . . . . ?
Sr1 O5 C25 C23 177.3(7) 1_546 . . . ?
Sr2 O5 C25 Sr1 -108.2(8) . . . 1_546 ?
C22 C23 C25 O6 9.3(15) . . . . ?
C21 C23 C25 O6 -174.8(9) . . . . ?
C22 C23 C25 O5 -166.6(9) . . . . ?
C21 C23 C25 O5 9.3(14) . . . . ?
C22 C23 C25 Sr1 -130(10) . . . 1_546 ?
C21 C23 C25 Sr1 46(11) . . . 1_546 ?
C27 O7 C26 C5 -177.7(8) . . . . ?
C6 C5 C26 O7 72.3(11) . . . . ?
C4 C5 C26 O7 -108.6(9) . . . . ?
C26 O7 C27 C32 -7.8(14) . . . . ?
C26 O7 C27 C28 170.0(9) . . . . ?
O7 C27 C28 C29 179.6(9) . . . . ?
C32 C27 C28 C29 -2.6(15) . . . . ?
C27 C28 C29 C30 0.6(15) . . . . ?
C28 C29 C30 C31 -0.4(15) . . . . ?
C28 C29 C30 C33 -179.3(9) . . . . ?
C29 C30 C31 C32 2.1(15) . . . . ?
C33 C30 C31 C32 -178.9(9) . . . . ?
O7 C27 C32 C31 -178.1(9) . . . . ?
C28 C27 C32 C31 4.2(15) . . . . ?
C30 C31 C32 C27 -3.9(16) . . . . ?
Sr3 O8 C33 O9 -121.7(16) 1_565 . . . ?
Sr2 O8 C33 O9 8.1(9) 1_565 . . . ?
Sr3 O8 C33 C30 60(2) 1_565 . . . ?
Sr2 O8 C33 C30 -169.8(7) 1_565 . . . ?
Sr3 O8 C33 Sr2 -129.8(17) 1_565 . . 1_565 ?
Sr1 O9 C33 O8 91.6(11) 1_556 . . . ?
Sr2 O9 C33 O8 -7.7(9) 1_565 . . . ?
Sr1 O9 C33 C30 -90.5(10) 1_556 . . . ?
Sr2 O9 C33 C30 170.2(7) 1_565 . . . ?
Sr1 O9 C33 Sr2 99.3(8) 1_556 . . 1_565 ?
C31 C30 C33 O8 -172.3(9) . . . . ?
C29 C30 C33 O8 6.7(13) . . . . ?
C31 C30 C33 O9 9.8(13) . . . . ?
C29 C30 C33 O9 -171.2(8) . . . . ?
C31 C30 C33 Sr2 115(5) . . . 1_565 ?
C29 C30 C33 Sr2 -66(5) . . . 1_565 ?
C39 C34 C35 C36 -4.9(13) . . . . ?
C43 C34 C35 C36 179.2(8) . . . . ?
C39 C34 C35 C40 176.2(8) . . . . ?
C43 C34 C35 C40 0.3(13) . . . . ?
C34 C35 C36 C37 -6.1(14) . . . . ?
C40 C35 C36 C37 172.8(9) . . . . ?
C34 C35 C36 C51 173.3(8) . . . . ?
C40 C35 C36 C51 -7.8(14) . . . . ?
C35 C36 C37 C38 13.2(14) . . . . ?
C51 C36 C37 C38 -166.2(8) . . . . ?
C35 C36 C37 C41 -168.9(8) . . . . ?
C51 C36 C37 C41 11.7(13) . . . . ?
C36 C37 C38 C39 -9.4(13) . . . . ?
C41 C37 C38 C39 172.7(8) . . . . ?
C36 C37 C38 C59 177.5(9) . . . . ?
C41 C37 C38 C59 -0.5(13) . . . . ?
C37 C38 C39 C34 -1.4(13) . . . . ?
C59 C38 C39 C34 172.1(8) . . . . ?
C37 C38 C39 C42 -179.9(8) . . . . ?
C59 C38 C39 C42 -6.4(12) . . . . ?
C35 C34 C39 C38 8.4(12) . . . . ?
C43 C34 C39 C38 -175.5(8) . . . . ?
C35 C34 C39 C42 -173.1(8) . . . . ?
C43 C34 C39 C42 3.0(12) . . . . ?
C44 O10 C43 C34 174.1(8) . . . . ?
C35 C34 C43 O10 91.8(10) . . . . ?
C39 C34 C43 O10 -84.1(10) . . . . ?
C43 O10 C44 C49 -1.6(14) . . . . ?
C43 O10 C44 C45 177.1(9) . . . . ?
C49 C44 C45 C46 -2.8(16) . . . . ?
O10 C44 C45 C46 178.5(9) . . . . ?
C44 C45 C46 C47 3.7(17) . . . . ?
C45 C46 C47 C48 -3.3(16) . . . . ?
C45 C46 C47 C50 177.8(10) . . . . ?
C46 C47 C48 C49 1.8(15) . . . . ?
C50 C47 C48 C49 -179.3(9) . . . . ?
O10 C44 C49 C48 -179.9(9) . . . . ?
C45 C44 C49 C48 1.5(16) . . . . ?
C47 C48 C49 C44 -1.0(15) . . . . ?
Sr2 O11 C50 O12 -115.2(14) . . . . ?
Sr3 O11 C50 O12 6.0(10) . . . . ?
Sr2 O11 C50 C47 69.8(18) . . . . ?
Sr3 O11 C50 C47 -169.0(7) . . . . ?
Sr2 O11 C50 Sr3 -121.2(15) . . . . ?
Sr4 O12 C50 O11 -133(2) . . . . ?
Sr3 O12 C50 O11 -5.9(9) . . . . ?
Sr4 O12 C50 C47 42(3) . . . . ?
Sr3 O12 C50 C47 169.2(7) . . . . ?
Sr4 O12 C50 Sr3 -127(3) . . . . ?
C48 C47 C50 O11 9.9(14) . . . . ?
C46 C47 C50 O11 -171.2(9) . . . . ?
C48 C47 C50 O12 -165.2(9) . . . . ?
C46 C47 C50 O12 13.6(14) . . . . ?
C48 C47 C50 Sr3 -77(4) . . . . ?
C46 C47 C50 Sr3 102(4) . . . . ?
O22 Sr3 C50 O11 -79(3) . . . . ?
O18 Sr3 C50 O11 54.3(5) 1_546 . . . ?
O26 Sr3 C50 O11 145.3(5) . . . . ?
O8 Sr3 C50 O11 -17.8(5) 1_545 . . . ?
O15 Sr3 C50 O11 -94.1(6) 1_545 . . . ?
O12 Sr3 C50 O11 174.2(9) . . . . ?
O14 Sr3 C50 O11 -143.1(5) 1_545 . . . ?
C58 Sr3 C50 O11 -118.2(6) 1_545 . . . ?
Sr2 Sr3 C50 O11 13.8(5) . . . . ?
Sr4 Sr3 C50 O11 -177.5(6) . . . . ?
O22 Sr3 C50 O12 107(3) . . . . ?
O18 Sr3 C50 O12 -119.9(6) 1_546 . . . ?
O26 Sr3 C50 O12 -28.9(6) . . . . ?
O8 Sr3 C50 O12 168.0(5) 1_545 . . . ?
O15 Sr3 C50 O12 91.8(6) 1_545 . . . ?
O11 Sr3 C50 O12 -174.2(9) . . . . ?
O14 Sr3 C50 O12 42.7(5) 1_545 . . . ?
C58 Sr3 C50 O12 67.6(6) 1_545 . . . ?
Sr2 Sr3 C50 O12 -160.4(6) . . . . ?
Sr4 Sr3 C50 O12 8.3(5) . . . . ?
O22 Sr3 C50 C47 14(7) . . . . ?
O18 Sr3 C50 C47 147(4) 1_546 . . . ?
O26 Sr3 C50 C47 -122(4) . . . . ?
O8 Sr3 C50 C47 75(4) 1_545 . . . ?
O15 Sr3 C50 C47 -1(4) 1_545 . . . ?
O11 Sr3 C50 C47 93(4) . . . . ?
O12 Sr3 C50 C47 -93(4) . . . . ?
O14 Sr3 C50 C47 -51(4) 1_545 . . . ?
C58 Sr3 C50 C47 -26(4) 1_545 . . . ?
Sr2 Sr3 C50 C47 106(4) . . . . ?
Sr4 Sr3 C50 C47 -85(4) . . . . ?
C52 O13 C51 C36 -162.9(8) . . . . ?
C35 C36 C51 O13 88.4(10) . . . . ?
C37 C36 C51 O13 -92.2(10) . . . . ?
C51 O13 C52 C57 176.9(9) . . . . ?
C51 O13 C52 C53 -0.6(15) . . . . ?
C57 C52 C53 C54 -0.8(18) . . . . ?
O13 C52 C53 C54 176.5(10) . . . . ?
C52 C53 C54 C55 -0.8(18) . . . . ?
C53 C54 C55 C56 2.9(18) . . . . ?
C53 C54 C55 C58 -174.1(10) . . . . ?
C57 C56 C55 C54 -3.4(17) . . . . ?
C57 C56 C55 C58 173.5(10) . . . . ?
Sr4 O14 C58 O15 66.6(18) 1_565 . . . ?
Sr3 O14 C58 O15 -24.4(11) 1_565 . . . ?
Sr4 O14 C58 C55 -115.4(11) 1_565 . . . ?
Sr3 O14 C58 C55 153.6(9) 1_565 . . . ?
Sr4 O14 C58 Sr3 91.0(11) 1_565 . . 1_565 ?
Sr3 O15 C58 O14 26.2(12) 1_565 . . . ?
Sr3 O15 C58 C55 -151.9(8) 1_565 . . . ?
C54 C55 C58 O14 0.7(17) . . . . ?
C56 C55 C58 O14 -176.2(11) . . . . ?
C54 C55 C58 O15 178.8(10) . . . . ?
C56 C55 C58 O15 2.0(15) . . . . ?
C54 C55 C58 Sr3 106.8(19) . . . 1_565 ?
C56 C55 C58 Sr3 -70(2) . . . 1_565 ?
C53 C52 C57 C56 0.2(17) . . . . ?
O13 C52 C57 C56 -177.3(9) . . . . ?
C55 C56 C57 C52 1.8(17) . . . . ?
C60 O16 C59 C38 -153.6(8) . . . . ?
C37 C38 C59 O16 108.4(9) . . . . ?
C39 C38 C59 O16 -65.0(10) . . . . ?
C59 O16 C60 C65 -14.3(14) . . . . ?
C59 O16 C60 C61 166.9(9) . . . . ?
O16 C60 C61 C62 -177.6(9) . . . . ?
C65 C60 C61 C62 3.5(16) . . . . ?
C60 C61 C62 C63 0.1(15) . . . . ?
C61 C62 C63 C64 -2.9(14) . . . . ?
C61 C62 C63 C66 173.3(9) . . . . ?
C62 C63 C64 C65 2.3(14) . . . . ?
C66 C63 C64 C65 -173.8(8) . . . . ?
O16 C60 C65 C64 177.2(9) . . . . ?
C61 C60 C65 C64 -4.1(15) . . . . ?
C63 C64 C65 C60 1.1(14) . . . . ?
Sr3 O18 C66 O17 82.5(12) 1_564 . . . ?
Sr2 O18 C66 O17 -15.7(9) 1_564 . . . ?
Sr3 O18 C66 C63 -98.4(10) 1_564 . . . ?
Sr2 O18 C66 C63 163.5(7) 1_564 . . . ?
Sr3 O18 C66 Sr2 98.1(8) 1_564 . . 1_564 ?
Sr1 O17 C66 O18 -130(2) . . . . ?
Sr2 O17 C66 O18 16.1(9) 1_564 . . . ?
Sr1 O17 C66 C63 50(3) . . . . ?
Sr2 O17 C66 C63 -163.1(7) 1_564 . . . ?
Sr1 O17 C66 Sr2 -146(3) . . . 1_564 ?
C64 C63 C66 O18 -5.6(13) . . . . ?
C62 C63 C66 O18 178.4(8) . . . . ?
C64 C63 C66 O17 173.6(8) . . . . ?
C62 C63 C66 O17 -2.4(13) . . . . ?
C64 C63 C66 Sr2 90(3) . . . 1_564 ?
C62 C63 C66 Sr2 -86(3) . . . 1_564 ?
Sr1 O19 C68 N1 99(5) . . . . ?
Sr1 O19 C68 C67 -68(5) . . . . ?
C69 N1 C68 O19 0(4) . . . . ?
C70 N1 C68 O19 -166(3) . . . . ?
C69 N1 C68 C67 166(3) . . . . ?
C70 N1 C68 C67 -1(5) . . . . ?
C73 N3 C72 O21 3(2) . . . . ?
C74 N3 C72 O21 -178.2(11) . . . . ?
C73 N3 C72 C71 -175.3(11) . . . . ?
C74 N3 C72 C71 3(2) . . . . ?
Sr2 O21 C72 N3 -126.4(14) . . . . ?
Sr2 O21 C72 C71 52.4(18) . . . . ?
Sr2 O20 C76 N2 39(5) . . . . ?
Sr2 O20 C76 C75 -139(3) . . . . ?
C78 N2 C76 O20 3(2) . . . . ?
C77 N2 C76 O20 -175.8(14) . . . . ?
C78 N2 C76 C75 -179.5(13) . . . . ?
C77 N2 C76 C75 2(2) . . . . ?
C81 N4 C80 O22 177.2(14) . . . . ?
C82 N4 C80 O22 0(2) . . . . ?
C81 N4 C80 C79 1(2) . . . . ?
C82 N4 C80 C79 -176.8(14) . . . . ?
Sr3 O22 C80 N4 -122.6(19) . . . . ?
Sr3 O22 C80 C79 54(3) . . . . ?
C86 N5 C84 O23 176.5(17) . . . . ?
C85 N5 C84 O23 -14(3) . . . . ?
C86 N5 C84 C83 2(3) . . . . ?
C85 N5 C84 C83 171.6(14) . . . . ?
Sr4 O23 C84 N5 129(3) . . . . ?
Sr4 O23 C84 C83 -57(3) . . . . ?
C90 N6 C88 O24 -179.4(13) . . . . ?
C89 N6 C88 O24 1(2) . . . . ?
C90 N6 C88 C87 -1(2) . . . . ?
C89 N6 C88 C87 179.8(12) . . . . ?
Sr4 O24 C88 N6 170.3(11) . . . . ?
Sr4 O24 C88 C87 -8(3) . . . . ?
Sr3 O26 C91 O27 -103(2) . . . . ?
Sr4 O26 C91 O27 2.0(15) . . . . ?
Sr3 O26 C91 C92 79(2) . . . . ?
Sr4 O26 C91 C92 -176.0(15) . . . . ?
Sr3 O26 C91 Sr4 -105.1(16) . . . . ?
Sr4 O27 C91 O26 -2.2(16) . . . . ?
Sr4 O27 C91 C92 175.9(14) . . . . ?
O23 Sr4 C91 O26 47.1(17) . . . . ?
O24 Sr4 C91 O26 -87.7(8) . . . . ?
O12 Sr4 C91 O26 -12.3(8) . . . . ?
O14 Sr4 C91 O26 64.5(8) 1_545 . . . ?
O28 Sr4 C91 O26 -160.8(8) . . . . ?
O27 Sr4 C91 O26 177.9(16) . . . . ?
Sr3 Sr4 C91 O26 20.0(7) . . . . ?
O23 Sr4 C91 O27 -130.7(13) . . . . ?
O24 Sr4 C91 O27 94.5(10) . . . . ?
O12 Sr4 C91 O27 169.8(9) . . . . ?
O14 Sr4 C91 O27 -113.3(10) 1_545 . . . ?
O28 Sr4 C91 O27 21.3(10) . . . . ?
O26 Sr4 C91 O27 -177.9(16) . . . . ?
Sr3 Sr4 C91 O27 -157.9(10) . . . . ?
O23 Sr4 C91 C92 -166(10) . . . . ?
O24 Sr4 C91 C92 59(10) . . . . ?
O12 Sr4 C91 C92 134(10) . . . . ?
O14 Sr4 C91 C92 -149(10) 1_545 . . . ?
O28 Sr4 C91 C92 -14(10) . . . . ?
O27 Sr4 C91 C92 -36(10) . . . . ?
O26 Sr4 C91 C92 146(11) . . . . ?
Sr3 Sr4 C91 C92 166(10) . . . . ?

_diffrn_measured_fraction_theta_max 0.991
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.991
_refine_diff_density_max         1.889
_refine_diff_density_min         -0.581
_refine_diff_density_rms         0.107

# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 0.189 0.948 0.497 11 1 ' '
2 0.500 0.500 0.000 727 201 ' '
3 0.286 0.771 0.338 8 1 ' '
4 0.446 0.316 0.741 18 4 ' '
5 0.554 0.684 0.259 18 3 ' '
6 0.714 0.229 0.662 8 2 ' '
7 0.811 0.052 0.503 11 2 ' '
_platon_squeeze_details          ?
####################################################################### 
# 
# 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_Ba-TCMTB
_database_code_depnum_ccdc_archive 'CCDC 1499886'
_audit_update_record             
;
2016-10-03 deposited with the CCDC.
2016-10-31 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C188 H234 Ba9 N20 O68'
_chemical_formula_weight         5098.00

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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ba Ba -0.3244 2.2819 '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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   19.519(4)
_cell_length_b                   19.943(3)
_cell_length_c                   32.106(7)
_cell_angle_alpha                76.687(14)
_cell_angle_beta                 83.425(15)
_cell_angle_gamma                61.034(9)
_cell_volume                     10641(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    20293
_cell_measurement_theta_min      2.2
_cell_measurement_theta_max      29.1

_exptl_crystal_description       Block
_exptl_crystal_colour            Colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.591
_exptl_crystal_F_000             5100
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.170
_exptl_crystal_size_mid          0.050
_exptl_crystal_size_min          0.040
_exptl_absorpt_coefficient_mu    1.725
_shelx_estimated_absorpt_T_min   0.758
_shelx_estimated_absorpt_T_max   0.934
_exptl_absorpt_correction_type   Multi-scan
_exptl_absorpt_correction_T_min  0.7581
_exptl_absorpt_correction_T_max  0.9342
_exptl_absorpt_process_details   'NUMABS (Rigaku, 1999)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Rigaku Saturn724+'
_diffrn_measurement_method       ω
_diffrn_detector_area_resol_mean 28.5714
_diffrn_reflns_number            81305
_diffrn_reflns_av_unetI/netI     0.1059
_diffrn_reflns_av_R_equivalents  0.0604
_diffrn_reflns_limit_h_min       -23
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_l_min       -30
_diffrn_reflns_limit_l_max       38
_diffrn_reflns_theta_min         2.294
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_full        25.000
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.992
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.992
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.992
_reflns_number_total             37203
_reflns_number_gt                25246
_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       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    ?
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'CrystalStructure 4.0 (Rigaku, 2010)'
_computing_publication_material  'CrystalStructure 4.0'
_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)+(0.0167P)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_number_reflns         37203
_refine_ls_number_parameters     2569
_refine_ls_number_restraints     3377
_refine_ls_R_factor_all          0.0448
_refine_ls_R_factor_gt           0.0308
_refine_ls_wR_factor_ref         0.0637
_refine_ls_wR_factor_gt          0.0597
_refine_ls_goodness_of_fit_ref   0.720
_refine_ls_restrained_S_all      0.734
_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
Ba1 Ba 0.55791(2) 0.74026(2) 0.06966(2) 0.02888(7) Uani 1 1 d . U . . .
Ba2 Ba 0.70829(2) 0.68652(2) 0.16930(2) 0.02570(7) Uani 1 1 d . U . . .
Ba3 Ba 0.61014(2) 0.66507(2) 0.29629(2) 0.03670(8) Uani 1 1 d . U . . .
Ba4 Ba 0.68978(2) 0.71711(2) 0.39634(2) 0.03539(8) Uani 1 1 d . U . . .
Ba5 Ba 0.66409(2) 0.62086(2) 0.52296(2) 0.02788(7) Uani 1 1 d . U . . .
Ba6 Ba 0.77694(2) 0.61500(2) 0.63039(2) 0.02983(7) Uani 1 1 d . U . . .
Ba7 Ba 0.65523(2) 0.60195(2) 0.75231(2) 0.04097(8) Uani 1 1 d . U . . .
Ba8 Ba 0.63878(2) 0.72576(2) 0.84305(2) 0.03713(8) Uani 1 1 d . U . . .
Ba9 Ba 1.70043(2) -0.38530(2) 0.97645(2) 0.03299(7) Uani 1 1 d . U . . .
O1 O 0.19351(18) 0.94690(16) 0.19868(9) 0.0376(8) Uani 1 1 d . U . . .
O2 O -0.12102(18) 1.24315(17) 0.16029(9) 0.0426(8) Uani 1 1 d . U . . .
O3 O -0.08916(18) 0.88962(16) 0.22039(9) 0.0406(8) Uani 1 1 d . U . . .
O4 O 0.56247(18) 0.74177(16) 0.21672(9) 0.0384(8) Uani 1 1 d . U . . .
O5 O 0.55167(17) 0.77445(15) 0.14682(8) 0.0319(7) Uani 1 1 d . U . . .
O6 O -0.26729(16) 0.69064(14) 0.25095(8) 0.0262(7) Uani 1 1 d . U . . .
O7 O -0.30473(17) 0.73970(15) 0.31053(8) 0.0339(8) Uani 1 1 d . U . . .
O8 O -0.34667(17) 1.58568(15) 0.06087(8) 0.0335(7) Uani 1 1 d . U . . .
O9 O -0.32606(17) 1.60799(15) 0.12182(8) 0.0351(8) Uani 1 1 d . U . . .
O10 O 0.86632(19) 0.22087(17) 0.42923(9) 0.0448(9) Uani 1 1 d . U . . .
O11 O 0.94217(17) -0.13043(15) 0.45562(8) 0.0335(7) Uani 1 1 d . U . . .
O12 O 1.2040(2) -0.02618(19) 0.44636(11) 0.0632(11) Uani 1 1 d . U . . .
O13 O 0.67660(16) 0.59181(14) 0.37424(8) 0.0293(7) Uani 1 1 d . U . . .
O14 O 0.69886(16) 0.57569(14) 0.44288(8) 0.0282(7) Uani 1 1 d . U . . .
O15 O 0.76435(18) -0.32635(16) 0.47345(9) 0.0421(8) Uani 1 1 d . U . . .
O16 O 0.77088(16) -0.33034(14) 0.54245(8) 0.0303(7) Uani 1 1 d . U . . .
O17 O 0.5738(2) 0.74267(19) 0.45389(10) 0.0595(10) Uani 1 1 d . U . . .
O18 O 0.5518(2) 0.78317(19) 0.51448(11) 0.0634(10) Uani 1 1 d . U . . .
O19 O 0.26345(18) 0.83388(15) 0.65467(8) 0.0349(8) Uani 1 1 d . U . . .
O20 O -0.00382(17) 0.78450(15) 0.72064(8) 0.0320(7) Uani 1 1 d . U . . .
O21 O -0.04609(17) 1.14438(15) 0.66857(8) 0.0325(7) Uani 1 1 d . U . . .
O22 O 0.63353(18) 0.65923(16) 0.66871(9) 0.0421(8) Uani 1 1 d . U . . .
O23 O 0.62199(16) 0.65661(15) 0.60103(8) 0.0305(7) Uani 1 1 d . U . . .
O24 O -0.26992(18) 0.68374(15) 0.77330(9) 0.0377(8) Uani 1 1 d . U . . .
O25 O -0.22626(17) 0.64069(15) 0.71268(8) 0.0345(8) Uani 1 1 d . U . . .
O26 O -0.2678(2) 1.46602(18) 0.55000(10) 0.0582(9) Uani 1 1 d . U . . .
O27 O -0.21742(17) 1.50874(16) 0.59008(8) 0.0356(8) Uani 1 1 d . U . . .
O28 O 0.88734(18) 0.21446(16) 0.92191(9) 0.0388(8) Uani 1 1 d . U . . .
O29 O 1.20094(19) -0.04442(16) 0.93362(9) 0.0384(8) Uani 1 1 d . U . . .
O30 O 0.92295(18) -0.13265(16) 0.97440(8) 0.0368(8) Uani 1 1 d . U . . .
O31 O 0.68297(18) 0.57243(16) 0.83824(9) 0.0401(8) Uani 1 1 d . U . . .
O32 O 0.72828(17) 0.58172(15) 0.89521(8) 0.0352(8) Uani 1 1 d . U . . .
O33 O 1.56600(18) -0.28223(16) 0.92066(9) 0.0375(8) Uani 1 1 d . U . . .
O34 O 1.55151(18) -0.26636(15) 0.98732(9) 0.0386(8) Uani 1 1 d . U . . .
O35 O 0.69353(16) -0.24838(14) 1.08379(8) 0.0284(7) Uani 1 1 d . U . . .
O36 O 0.69750(16) -0.28281(15) 1.02224(8) 0.0295(7) Uani 1 1 d . U . . .
O37 O 0.49484(18) 0.89667(17) 0.04612(9) 0.0407(8) Uani 1 1 d . U . . .
O38 O 0.4553(2) 0.68601(19) 0.11795(10) 0.0568(10) Uani 1 1 d . U . . .
O39 O 0.3264(3) 0.7430(2) 0.11794(12) 0.0839(12) Uani 1 1 d . U . . .
O40 O 0.3901(2) 0.79188(19) 0.07057(10) 0.0604(10) Uani 1 1 d . U . . .
O41 O 0.68851(18) 0.82972(17) 0.16528(9) 0.0425(8) Uani 1 1 d . U . . .
O42 O 0.7165(2) 0.56240(19) 0.23048(10) 0.0581(10) Uani 1 1 d . U . . .
O43 O 0.6681(2) 0.51383(19) 0.28607(11) 0.0643(11) Uani 1 1 d . U . . .
O44 O 0.7772(3) 0.4360(2) 0.25558(12) 0.0922(13) Uani 1 1 d . U . . .
O45 O 0.4972(3) 0.8392(3) 0.29417(17) 0.1378(19) Uani 1 1 d . U . . .
O46 O 0.5224(3) 0.8857(3) 0.34471(14) 0.1205(15) Uani 1 1 d . U . . .
O47 O 0.5403(2) 0.7664(2) 0.35314(12) 0.0807(11) Uani 1 1 d . U . . .
O48 O 0.5243(2) 0.6155(2) 0.52143(12) 0.0760(11) Uani 1 1 d D U . . .
O49 O 0.8426(2) 0.63385(17) 0.37347(10) 0.0533(10) Uani 1 1 d . U . . .
O50 O 0.6795(2) 0.8566(2) 0.38746(11) 0.0734(12) Uani 1 1 d . U . . .
O51 O 0.4713(3) 0.6605(2) 0.30360(14) 0.0976(15) Uani 1 1 d D U . . .
O53 O 0.8660(2) 0.60747(17) 0.16253(9) 0.0525(9) Uani 1 1 d . U . . .
O54 O 0.7341(2) 0.7682(2) 0.61997(10) 0.0576(9) Uani 1 1 d . U . . .
O55 O 0.9273(2) 0.58244(18) 0.61593(10) 0.0604(10) Uani 1 1 d D U . . .
O56 O 0.7778(3) 0.4968(2) 0.70046(13) 0.0878(14) Uani 1 1 d . U . . .
O57 O 0.8000(3) 0.4623(3) 0.76680(15) 0.1176(14) Uani 1 1 d . U . . .
O58 O 0.8919(3) 0.3992(3) 0.72974(14) 0.1252(15) Uani 1 1 d . U . . .
O59 O 0.4820(2) 0.79541(18) 0.82083(10) 0.0550(10) Uani 1 1 d . U . . .
O60 O 0.5589(2) 0.75949(18) 0.76568(10) 0.0531(10) Uani 1 1 d . U . . .
O61 O 0.4296(2) 0.8383(2) 0.75792(12) 0.0788(11) Uani 1 1 d . U . . .
O62 O 0.6153(2) 0.8691(2) 0.81200(11) 0.0761(11) Uani 1 1 d . U . . .
O63 O 0.5145(3) 0.6361(2) 0.79388(12) 0.0891(14) Uani 1 1 d D U . . .
O65 O 1.8294(2) -0.3624(2) 0.93098(11) 0.0621(10) Uani 1 1 d . U . . .
O66 O 1.7154(2) -0.26824(17) 0.90925(9) 0.0441(9) Uani 1 1 d . U . . .
O67 O 1.8102(2) -0.2976(2) 0.86657(12) 0.0839(12) Uani 1 1 d . U . . .
O68 O 0.5774(3) 0.5396(2) 0.72026(15) 0.1120(16) Uani 1 1 d D U . . .
N1 N 0.4243(3) 1.0179(3) 0.05496(13) 0.0613(13) Uani 1 1 d . U . . .
N2 N 0.3910(3) 0.7392(3) 0.10062(15) 0.0677(13) Uani 1 1 d . U . . .
N3 N 0.6249(3) 0.9380(3) 0.18954(15) 0.0756(15) Uani 1 1 d . U . . .
N4 N 0.9866(3) 0.5169(3) 0.17250(14) 0.0750(15) Uani 1 1 d . U . . .
N5 N 0.7181(3) 0.5058(3) 0.25740(14) 0.0636(12) Uani 1 1 d . U . . .
N6 N 0.5102(3) 0.8353(3) 0.33387(18) 0.0902(13) Uani 1 1 d . U . . .
N7 N 0.9047(3) 0.5709(2) 0.31970(13) 0.0531(12) Uani 1 1 d . U . . .
N8 N 0.6376(3) 0.9825(3) 0.38414(17) 0.0857(16) Uani 1 1 d . U . . .
N9 N 0.4129(5) 0.6523(4) 0.4881(2) 0.154(3) Uani 1 1 d D U . . .
N10 N 1.0195(4) 0.5781(3) 0.57090(18) 0.1089(18) Uani 1 1 d D U . . .
N11 N 0.6360(3) 0.8833(3) 0.59875(15) 0.0837(13) Uani 1 1 d . U . . .
N12 N 0.4799(3) 0.5450(3) 0.82885(16) 0.0981(18) Uani 1 1 d D U . . .
N13 N 0.8240(4) 0.4586(4) 0.7278(2) 0.1089(15) Uani 1 1 d . U . . .
N14 N 0.4900(3) 0.7973(3) 0.78145(14) 0.0604(12) Uani 1 1 d . U . . .
N15 N 0.6507(4) 0.9285(3) 0.75518(19) 0.1024(19) Uani 1 1 d . U . . .
N17 N 1.7866(3) -0.3100(3) 0.90362(15) 0.0593(11) Uani 1 1 d . U . . .
N18 N 0.3481(4) 0.6847(4) 0.2756(2) 0.134(2) Uani 1 1 d D U . . .
N19 N 0.4879(5) 0.5458(4) 0.6761(2) 0.149(3) Uani 1 1 d D U . . .
C1 C 0.0618(2) 0.9946(2) 0.17693(12) 0.0254(10) Uani 1 1 d . U . . .
C2 C 0.0140(3) 1.0714(2) 0.15819(12) 0.0252(10) Uani 1 1 d . U . . .
C3 C -0.0633(3) 1.1048(2) 0.16413(12) 0.0271(9) Uani 1 1 d . U . . .
C4 C -0.0981(3) 1.0629(2) 0.19118(12) 0.0261(10) Uani 1 1 d . U . . .
C5 C -0.0518(2) 0.9880(2) 0.21251(12) 0.0227(10) Uani 1 1 d . U . . .
C6 C 0.0291(3) 0.9514(2) 0.20413(12) 0.0285(10) Uani 1 1 d . U . . .
C7 C 0.0501(3) 1.1234(2) 0.13307(12) 0.0371(12) Uani 1 1 d . U . . .
H7A H 0.1070 1.0914 0.1311 0.056 Uiso 1 1 calc R U . . .
H7B H 0.0279 1.1461 0.1042 0.056 Uiso 1 1 calc R U . . .
H7C H 0.0382 1.1655 0.1480 0.056 Uiso 1 1 calc R U . . .
C8 C -0.1866(2) 1.1007(2) 0.19943(12) 0.0330(11) Uani 1 1 d . U . . .
H8A H -0.2119 1.1538 0.1821 0.049 Uiso 1 1 calc R U . . .
H8B H -0.2077 1.0695 0.1917 0.049 Uiso 1 1 calc R U . . .
H8C H -0.1969 1.1030 0.2298 0.049 Uiso 1 1 calc R U . . .
C9 C 0.0817(3) 0.8675(2) 0.22513(12) 0.0376(12) Uani 1 1 d . U . . .
H9A H 0.0501 0.8458 0.2430 0.056 Uiso 1 1 calc R U . . .
H9B H 0.1088 0.8367 0.2030 0.056 Uiso 1 1 calc R U . . .
H9C H 0.1203 0.8656 0.2430 0.056 Uiso 1 1 calc R U . . .
C10 C 0.1464(3) 0.9557(2) 0.16495(13) 0.0333(11) Uani 1 1 d . U . . .
H10A H 0.1614 0.9037 0.1591 0.040 Uiso 1 1 calc R U . . .
H10B H 0.1556 0.9875 0.1385 0.040 Uiso 1 1 calc R U . . .
C11 C 0.2713(3) 0.9074(2) 0.19356(14) 0.0374(12) Uani 1 1 d . U . . .
C12 C 0.3163(3) 0.8766(2) 0.22949(14) 0.0426(13) Uani 1 1 d . U . . .
H12 H 0.2920 0.8851 0.2565 0.051 Uiso 1 1 calc R U . . .
C13 C 0.3968(3) 0.8333(2) 0.22695(14) 0.0423(13) Uani 1 1 d . U . . .
H13 H 0.4263 0.8085 0.2527 0.051 Uiso 1 1 calc R U . . .
C14 C 0.4365(3) 0.8246(2) 0.18761(13) 0.0319(11) Uani 1 1 d . U . . .
C15 C 0.3894(3) 0.8610(2) 0.15209(14) 0.0359(12) Uani 1 1 d . U . . .
H15 H 0.4138 0.8595 0.1247 0.043 Uiso 1 1 calc R U . . .
C16 C 0.3090(3) 0.8996(2) 0.15384(15) 0.0446(13) Uani 1 1 d . U . . .
H16 H 0.2792 0.9208 0.1283 0.054 Uiso 1 1 calc R U . . .
C17 C 0.5210(3) 0.7777(2) 0.18349(13) 0.0307(11) Uani 1 1 d . U . . .
C18 C -0.0853(3) 0.9427(2) 0.24321(12) 0.0320(11) Uani 1 1 d . U . . .
H18A H -0.0514 0.9130 0.2687 0.038 Uiso 1 1 calc R U . . .
H18B H -0.1382 0.9784 0.2526 0.038 Uiso 1 1 calc R U . . .
C19 C -0.1284(3) 0.8490(2) 0.23730(14) 0.0352(11) Uani 1 1 d . U . . .
C20 C -0.1794(3) 0.8657(2) 0.27319(13) 0.0381(12) Uani 1 1 d . U . . .
H20 H -0.1825 0.9019 0.2890 0.046 Uiso 1 1 calc R U . . .
C21 C -0.2244(3) 0.8276(2) 0.28447(13) 0.0349(11) Uani 1 1 d . U . . .
H21 H -0.2624 0.8415 0.3066 0.042 Uiso 1 1 calc R U . . .
C22 C -0.2149(2) 0.7702(2) 0.26403(12) 0.0249(10) Uani 1 1 d . U . . .
C23 C -0.1629(2) 0.7544(2) 0.22935(12) 0.0274(10) Uani 1 1 d . U . . .
H23 H -0.1579 0.7165 0.2143 0.033 Uiso 1 1 calc R U . . .
C24 C -0.1189(2) 0.7926(2) 0.21662(12) 0.0281(10) Uani 1 1 d . U . . .
H24 H -0.0824 0.7798 0.1937 0.034 Uiso 1 1 calc R U . . .
C25 C -0.2651(2) 0.7295(2) 0.27598(12) 0.0247(10) Uani 1 1 d . U . . .
C26 C -0.1155(3) 1.1860(2) 0.13787(13) 0.0368(10) Uani 1 1 d . U . . .
H26A H -0.0925 1.1928 0.1091 0.044 Uiso 1 1 calc R U . . .
H26B H -0.1682 1.1922 0.1345 0.044 Uiso 1 1 calc R U . . .
C27 C -0.1647(3) 1.3195(3) 0.14148(14) 0.0358(12) Uani 1 1 d . U . . .
C28 C -0.2056(3) 1.3451(3) 0.10299(14) 0.0486(14) Uani 1 1 d . U . . .
H28 H -0.2019 1.3084 0.0874 0.058 Uiso 1 1 calc R U . . .
C29 C -0.2518(3) 1.4251(3) 0.08782(14) 0.0416(12) Uani 1 1 d . U . . .
H29 H -0.2787 1.4430 0.0614 0.050 Uiso 1 1 calc R U . . .
C30 C -0.2585(3) 1.4781(2) 0.11088(13) 0.0310(11) Uani 1 1 d . U . . .
C31 C -0.2172(3) 1.4513(2) 0.14968(13) 0.0354(11) Uani 1 1 d . U . . .
H31 H -0.2215 1.4872 0.1661 0.043 Uiso 1 1 calc R U . . .
C32 C -0.1711(3) 1.3734(2) 0.16308(13) 0.0363(12) Uani 1 1 d . U . . .
H32 H -0.1421 1.3556 0.1887 0.044 Uiso 1 1 calc R U . . .
C33 C -0.3132(3) 1.5645(2) 0.09653(13) 0.0301(11) Uani 1 1 d . U . . .
C34 C 0.9461(3) 0.0979(2) 0.41195(12) 0.0300(11) Uani 1 1 d . U . . .
C35 C 0.9200(3) 0.0468(2) 0.43630(12) 0.0310(11) Uani 1 1 d . U . . .
C36 C 0.9731(3) -0.0286(2) 0.45641(12) 0.0297(11) Uani 1 1 d . U . . .
C37 C 1.0501(3) -0.0523(2) 0.44987(12) 0.0301(11) Uani 1 1 d . U . . .
C38 C 1.0790(3) -0.0030(2) 0.42564(13) 0.0355(10) Uani 1 1 d . U . . .
C39 C 1.0242(3) 0.0747(2) 0.40716(12) 0.0305(11) Uani 1 1 d . U . . .
C40 C 0.8309(3) 0.0745(2) 0.44093(12) 0.0353(12) Uani 1 1 d . U . . .
H40A H 0.8020 0.1284 0.4250 0.053 Uiso 1 1 calc R U . . .
H40B H 0.8182 0.0404 0.4295 0.053 Uiso 1 1 calc R U . . .
H40C H 0.8161 0.0724 0.4712 0.053 Uiso 1 1 calc R U . . .
C41 C 1.1118(3) -0.1348(2) 0.47137(12) 0.0384(12) Uani 1 1 d . U . . .
H41A H 1.1644 -0.1417 0.4630 0.058 Uiso 1 1 calc R U . . .
H41B H 1.1062 -0.1408 0.5025 0.058 Uiso 1 1 calc R U . . .
H41C H 1.1041 -0.1743 0.4622 0.058 Uiso 1 1 calc R U . . .
C42 C 1.0524(2) 0.1311(2) 0.38521(12) 0.0320(11) Uani 1 1 d . U . . .
H42A H 1.1098 0.1043 0.3847 0.048 Uiso 1 1 calc R U . . .
H42B H 1.0326 0.1522 0.3558 0.048 Uiso 1 1 calc R U . . .
H42C H 1.0334 0.1740 0.4006 0.048 Uiso 1 1 calc R U . . .
C43 C 0.8853(2) 0.1814(2) 0.39434(12) 0.0280(10) Uani 1 1 d . U . . .
H43A H 0.9070 0.2060 0.3700 0.034 Uiso 1 1 calc R U . . .
H43B H 0.8383 0.1827 0.3846 0.034 Uiso 1 1 calc R U . . .
C44 C 0.8187(3) 0.3014(2) 0.42190(13) 0.0307(11) Uani 1 1 d . U . . .
C45 C 0.7909(2) 0.3486(2) 0.38324(12) 0.0288(10) Uani 1 1 d . U . . .
H45 H 0.7993 0.3268 0.3586 0.035 Uiso 1 1 calc R U . . .
C46 C 0.7503(2) 0.4283(2) 0.38023(12) 0.0260(10) Uani 1 1 d . U . . .
H46 H 0.7291 0.4607 0.3533 0.031 Uiso 1 1 calc R U . . .
C47 C 0.7392(2) 0.4635(2) 0.41470(12) 0.0241(10) Uani 1 1 d . U . . .
C48 C 0.7686(2) 0.4134(2) 0.45452(12) 0.0274(10) Uani 1 1 d . U . . .
H48 H 0.7616 0.4344 0.4793 0.033 Uiso 1 1 calc R U . . .
C49 C 0.8076(3) 0.3335(2) 0.45717(13) 0.0347(11) Uani 1 1 d . U . . .
H49 H 0.8272 0.3000 0.4841 0.042 Uiso 1 1 calc R U . . .
C50 C 0.7023(2) 0.5487(2) 0.41069(13) 0.0267(10) Uani 1 1 d . U . . .
C51 C 0.9466(3) -0.0845(2) 0.48324(12) 0.0329(11) Uani 1 1 d . U . . .
H51A H 0.9842 -0.1192 0.5067 0.040 Uiso 1 1 calc R U . . .
H51B H 0.8946 -0.0552 0.4960 0.040 Uiso 1 1 calc R U . . .
C52 C 0.9079(3) -0.1758(2) 0.47046(13) 0.0313(11) Uani 1 1 d . U . . .
C53 C 0.8777(3) -0.1844(2) 0.51115(13) 0.0347(11) Uani 1 1 d . U . . .
H53 H 0.8804 -0.1577 0.5314 0.042 Uiso 1 1 calc R U . . .
C54 C 0.8424(3) -0.2342(2) 0.52231(13) 0.0329(11) Uani 1 1 d . U . . .
H54 H 0.8240 -0.2428 0.5507 0.039 Uiso 1 1 calc R U . . .
C55 C 0.8345(3) -0.2701(2) 0.49269(13) 0.0315(11) Uani 1 1 d . U . . .
C56 C 0.8655(3) -0.2588(2) 0.45187(13) 0.0372(12) Uani 1 1 d . U . . .
H56 H 0.8617 -0.2838 0.4310 0.045 Uiso 1 1 calc R U . . .
C57 C 0.9006(3) -0.2131(2) 0.44139(14) 0.0373(12) Uani 1 1 d . U . . .
H57 H 0.9209 -0.2066 0.4133 0.045 Uiso 1 1 calc R U . . .
C58 C 0.7860(3) -0.3118(2) 0.50381(14) 0.0309(11) Uani 1 1 d . U . . .
C59 C 1.1705(3) -0.0362(3) 0.41147(14) 0.0448(11) Uani 1 1 d . U . . .
H59A H 1.1947 -0.0919 0.4095 0.054 Uiso 1 1 calc R U . . .
H59B H 1.1765 -0.0054 0.3837 0.054 Uiso 1 1 calc R U . . .
C60 C 1.2859(4) -0.0719(3) 0.45046(18) 0.0683(17) Uani 1 1 d . U . . .
C61 C 1.3168(4) -0.0681(3) 0.48612(17) 0.0661(17) Uani 1 1 d . U . . .
H61 H 1.2829 -0.0337 0.5042 0.079 Uiso 1 1 calc R U . . .
C62 C 1.3978(3) -0.1142(3) 0.49634(16) 0.0600(16) Uani 1 1 d . U . . .
H62 H 1.4190 -0.1122 0.5209 0.072 Uiso 1 1 calc R U . . .
C63 C 1.4441(3) -0.1625(3) 0.46796(16) 0.0572(15) Uani 1 1 d . U . . .
C64 C 1.4098(3) -0.1599(3) 0.42922(16) 0.0594(15) Uani 1 1 d . U . . .
H64 H 1.4432 -0.1890 0.4088 0.071 Uiso 1 1 calc R U . . .
C65 C 1.3275(3) -0.1149(3) 0.42092(16) 0.0563(15) Uani 1 1 d . U . . .
H65 H 1.3042 -0.1153 0.3967 0.068 Uiso 1 1 calc R U . . .
C66 C 0.5319(3) 0.7856(3) 0.48044(17) 0.0528(12) Uani 1 1 d . U . . .
C67 C 0.1453(2) 0.8969(2) 0.69381(12) 0.0237(10) Uani 1 1 d . U . . .
C68 C 0.0960(2) 0.9741(2) 0.67271(12) 0.0226(10) Uani 1 1 d . U . . .
C69 C 0.0173(3) 1.0032(2) 0.67617(12) 0.0285(10) Uani 1 1 d . U . . .
C70 C -0.0161(3) 0.9596(2) 0.70139(12) 0.0282(10) Uani 1 1 d . U . . .
C71 C 0.0312(2) 0.8841(2) 0.72097(12) 0.0229(10) Uani 1 1 d . U . . .
C72 C 0.1140(2) 0.8493(2) 0.71573(11) 0.0179(9) Uani 1 1 d . U . . .
C73 C 0.1337(3) 1.0240(2) 0.64699(12) 0.0344(11) Uani 1 1 d . U . . .
H73A H 0.1908 0.9927 0.6483 0.052 Uiso 1 1 calc R U . . .
H73B H 0.1167 1.0406 0.6171 0.052 Uiso 1 1 calc R U . . .
H73C H 0.1172 1.0702 0.6593 0.052 Uiso 1 1 calc R U . . .
C74 C -0.1038(3) 0.9956(2) 0.70786(13) 0.0362(10) Uani 1 1 d . U . . .
H74A H -0.1288 1.0496 0.6917 0.054 Uiso 1 1 calc R U . . .
H74B H -0.1235 0.9653 0.6978 0.054 Uiso 1 1 calc R U . . .
H74C H -0.1161 0.9952 0.7384 0.054 Uiso 1 1 calc R U . . .
C75 C 0.1652(2) 0.7643(2) 0.73276(12) 0.0304(11) Uani 1 1 d . U . . .
H75A H 0.1329 0.7405 0.7472 0.046 Uiso 1 1 calc R U . . .
H75B H 0.1940 0.7385 0.7091 0.046 Uiso 1 1 calc R U . . .
H75C H 0.2025 0.7581 0.7532 0.046 Uiso 1 1 calc R U . . .
C76 C 0.2322(2) 0.8648(2) 0.69278(12) 0.0266(10) Uani 1 1 d . U . . .
H76A H 0.2454 0.9067 0.6933 0.032 Uiso 1 1 calc R U . . .
H76B H 0.2557 0.8229 0.7183 0.032 Uiso 1 1 calc R U . . .
C77 C 0.3439(3) 0.7947(2) 0.65205(12) 0.0271(10) Uani 1 1 d . U . . .
C78 C 0.3933(3) 0.7897(2) 0.68217(13) 0.0335(11) Uani 1 1 d . U . . .
H78 H 0.3723 0.8130 0.7065 0.040 Uiso 1 1 calc R U . . .
C79 C 0.4732(3) 0.7501(2) 0.67593(13) 0.0353(12) Uani 1 1 d . U . . .
H79 H 0.5070 0.7448 0.6969 0.042 Uiso 1 1 calc R U . . .
C80 C 0.5056(3) 0.7181(2) 0.64044(13) 0.0279(10) Uani 1 1 d . U . . .
C81 C 0.4554(3) 0.7295(2) 0.60972(13) 0.0323(11) Uani 1 1 d . U . . .
H81 H 0.4765 0.7116 0.5839 0.039 Uiso 1 1 calc R U . . .
C82 C 0.3763(3) 0.7658(2) 0.61527(13) 0.0349(11) Uani 1 1 d . U . . .
H82 H 0.3432 0.7714 0.5938 0.042 Uiso 1 1 calc R U . . .
C83 C 0.5915(3) 0.6748(2) 0.63690(14) 0.0324(11) Uani 1 1 d . U . . .
C84 C -0.0013(2) 0.8316(2) 0.74708(12) 0.0283(10) Uani 1 1 d . U . . .
H84A H 0.0325 0.7979 0.7722 0.034 Uiso 1 1 calc R U . . .
H84B H -0.0546 0.8639 0.7575 0.034 Uiso 1 1 calc R U . . .
C85 C -0.0560(3) 0.7555(2) 0.72944(13) 0.0296(11) Uani 1 1 d . U . . .
C86 C -0.0576(3) 0.7166(2) 0.69970(13) 0.0302(11) Uani 1 1 d . U . . .
H86 H -0.0219 0.7089 0.6763 0.036 Uiso 1 1 calc R U . . .
C87 C -0.1111(2) 0.6887(2) 0.70383(13) 0.0304(11) Uani 1 1 d . U . . .
H87 H -0.1115 0.6611 0.6835 0.036 Uiso 1 1 calc R U . . .
C88 C -0.1642(3) 0.7010(2) 0.73770(13) 0.0302(11) Uani 1 1 d . U . . .
C89 C -0.1602(3) 0.7381(2) 0.76730(13) 0.0351(11) Uani 1 1 d . U . . .
H89 H -0.1954 0.7450 0.7909 0.042 Uiso 1 1 calc R U . . .
C90 C -0.1064(3) 0.7662(2) 0.76437(13) 0.0367(12) Uani 1 1 d . U . . .
H90 H -0.1043 0.7917 0.7855 0.044 Uiso 1 1 calc R U . . .
C91 C -0.2236(3) 0.6726(2) 0.74140(13) 0.0288(11) Uani 1 1 d . U . . .
C92 C -0.0320(3) 1.0814(2) 0.64805(12) 0.0314(11) Uani 1 1 d . U . . .
H92A H -0.0049 1.0861 0.6204 0.038 Uiso 1 1 calc R U . . .
H92B H -0.0827 1.0853 0.6422 0.038 Uiso 1 1 calc R U . . .
C93 C -0.0886(3) 1.2184(2) 0.64607(13) 0.0310(11) Uani 1 1 d . U . . .
C94 C -0.0930(3) 1.2775(2) 0.66214(13) 0.0376(12) Uani 1 1 d . U . . .
H94 H -0.0675 1.2664 0.6882 0.045 Uiso 1 1 calc R U . . .
C95 C -0.1351(3) 1.3546(2) 0.64030(13) 0.0381(12) Uani 1 1 d . U . . .
H95 H -0.1376 1.3961 0.6513 0.046 Uiso 1 1 calc R U . . .
C96 C -0.1735(3) 1.3711(3) 0.60237(13) 0.0363(11) Uani 1 1 d . U . . .
C97 C -0.1789(3) 1.3133(3) 0.58922(14) 0.0476(12) Uani 1 1 d . U . . .
H97 H -0.2120 1.3260 0.5660 0.057 Uiso 1 1 calc R U . . .
C98 C -0.1342(3) 1.2332(3) 0.61074(14) 0.0481(14) Uani 1 1 d . U . . .
H98 H -0.1354 1.1919 0.6015 0.058 Uiso 1 1 calc R U . . .
C99 C -0.2184(3) 1.4533(3) 0.57886(15) 0.0454(11) Uani 1 1 d . U . . .
C100 C 0.9414(3) 0.0827(2) 0.91572(12) 0.0281(10) Uani 1 1 d . U . . .
C101 C 1.0181(2) 0.0554(2) 0.90621(12) 0.0250(10) Uani 1 1 d . U . . .
C102 C 1.0720(3) -0.0207(2) 0.92214(12) 0.0265(10) Uani 1 1 d . U . . .
C103 C 1.0478(3) -0.0690(2) 0.95178(13) 0.0316(11) Uani 1 1 d . U . . .
C104 C 0.9691(3) -0.0400(2) 0.96302(12) 0.0249(10) Uani 1 1 d . U . . .
C105 C 0.9142(3) 0.0341(2) 0.94443(12) 0.0283(10) Uani 1 1 d . U . . .
C106 C 1.0460(3) 0.1128(2) 0.87946(12) 0.0339(11) Uani 1 1 d . U . . .
H10C H 1.1028 0.0847 0.8751 0.051 Uiso 1 1 calc R U . . .
H10D H 1.0198 0.1352 0.8516 0.051 Uiso 1 1 calc R U . . .
H10E H 1.0332 0.1548 0.8946 0.051 Uiso 1 1 calc R U . . .
C107 C 1.1080(3) -0.1529(2) 0.97252(12) 0.0365(12) Uani 1 1 d . U . . .
H10F H 1.1603 -0.1638 0.9611 0.055 Uiso 1 1 calc R U . . .
H10G H 1.1079 -0.1577 1.0036 0.055 Uiso 1 1 calc R U . . .
H10H H 1.0940 -0.1904 0.9660 0.055 Uiso 1 1 calc R U . . .
C108 C 0.8267(2) 0.0614(2) 0.95497(12) 0.0349(11) Uani 1 1 d . U . . .
H10I H 0.7954 0.1151 0.9393 0.052 Uiso 1 1 calc R U . . .
H10J H 0.8108 0.0268 0.9465 0.052 Uiso 1 1 calc R U . . .
H10K H 0.8182 0.0598 0.9858 0.052 Uiso 1 1 calc R U . . .
C109 C 0.8821(3) 0.1659(2) 0.89609(12) 0.0332(11) Uani 1 1 d . U . . .
H10L H 0.8953 0.1804 0.8658 0.040 Uiso 1 1 calc R U . . .
H10M H 0.8287 0.1715 0.8975 0.040 Uiso 1 1 calc R U . . .
C110 C 0.8469(3) 0.2942(3) 0.90730(13) 0.0361(12) Uani 1 1 d . U . . .
C111 C 0.7953(3) 0.3294(3) 0.87324(13) 0.0415(12) Uani 1 1 d . U . . .
H111 H 0.7860 0.2991 0.8580 0.050 Uiso 1 1 calc R U . . .
C112 C 0.7584(3) 0.4091(3) 0.86227(14) 0.0424(13) Uani 1 1 d . U . . .
H112 H 0.7233 0.4338 0.8387 0.051 Uiso 1 1 calc R U . . .
C113 C 0.7693(3) 0.4546(2) 0.88323(13) 0.0321(11) Uani 1 1 d . U . . .
C114 C 0.8177(3) 0.4193(2) 0.91820(13) 0.0344(11) Uani 1 1 d . U . . .
H114 H 0.8228 0.4509 0.9345 0.041 Uiso 1 1 calc R U . . .
C115 C 0.8593(3) 0.3389(2) 0.93027(14) 0.0407(12) Uani 1 1 d . U . . .
H115 H 0.8951 0.3147 0.9534 0.049 Uiso 1 1 calc R U . . .
C116 C 0.7238(3) 0.5431(3) 0.87187(14) 0.0348(11) Uani 1 1 d . U . . .
C117 C 1.1542(3) -0.0527(2) 0.90579(13) 0.0332(11) Uani 1 1 d . U . . .
H11A H 1.1753 -0.1085 0.9049 0.040 Uiso 1 1 calc R U . . .
H11B H 1.1555 -0.0239 0.8764 0.040 Uiso 1 1 calc R U . . .
C118 C 1.2804(3) -0.0939(2) 0.93435(13) 0.0360(12) Uani 1 1 d . U . . .
C119 C 1.3229(3) -0.0911(2) 0.96518(13) 0.0335(11) Uani 1 1 d . U . . .
H119 H 1.2970 -0.0534 0.9828 0.040 Uiso 1 1 calc R U . . .
C120 C 1.3990(3) -0.1401(2) 0.97047(13) 0.0321(11) Uani 1 1 d . U . . .
H120 H 1.4258 -0.1386 0.9929 0.039 Uiso 1 1 calc R U . . .
C121 C 1.4414(3) -0.1947(2) 0.94333(13) 0.0317(11) Uani 1 1 d . U . . .
C122 C 1.3995(3) -0.1943(2) 0.91123(12) 0.0297(11) Uani 1 1 d . U . . .
H122 H 1.4260 -0.2286 0.8918 0.036 Uiso 1 1 calc R U . . .
C123 C 1.3193(3) -0.1447(2) 0.90680(13) 0.0362(12) Uani 1 1 d . U . . .
H123 H 1.2914 -0.1458 0.8848 0.043 Uiso 1 1 calc R U . . .
C124 C 1.5244(3) -0.2509(2) 0.95020(14) 0.0343(11) Uani 1 1 d . U . . .
C125 C 0.9440(3) -0.0901(2) 0.99657(12) 0.0317(11) Uani 1 1 d . U . . .
H12A H 0.9874 -0.1268 1.0168 0.038 Uiso 1 1 calc R U . . .
H12B H 0.8987 -0.0570 1.0129 0.038 Uiso 1 1 calc R U . . .
C126 C 0.8763(3) -0.1643(2) 0.99440(13) 0.0297(11) Uani 1 1 d . U . . .
C127 C 0.8503(3) -0.1603(2) 1.03696(13) 0.0380(12) Uani 1 1 d . U . . .
H127 H 0.8659 -0.1370 1.0540 0.046 Uiso 1 1 calc R U . . .
C128 C 0.7998(2) -0.1928(2) 1.05306(13) 0.0307(11) Uani 1 1 d . U . . .
H128 H 0.7820 -0.1919 1.0818 0.037 Uiso 1 1 calc R U . . .
C129 C 0.7758(2) -0.2250(2) 1.02896(12) 0.0232(10) Uani 1 1 d . U . . .
C130 C 0.8024(2) -0.2266(2) 0.98714(12) 0.0275(10) Uani 1 1 d . U . . .
H130 H 0.7865 -0.2496 0.9700 0.033 Uiso 1 1 calc R U . . .
C131 C 0.8514(2) -0.1957(2) 0.96985(13) 0.0303(11) Uani 1 1 d . U . . .
H131 H 0.8678 -0.1963 0.9409 0.036 Uiso 1 1 calc R U . . .
C132 C 0.7197(2) -0.2555(2) 1.04662(12) 0.0221(10) Uani 1 1 d . U . . .
C133 C 0.5571(3) 0.9553(3) 0.07450(16) 0.0739(18) Uani 1 1 d . U . . .
H13A H 0.5402 1.0066 0.0812 0.111 Uiso 1 1 calc R U . . .
H13B H 0.5764 0.9148 0.1006 0.111 Uiso 1 1 calc R U . . .
H13C H 0.5991 0.9448 0.0531 0.111 Uiso 1 1 calc R U . . .
C134 C 0.4878(3) 0.9548(3) 0.05679(15) 0.0533(15) Uani 1 1 d . U . . .
C135 C 0.4129(3) 1.0943(3) 0.06243(15) 0.0646(16) Uani 1 1 d . U . . .
H13D H 0.3575 1.1332 0.0589 0.097 Uiso 1 1 calc R U . . .
H13E H 0.4295 1.0870 0.0915 0.097 Uiso 1 1 calc R U . . .
H13F H 0.4444 1.1125 0.0417 0.097 Uiso 1 1 calc R U . . .
C136 C 0.3542(3) 1.0198(3) 0.04156(15) 0.0658(17) Uani 1 1 d . U . . .
H13G H 0.3093 1.0717 0.0415 0.099 Uiso 1 1 calc R U . . .
H13H H 0.3622 1.0086 0.0127 0.099 Uiso 1 1 calc R U . . .
H13I H 0.3441 0.9802 0.0615 0.099 Uiso 1 1 calc R U . . .
C137 C 0.9710(3) 0.6412(3) 0.13626(16) 0.0743(18) Uani 1 1 d . U . . .
H13J H 0.9276 0.6938 0.1271 0.111 Uiso 1 1 calc R U . . .
H13K H 1.0047 0.6429 0.1560 0.111 Uiso 1 1 calc R U . . .
H13L H 1.0015 0.6221 0.1112 0.111 Uiso 1 1 calc R U . . .
C138 C 0.9387(4) 0.5866(3) 0.15875(16) 0.0593(12) Uani 1 1 d . U . . .
C139 C 1.0744(3) 0.4837(3) 0.16854(16) 0.0761(19) Uani 1 1 d . U . . .
H13M H 1.0998 0.4279 0.1816 0.114 Uiso 1 1 calc R U . . .
H13N H 1.0890 0.4906 0.1382 0.114 Uiso 1 1 calc R U . . .
H13O H 1.0913 0.5112 0.1832 0.114 Uiso 1 1 calc R U . . .
C140 C 0.9586(3) 0.4593(3) 0.19639(15) 0.0699(17) Uani 1 1 d . U . . .
H14A H 1.0039 0.4076 0.2048 0.105 Uiso 1 1 calc R U . . .
H14B H 0.9295 0.4772 0.2220 0.105 Uiso 1 1 calc R U . . .
H14C H 0.9244 0.4559 0.1778 0.105 Uiso 1 1 calc R U . . .
C141 C 0.7292(3) 0.9291(3) 0.14242(14) 0.0582(15) Uani 1 1 d . U . . .
H14D H 0.7686 0.8911 0.1263 0.087 Uiso 1 1 calc R U . . .
H14E H 0.6968 0.9777 0.1225 0.087 Uiso 1 1 calc R U . . .
H14F H 0.7554 0.9400 0.1623 0.087 Uiso 1 1 calc R U . . .
C142 C 0.6777(3) 0.8959(3) 0.16747(16) 0.0503(12) Uani 1 1 d . U . . .
C143 C 0.6091(4) 1.0188(3) 0.19191(18) 0.098(2) Uani 1 1 d . U . . .
H14G H 0.5648 1.0410 0.2112 0.148 Uiso 1 1 calc R U . . .
H14H H 0.6557 1.0158 0.2028 0.148 Uiso 1 1 calc R U . . .
H14I H 0.5967 1.0523 0.1633 0.148 Uiso 1 1 calc R U . . .
C144 C 0.5737(3) 0.9110(3) 0.21720(16) 0.0753(18) Uani 1 1 d . U . . .
H14J H 0.5360 0.9525 0.2319 0.113 Uiso 1 1 calc R U . . .
H14K H 0.5455 0.8980 0.1997 0.113 Uiso 1 1 calc R U . . .
H14L H 0.6056 0.8644 0.2384 0.113 Uiso 1 1 calc R U . . .
C145 C 0.9434(3) 0.6611(3) 0.33868(15) 0.0662(17) Uani 1 1 d . U . . .
H14M H 0.9806 0.6453 0.3151 0.099 Uiso 1 1 calc R U . . .
H14N H 0.9096 0.7179 0.3321 0.099 Uiso 1 1 calc R U . . .
H14O H 0.9723 0.6466 0.3651 0.099 Uiso 1 1 calc R U . . .
C146 C 0.8942(3) 0.6205(3) 0.34432(16) 0.0549(15) Uani 1 1 d . U . . .
C147 C 0.9628(3) 0.5526(3) 0.28474(14) 0.0593(16) Uani 1 1 d . U . . .
H14P H 0.9600 0.5148 0.2711 0.089 Uiso 1 1 calc R U . . .
H14Q H 0.9516 0.6006 0.2635 0.089 Uiso 1 1 calc R U . . .
H14R H 1.0154 0.5303 0.2964 0.089 Uiso 1 1 calc R U . . .
C148 C 0.8581(3) 0.5318(3) 0.32433(15) 0.0587(15) Uani 1 1 d . U . . .
H14S H 0.8751 0.4981 0.3033 0.088 Uiso 1 1 calc R U . . .
H14T H 0.8646 0.4999 0.3533 0.088 Uiso 1 1 calc R U . . .
H14U H 0.8029 0.5708 0.3196 0.088 Uiso 1 1 calc R U . . .
C149 C 0.6545(4) 0.9056(3) 0.45528(17) 0.090(2) Uani 1 1 d . U . . .
H14X H 0.6711 0.8507 0.4687 0.135 Uiso 1 1 calc R U . . .
H14Y H 0.6898 0.9218 0.4641 0.135 Uiso 1 1 calc R U . . .
H14Z H 0.6010 0.9383 0.4643 0.135 Uiso 1 1 calc R U . . .
C150 C 0.6573(4) 0.9150(4) 0.4058(2) 0.085(2) Uani 1 1 d . U . . .
C151 C 0.6249(4) 1.0490(3) 0.40276(18) 0.095(2) Uani 1 1 d . U . . .
H15A H 0.6099 1.0959 0.3801 0.143 Uiso 1 1 calc R U . . .
H15B H 0.5830 1.0586 0.4242 0.143 Uiso 1 1 calc R U . . .
H15C H 0.6733 1.0366 0.4163 0.143 Uiso 1 1 calc R U . . .
C152 C 0.6305(4) 0.9943(3) 0.33741(18) 0.093(2) Uani 1 1 d . U . . .
H15D H 0.6149 1.0491 0.3243 0.140 Uiso 1 1 calc R U . . .
H15E H 0.6811 0.9605 0.3256 0.140 Uiso 1 1 calc R U . . .
H15F H 0.5909 0.9811 0.3314 0.140 Uiso 1 1 calc R U . . .
C153 C 0.5275(4) 0.5690(4) 0.45300(19) 0.120(3) Uani 1 1 d D U . . .
H15G H 0.4868 0.5730 0.4359 0.181 Uiso 1 1 calc R U . . .
H15H H 0.5556 0.5950 0.4353 0.181 Uiso 1 1 calc R U . . .
H15I H 0.5644 0.5138 0.4633 0.181 Uiso 1 1 calc R U . . .
C154 C 0.4883(5) 0.6100(4) 0.4928(2) 0.0968(18) Uani 1 1 d D U . . .
C155 C 0.3745(4) 0.6481(4) 0.4499(2) 0.129(3) Uani 1 1 d D U . . .
H15J H 0.3179 0.6828 0.4504 0.193 Uiso 1 1 calc R U . . .
H15K H 0.3966 0.6648 0.4231 0.193 Uiso 1 1 calc R U . . .
H15L H 0.3847 0.5943 0.4521 0.193 Uiso 1 1 calc R U . . .
C156 C 0.3735(4) 0.6874(4) 0.52590(19) 0.111(3) Uani 1 1 d D U . . .
H15M H 0.3170 0.7185 0.5207 0.166 Uiso 1 1 calc R U . . .
H15N H 0.3834 0.6456 0.5512 0.166 Uiso 1 1 calc R U . . .
H15O H 0.3942 0.7211 0.5306 0.166 Uiso 1 1 calc R U . . .
C157 C 0.9763(3) 0.4916(3) 0.56581(15) 0.0729(18) Uani 1 1 d D U . . .
H15P H 0.9367 0.4771 0.5799 0.109 Uiso 1 1 calc R U . . .
H15Q H 0.9652 0.5109 0.5351 0.109 Uiso 1 1 calc R U . . .
H15R H 1.0283 0.4456 0.5701 0.109 Uiso 1 1 calc R U . . .
C158 C 0.9745(4) 0.5563(3) 0.58532(18) 0.0710(14) Uani 1 1 d D U . . .
C159 C 1.0791(4) 0.5409(3) 0.53733(17) 0.091(2) Uani 1 1 d D U . . .
H15S H 1.1115 0.5671 0.5293 0.137 Uiso 1 1 calc R U . . .
H15T H 1.1125 0.4853 0.5491 0.137 Uiso 1 1 calc R U . . .
H15U H 1.0517 0.5463 0.5120 0.137 Uiso 1 1 calc R U . . .
C160 C 1.0207(3) 0.6400(3) 0.58954(17) 0.0842(17) Uani 1 1 d D U . . .
H16A H 1.0607 0.6534 0.5749 0.126 Uiso 1 1 calc R U . . .
H16B H 0.9693 0.6868 0.5858 0.126 Uiso 1 1 calc R U . . .
H16C H 1.0329 0.6203 0.6201 0.126 Uiso 1 1 calc R U . . .
C161 C 0.7428(4) 0.8809(3) 0.62295(18) 0.094(2) Uani 1 1 d . U . . .
H16D H 0.7066 0.9372 0.6170 0.141 Uiso 1 1 calc R U . . .
H16E H 0.7596 0.8640 0.6529 0.141 Uiso 1 1 calc R U . . .
H16F H 0.7886 0.8698 0.6041 0.141 Uiso 1 1 calc R U . . .
C162 C 0.7029(4) 0.8381(4) 0.61512(18) 0.0696(12) Uani 1 1 d . U . . .
C163 C 0.5954(4) 0.8471(4) 0.57842(19) 0.110(2) Uani 1 1 d . U . . .
H16G H 0.5442 0.8885 0.5670 0.165 Uiso 1 1 calc R U . . .
H16H H 0.6283 0.8226 0.5552 0.165 Uiso 1 1 calc R U . . .
H16I H 0.5885 0.8076 0.6004 0.165 Uiso 1 1 calc R U . . .
C164 C 0.5846(4) 0.9720(3) 0.59626(18) 0.096(2) Uani 1 1 d . U . . .
H16J H 0.5356 0.9901 0.5815 0.145 Uiso 1 1 calc R U . . .
H16K H 0.5729 0.9827 0.6253 0.145 Uiso 1 1 calc R U . . .
H16L H 0.6127 0.9996 0.5804 0.145 Uiso 1 1 calc R U . . .
C165 C 0.7017(4) 0.9237(4) 0.81828(19) 0.104(2) Uani 1 1 d . U . . .
H16M H 0.6985 0.9053 0.8491 0.156 Uiso 1 1 calc R U . . .
H16N H 0.7560 0.8965 0.8086 0.156 Uiso 1 1 calc R U . . .
H16O H 0.6837 0.9802 0.8123 0.156 Uiso 1 1 calc R U . . .
C166 C 0.6501(4) 0.9069(4) 0.7946(2) 0.0881(17) Uani 1 1 d . U . . .
C167 C 0.6052(4) 0.9073(4) 0.7294(2) 0.126(3) Uani 1 1 d . U . . .
H16P H 0.6095 0.9270 0.6988 0.190 Uiso 1 1 calc R U . . .
H16Q H 0.6271 0.8503 0.7348 0.190 Uiso 1 1 calc R U . . .
H16R H 0.5500 0.9311 0.7380 0.190 Uiso 1 1 calc R U . . .
C168 C 0.7015(4) 0.9633(4) 0.7310(2) 0.119(3) Uani 1 1 d . U . . .
H16S H 0.6913 0.9756 0.7002 0.178 Uiso 1 1 calc R U . . .
H16T H 0.6890 1.0113 0.7405 0.178 Uiso 1 1 calc R U . . .
H16U H 0.7568 0.9255 0.7366 0.178 Uiso 1 1 calc R U . . .
C169 C 0.3757(4) 0.6836(4) 0.81213(19) 0.110(2) Uani 1 1 d D U . . .
H16V H 0.3436 0.6601 0.8275 0.165 Uiso 1 1 calc R U . . .
H16W H 0.3717 0.7238 0.8265 0.165 Uiso 1 1 calc R U . . .
H16X H 0.3571 0.7074 0.7826 0.165 Uiso 1 1 calc R U . . .
C170 C 0.4605(4) 0.6207(4) 0.8119(2) 0.099(2) Uani 1 1 d D U . . .
C171 C 0.4195(4) 0.5188(4) 0.8459(2) 0.137(3) Uani 1 1 d D U . . .
H17A H 0.4458 0.4621 0.8567 0.205 Uiso 1 1 calc R U . . .
H17B H 0.3902 0.5453 0.8693 0.205 Uiso 1 1 calc R U . . .
H17C H 0.3834 0.5321 0.8229 0.205 Uiso 1 1 calc R U . . .
C172 C 0.5641(4) 0.4854(3) 0.82981(18) 0.099(2) Uani 1 1 d D U . . .
H17D H 0.5694 0.4336 0.8428 0.149 Uiso 1 1 calc R U . . .
H17E H 0.5849 0.4853 0.8005 0.149 Uiso 1 1 calc R U . . .
H17F H 0.5934 0.4981 0.8467 0.149 Uiso 1 1 calc R U . . .
C173 C 1.5368(4) -0.4483(3) 0.93753(18) 0.100(2) Uani 1 1 d D U . . .
H17G H 1.5075 -0.4715 0.9291 0.150 Uiso 1 1 calc R U . . .
H17H H 1.5020 -0.4070 0.9531 0.150 Uiso 1 1 calc R U . . .
H17I H 1.5571 -0.4259 0.9119 0.150 Uiso 1 1 calc R U . . .
C174 C 1.6059(4) -0.5123(3) 0.96670(17) 0.0687(14) Uani 1 1 d D U . . .
O52 O 1.6525(2) -0.49531(18) 0.98168(10) 0.0593(10) Uani 1 1 d D U . . .
N16 N 1.6231(4) -0.5885(3) 0.97707(17) 0.0990(18) Uani 1 1 d D U . . .
C175 C 1.5605(4) -0.5988(4) 0.9571(2) 0.123(3) Uani 1 1 d D U . . .
H17J H 1.5727 -0.6539 0.9646 0.185 Uiso 1 1 calc R U . . .
H17K H 1.5086 -0.5667 0.9683 0.185 Uiso 1 1 calc R U . . .
H17L H 1.5609 -0.5823 0.9259 0.185 Uiso 1 1 calc R U . . .
C176 C 1.6916(4) -0.6486(3) 1.00160(18) 0.101(2) Uani 1 1 d D U . . .
H17M H 1.6927 -0.6993 1.0054 0.152 Uiso 1 1 calc R U . . .
H17N H 1.7389 -0.6510 0.9863 0.152 Uiso 1 1 calc R U . . .
H17O H 1.6896 -0.6362 1.0297 0.152 Uiso 1 1 calc R U . . .
C177 C 0.4776(4) 0.6184(4) 0.2349(2) 0.123(3) Uani 1 1 d D U . . .
H17P H 0.4397 0.6222 0.2157 0.184 Uiso 1 1 calc R U . . .
H17Q H 0.5067 0.6450 0.2192 0.184 Uiso 1 1 calc R U . . .
H17R H 0.5142 0.5632 0.2456 0.184 Uiso 1 1 calc R U . . .
C178 C 0.4339(5) 0.6575(4) 0.2729(2) 0.128(2) Uani 1 1 d D U . . .
C179 C 0.3105(5) 0.6745(4) 0.2392(2) 0.150(3) Uani 1 1 d D U . . .
H17S H 0.2542 0.6946 0.2446 0.225 Uiso 1 1 calc R U . . .
H17T H 0.3187 0.7036 0.2118 0.225 Uiso 1 1 calc R U . . .
H17U H 0.3347 0.6189 0.2382 0.225 Uiso 1 1 calc R U . . .
C180 C 0.3135(5) 0.7172(4) 0.3153(2) 0.150(3) Uani 1 1 d D U . . .
H18C H 0.2571 0.7346 0.3161 0.225 Uiso 1 1 calc R U . . .
H18D H 0.3383 0.6766 0.3406 0.225 Uiso 1 1 calc R U . . .
H18E H 0.3223 0.7617 0.3149 0.225 Uiso 1 1 calc R U . . .
C181 C 0.6286(4) 0.4785(3) 0.65556(18) 0.092(2) Uani 1 1 d D U . . .
H18F H 0.6056 0.4750 0.6310 0.138 Uiso 1 1 calc R U . . .
H18G H 0.6607 0.5044 0.6453 0.138 Uiso 1 1 calc R U . . .
H18H H 0.6613 0.4257 0.6718 0.138 Uiso 1 1 calc R U . . .
C183 C 0.4707(4) 0.5230(4) 0.6388(2) 0.120(3) Uani 1 1 d D U . . .
H18I H 0.4142 0.5419 0.6374 0.179 Uiso 1 1 calc R U . . .
H18J H 0.4882 0.5462 0.6123 0.179 Uiso 1 1 calc R U . . .
H18K H 0.4985 0.4658 0.6424 0.179 Uiso 1 1 calc R U . . .
C184 C 0.4329(4) 0.5837(4) 0.71100(19) 0.110(2) Uani 1 1 d D U . . .
H18L H 0.3792 0.5977 0.7044 0.165 Uiso 1 1 calc R U . . .
H18M H 0.4485 0.5468 0.7385 0.165 Uiso 1 1 calc R U . . .
H18N H 0.4354 0.6309 0.7126 0.165 Uiso 1 1 calc R U . . .
C182 C 0.5636(5) 0.5253(4) 0.6842(2) 0.121(3) Uani 1 1 d D U . . .
C185 C 1.9403(3) -0.6381(3) 1.02487(17) 0.083(2) Uani 1 1 d D U . . .
H18O H 1.9004 -0.6502 1.0178 0.125 Uiso 1 1 calc R U . . .
H18P H 1.9634 -0.6700 1.0527 0.125 Uiso 1 1 calc R U . . .
H18Q H 1.9813 -0.6498 1.0029 0.125 Uiso 1 1 calc R U . . .
C186 C 1.9020(4) -0.5504(3) 1.02673(19) 0.0820(15) Uani 1 1 d D U . . .
O64 O 1.8377(2) -0.4991(2) 1.00754(11) 0.0690(10) Uani 1 1 d D U . . .
N20 N 1.9296(4) -0.5225(4) 1.05164(19) 0.134(2) Uani 1 1 d D U . . .
C187 C 1.9964(4) -0.6001(4) 1.0769(2) 0.153(3) Uani 1 1 d D U . . .
H18R H 1.9769 -0.6144 1.1053 0.230 Uiso 1 1 calc R U . . .
H18S H 2.0412 -0.5923 1.0801 0.230 Uiso 1 1 calc R U . . .
H18T H 2.0127 -0.6422 1.0612 0.230 Uiso 1 1 calc R U . . .
C188 C 1.8845(4) -0.4404(3) 1.05566(18) 0.103(2) Uani 1 1 d D U . . .
H18U H 1.9115 -0.4114 1.0403 0.155 Uiso 1 1 calc R U . . .
H18V H 1.8794 -0.4373 1.0860 0.155 Uiso 1 1 calc R U . . .
H18W H 1.8323 -0.4177 1.0434 0.155 Uiso 1 1 calc R 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
Ba1 O37 2.688(3) . ?
Ba1 O5 2.692(3) . ?
Ba1 O34 2.697(3) 1_464 ?
Ba1 O8 2.788(3) 1_645 ?
Ba1 O9 2.818(3) 1_645 ?
Ba1 O36 2.848(3) 1_564 ?
Ba1 O35 2.858(3) 1_564 ?
Ba1 O38 2.863(3) . ?
Ba1 O40 2.919(4) . ?
Ba1 C33 3.151(4) 1_645 ?
Ba1 C132 3.198(4) 1_564 ?
Ba1 N2 3.304(5) . ?
Ba2 O41 2.664(3) . ?
Ba2 O53 2.704(4) . ?
Ba2 O42 2.731(3) . ?
Ba2 O35 2.736(3) 1_564 ?
Ba2 O6 2.744(3) 1_655 ?
Ba2 O9 2.753(3) 1_645 ?
Ba2 O5 2.770(3) . ?
Ba2 O4 2.894(3) . ?
Ba2 C17 3.230(5) . ?
Ba2 Ba3 4.3218(10) . ?
Ba3 O4 2.664(3) . ?
Ba3 O13 2.703(3) . ?
Ba3 O51 2.737(5) . ?
Ba3 O43 2.748(3) . ?
Ba3 O47 2.781(4) . ?
Ba3 O7 2.841(3) 1_655 ?
Ba3 O6 2.854(3) 1_655 ?
Ba3 O45 3.071(5) . ?
Ba3 O42 3.136(3) . ?
Ba3 C25 3.207(4) 1_655 ?
Ba3 N5 3.290(5) . ?
Ba3 Ba4 4.2490(8) . ?
Ba4 O50 2.639(4) . ?
Ba4 O17 2.675(3) . ?
Ba4 O7 2.686(3) 1_655 ?
Ba4 O49 2.731(3) . ?
Ba4 O15 2.759(3) 1_565 ?
Ba4 O14 2.802(2) . ?
Ba4 O13 2.880(3) . ?
Ba4 O47 2.987(4) . ?
Ba4 C50 3.174(4) . ?
Ba4 Ba5 4.1633(10) . ?
Ba5 O26 2.667(3) 1_645 ?
Ba5 O23 2.693(3) . ?
Ba5 O48 2.787(4) . ?
Ba5 O14 2.821(3) . ?
Ba5 O15 2.824(3) 1_565 ?
Ba5 O17 2.862(3) . ?
Ba5 O18 2.866(3) . ?
Ba5 O16 2.868(3) 1_565 ?
Ba5 O27 2.984(3) 1_645 ?
Ba5 C66 3.138(5) . ?
Ba5 C58 3.197(4) 1_565 ?
Ba5 C99 3.225(5) 1_645 ?
Ba6 O27 2.680(3) 1_645 ?
Ba6 O54 2.695(3) . ?
Ba6 O55 2.689(4) . ?
Ba6 O22 2.729(3) . ?
Ba6 O16 2.777(3) 1_565 ?
Ba6 O25 2.793(3) 1_655 ?
Ba6 O56 2.854(4) . ?
Ba6 O23 2.930(3) . ?
Ba6 C83 3.214(5) . ?
Ba6 Ba7 4.3627(10) . ?
Ba7 O22 2.659(3) . ?
Ba7 O31 2.745(3) . ?
Ba7 O63 2.749(4) . ?
Ba7 O68 2.773(5) . ?
Ba7 O57 2.835(5) . ?
Ba7 O25 2.858(3) 1_655 ?
Ba7 O24 2.879(3) 1_655 ?
Ba7 O60 2.882(3) . ?
Ba7 O56 2.954(4) . ?
Ba7 C91 3.242(4) 1_655 ?
Ba7 N13 3.311(7) . ?
Ba7 Ba8 4.1251(8) . ?
Ba8 O62 2.626(4) . ?
Ba8 O24 2.719(3) 1_655 ?
Ba8 O33 2.735(3) 1_465 ?
Ba8 O32 2.775(3) . ?
Ba8 O59 2.781(4) . ?
Ba8 O31 2.784(3) . ?
Ba8 O66 2.790(3) 1_465 ?
Ba8 O60 2.856(3) . ?
Ba8 C116 3.134(4) . ?
Ba8 N14 3.223(5) . ?
Ba8 O67 3.299(4) 1_465 ?
Ba8 N17 3.357(5) 1_465 ?
Ba9 O64 2.647(4) . ?
Ba9 O52 2.738(4) . ?
Ba9 O36 2.756(3) 1_655 ?
Ba9 O32 2.766(3) 1_645 ?
Ba9 O34 2.769(3) . ?
Ba9 O8 2.784(3) 1_736 ?
Ba9 O66 2.896(3) . ?
Ba9 O33 2.911(3) . ?
Ba9 O65 2.940(3) . ?
Ba9 C124 3.226(5) . ?
Ba9 N17 3.238(5) . ?
Ba9 Ba1 4.2145(10) 1_646 ?
O1 C11 1.341(5) . ?
O1 C10 1.425(5) . ?
O2 C27 1.360(5) . ?
O2 C26 1.439(4) . ?
O3 C19 1.357(5) . ?
O3 C18 1.452(4) . ?
O4 C17 1.261(5) . ?
O5 C17 1.258(4) . ?
O6 C25 1.255(4) . ?
O6 Ba2 2.744(3) 1_455 ?
O6 Ba3 2.854(3) 1_455 ?
O7 C25 1.274(4) . ?
O7 Ba4 2.686(3) 1_455 ?
O7 Ba3 2.841(3) 1_455 ?
O8 C33 1.264(4) . ?
O8 Ba9 2.784(3) 1_374 ?
O8 Ba1 2.788(3) 1_465 ?
O9 C33 1.242(4) . ?
O9 Ba2 2.753(3) 1_465 ?
O9 Ba1 2.818(3) 1_465 ?
O10 C44 1.389(4) . ?
O10 C43 1.428(4) . ?
O11 C52 1.344(4) . ?
O11 C51 1.449(4) . ?
O12 C60 1.409(6) . ?
O12 C59 1.456(5) . ?
O13 C50 1.271(4) . ?
O14 C50 1.252(4) . ?
O15 C58 1.247(5) . ?
O15 Ba4 2.759(3) 1_545 ?
O15 Ba5 2.824(3) 1_545 ?
O16 C58 1.254(4) . ?
O16 Ba6 2.776(3) 1_545 ?
O16 Ba5 2.868(3) 1_545 ?
O17 C66 1.275(5) . ?
O18 C66 1.184(5) . ?
O19 C77 1.376(5) . ?
O19 C76 1.436(4) . ?
O20 C85 1.371(5) . ?
O20 C84 1.424(4) . ?
O21 C93 1.360(4) . ?
O21 C92 1.446(4) . ?
O22 C83 1.270(5) . ?
O23 C83 1.280(4) . ?
O24 C91 1.271(4) . ?
O24 Ba8 2.720(3) 1_455 ?
O24 Ba7 2.879(3) 1_455 ?
O25 C91 1.253(4) . ?
O25 Ba6 2.793(3) 1_455 ?
O25 Ba7 2.858(3) 1_455 ?
O26 C99 1.310(5) . ?
O26 Ba5 2.667(3) 1_465 ?
O27 C99 1.247(5) . ?
O27 Ba6 2.680(3) 1_465 ?
O27 Ba5 2.984(3) 1_465 ?
O28 C110 1.377(5) . ?
O28 C109 1.457(4) . ?
O29 C118 1.377(5) . ?
O29 C117 1.434(5) . ?
O30 C126 1.369(4) . ?
O30 C125 1.443(4) . ?
O31 C116 1.264(5) . ?
O32 C116 1.227(5) . ?
O32 Ba9 2.766(3) 1_465 ?
O33 C124 1.247(4) . ?
O33 Ba8 2.735(3) 1_645 ?
O34 C124 1.270(5) . ?
O34 Ba1 2.697(3) 1_646 ?
O35 C132 1.254(4) . ?
O35 Ba2 2.736(3) 1_546 ?
O35 Ba1 2.858(3) 1_546 ?
O36 C132 1.265(4) . ?
O36 Ba9 2.756(3) 1_455 ?
O36 Ba1 2.848(3) 1_546 ?
O37 C134 1.224(5) . ?
O38 N2 1.268(5) . ?
O39 N2 1.293(5) . ?
O40 N2 1.247(5) . ?
O41 C142 1.250(5) . ?
O42 N5 1.242(4) . ?
O43 N5 1.239(5) . ?
O44 N5 1.320(5) . ?
O45 N6 1.306(6) . ?
O46 N6 1.265(6) . ?
O47 N6 1.236(5) . ?
O48 C154 1.273(6) . ?
O49 C146 1.265(5) . ?
O50 C150 1.290(6) . ?
O51 C178 1.320(7) . ?
O53 C138 1.270(6) . ?
O54 C162 1.200(6) . ?
O55 C158 1.284(5) . ?
O56 N13 1.172(6) . ?
O57 N13 1.290(6) . ?
O58 N13 1.276(7) . ?
O59 N14 1.250(4) . ?
O60 N14 1.293(5) . ?
O61 N14 1.271(5) . ?
O62 C166 1.249(7) . ?
O63 C170 1.277(6) . ?
O65 N17 1.210(5) . ?
O66 N17 1.244(5) . ?
O66 Ba8 2.790(3) 1_645 ?
O67 N17 1.240(5) . ?
O67 Ba8 3.299(4) 1_645 ?
O68 C182 1.340(6) . ?
N1 C134 1.264(6) . ?
N1 C136 1.462(6) . ?
N1 C135 1.502(5) . ?
N3 C142 1.240(6) . ?
N3 C144 1.474(6) . ?
N3 C143 1.508(6) . ?
N4 C138 1.248(6) . ?
N4 C139 1.511(6) . ?
N4 C140 1.520(6) . ?
N7 C146 1.331(6) . ?
N7 C148 1.435(5) . ?
N7 C147 1.475(5) . ?
N8 C150 1.254(6) . ?
N8 C152 1.476(6) . ?
N8 C151 1.479(6) . ?
N9 C154 1.300(8) . ?
N9 C156 1.486(6) . ?
N9 C155 1.547(6) . ?
N10 C158 1.167(7) . ?
N10 C160 1.501(5) . ?
N10 C159 1.520(6) . ?
N11 C162 1.262(7) . ?
N11 C164 1.542(6) . ?
N11 C163 1.568(7) . ?
N12 C170 1.355(7) . ?
N12 C172 1.489(6) . ?
N12 C171 1.508(6) . ?
N15 C166 1.241(7) . ?
N15 C167 1.531(7) . ?
N15 C168 1.520(7) . ?
N17 Ba8 3.357(5) 1_645 ?
N18 C178 1.487(9) . ?
N18 C180 1.501(6) . ?
N18 C179 1.550(6) . ?
N19 C182 1.368(9) . ?
N19 C183 1.496(6) . ?
N19 C184 1.521(6) . ?
C1 C2 1.377(5) . ?
C1 C6 1.403(5) . ?
C1 C10 1.494(5) . ?
C2 C3 1.333(5) . ?
C2 C7 1.554(5) . ?
C3 C4 1.413(5) . ?
C3 C26 1.529(5) . ?
C4 C5 1.371(5) . ?
C4 C8 1.532(5) . ?
C5 C6 1.405(5) . ?
C5 C18 1.493(5) . ?
C6 C9 1.511(5) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C11 C12 1.365(6) . ?
C11 C16 1.399(5) . ?
C12 C13 1.383(6) . ?
C12 H12 0.9500 . ?
C13 C14 1.404(5) . ?
C13 H13 0.9500 . ?
C14 C15 1.373(5) . ?
C14 C17 1.459(6) . ?
C15 C16 1.374(6) . ?
C15 H15 0.9500 . ?
C16 H16 0.9500 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C19 C24 1.361(5) . ?
C19 C20 1.422(5) . ?
C20 C21 1.388(5) . ?
C20 H20 0.9500 . ?
C21 C22 1.375(5) . ?
C21 H21 0.9500 . ?
C22 C23 1.401(5) . ?
C22 C25 1.518(5) . ?
C23 C24 1.378(5) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 Ba3 3.207(4) 1_455 ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C27 C32 1.357(5) . ?
C27 C28 1.402(6) . ?
C28 C29 1.394(5) . ?
C28 H28 0.9500 . ?
C29 C30 1.374(5) . ?
C29 H29 0.9500 . ?
C30 C31 1.412(5) . ?
C30 C33 1.511(5) . ?
C31 C32 1.355(5) . ?
C31 H31 0.9500 . ?
C32 H32 0.9500 . ?
C33 Ba1 3.151(4) 1_465 ?
C34 C39 1.364(6) . ?
C34 C35 1.399(5) . ?
C34 C43 1.518(5) . ?
C35 C36 1.397(5) . ?
C35 C40 1.549(5) . ?
C36 C37 1.345(6) . ?
C36 C51 1.506(5) . ?
C37 C38 1.405(5) . ?
C37 C41 1.544(5) . ?
C38 C39 1.418(5) . ?
C38 C59 1.625(6) . ?
C39 C42 1.488(5) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C44 C45 1.357(5) . ?
C44 C49 1.373(5) . ?
C45 C46 1.376(5) . ?
C45 H45 0.9500 . ?
C46 C47 1.385(5) . ?
C46 H46 0.9500 . ?
C47 C48 1.409(5) . ?
C47 C50 1.469(5) . ?
C48 C49 1.378(5) . ?
C48 H48 0.9500 . ?
C49 H49 0.9500 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 C57 1.378(5) . ?
C52 C53 1.379(5) . ?
C53 C54 1.424(5) . ?
C53 H53 0.9500 . ?
C54 C55 1.376(5) . ?
C54 H54 0.9500 . ?
C55 C56 1.395(5) . ?
C55 C58 1.506(5) . ?
C56 C57 1.351(5) . ?
C56 H56 0.9500 . ?
C57 H57 0.9500 . ?
C58 Ba5 3.197(4) 1_545 ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C65 1.349(6) . ?
C60 C61 1.387(7) . ?
C61 C62 1.422(7) . ?
C61 H61 0.9500 . ?
C62 C63 1.397(6) . ?
C62 H62 0.9500 . ?
C63 C64 1.458(6) . ?
C63 C66 1.554(7) 1_645 ?
C64 C65 1.431(7) . ?
C64 H64 0.9500 . ?
C65 H65 0.9500 . ?
C66 C63 1.554(7) 1_465 ?
C67 C72 1.387(5) . ?
C67 C68 1.411(5) . ?
C67 C76 1.494(5) . ?
C68 C69 1.355(5) . ?
C68 C73 1.550(5) . ?
C69 C70 1.394(5) . ?
C69 C92 1.507(5) . ?
C70 C71 1.365(5) . ?
C70 C74 1.512(5) . ?
C71 C72 1.423(5) . ?
C71 C84 1.523(5) . ?
C72 C75 1.493(5) . ?
C73 H73A 0.9800 . ?
C73 H73B 0.9800 . ?
C73 H73C 0.9800 . ?
C74 H74A 0.9800 . ?
C74 H74B 0.9800 . ?
C74 H74C 0.9800 . ?
C75 H75A 0.9800 . ?
C75 H75B 0.9800 . ?
C75 H75C 0.9800 . ?
C76 H76A 0.9900 . ?
C76 H76B 0.9900 . ?
C77 C82 1.384(5) . ?
C77 C78 1.397(5) . ?
C78 C79 1.379(5) . ?
C78 H78 0.9500 . ?
C79 C80 1.373(5) . ?
C79 H79 0.9500 . ?
C80 C81 1.372(5) . ?
C80 C83 1.473(6) . ?
C81 C82 1.362(5) . ?
C81 H81 0.9500 . ?
C82 H82 0.9500 . ?
C84 H84A 0.9900 . ?
C84 H84B 0.9900 . ?
C85 C86 1.373(5) . ?
C85 C90 1.387(5) . ?
C86 C87 1.384(5) . ?
C86 H86 0.9500 . ?
C87 C88 1.392(5) . ?
C87 H87 0.9500 . ?
C88 C89 1.361(5) . ?
C88 C91 1.501(5) . ?
C89 C90 1.397(6) . ?
C89 H89 0.9500 . ?
C90 H90 0.9500 . ?
C91 Ba7 3.242(4) 1_455 ?
C92 H92A 0.9900 . ?
C92 H92B 0.9900 . ?
C93 C94 1.353(5) . ?
C93 C98 1.410(6) . ?
C94 C95 1.395(5) . ?
C94 H94 0.9500 . ?
C95 C96 1.393(5) . ?
C95 H95 0.9500 . ?
C96 C97 1.367(5) . ?
C96 C99 1.489(6) . ?
C97 C98 1.439(6) . ?
C97 H97 0.9500 . ?
C98 H98 0.9500 . ?
C99 Ba5 3.225(5) 1_465 ?
C100 C101 1.346(5) . ?
C100 C105 1.432(5) . ?
C100 C109 1.521(5) . ?
C101 C102 1.375(5) . ?
C101 C106 1.545(5) . ?
C102 C103 1.404(5) . ?
C102 C117 1.493(5) . ?
C103 C104 1.391(5) . ?
C103 C107 1.545(5) . ?
C104 C105 1.377(5) . ?
C104 C125 1.501(5) . ?
C105 C108 1.543(5) . ?
C106 H10C 0.9800 . ?
C106 H10D 0.9800 . ?
C106 H10E 0.9800 . ?
C107 H10F 0.9800 . ?
C107 H10G 0.9800 . ?
C107 H10H 0.9800 . ?
C108 H10I 0.9800 . ?
C108 H10J 0.9800 . ?
C108 H10K 0.9800 . ?
C109 H10L 0.9900 . ?
C109 H10M 0.9900 . ?
C110 C111 1.384(6) . ?
C110 C115 1.396(5) . ?
C111 C112 1.364(5) . ?
C111 H111 0.9500 . ?
C112 C113 1.349(5) . ?
C112 H112 0.9500 . ?
C113 C114 1.373(5) . ?
C113 C116 1.516(5) . ?
C114 C115 1.381(5) . ?
C114 H114 0.9500 . ?
C115 H115 0.9500 . ?
C117 H11A 0.9900 . ?
C117 H11B 0.9900 . ?
C118 C123 1.377(5) . ?
C118 C119 1.389(6) . ?
C119 C120 1.330(5) . ?
C119 H119 0.9500 . ?
C120 C121 1.425(5) . ?
C120 H120 0.9500 . ?
C121 C122 1.383(5) . ?
C121 C124 1.462(6) . ?
C122 C123 1.392(5) . ?
C122 H122 0.9500 . ?
C123 H123 0.9500 . ?
C125 H12A 0.9900 . ?
C125 H12B 0.9900 . ?
C126 C131 1.364(5) . ?
C126 C127 1.408(5) . ?
C127 C128 1.416(5) . ?
C127 H127 0.9500 . ?
C128 C129 1.355(5) . ?
C128 H128 0.9500 . ?
C129 C130 1.385(5) . ?
C129 C132 1.495(5) . ?
C130 C131 1.376(5) . ?
C130 H130 0.9500 . ?
C131 H131 0.9500 . ?
C132 Ba1 3.198(4) 1_546 ?
C133 C134 1.532(7) . ?
C133 H13A 0.9800 . ?
C133 H13B 0.9800 . ?
C133 H13C 0.9800 . ?
C135 H13D 0.9800 . ?
C135 H13E 0.9800 . ?
C135 H13F 0.9800 . ?
C136 H13G 0.9800 . ?
C136 H13H 0.9800 . ?
C136 H13I 0.9800 . ?
C137 C138 1.516(6) . ?
C137 H13J 0.9800 . ?
C137 H13K 0.9800 . ?
C137 H13L 0.9800 . ?
C139 H13M 0.9800 . ?
C139 H13N 0.9800 . ?
C139 H13O 0.9800 . ?
C140 H14A 0.9800 . ?
C140 H14B 0.9800 . ?
C140 H14C 0.9800 . ?
C141 C142 1.519(6) . ?
C141 H14D 0.9800 . ?
C141 H14E 0.9800 . ?
C141 H14F 0.9800 . ?
C143 H14G 0.9800 . ?
C143 H14H 0.9800 . ?
C143 H14I 0.9800 . ?
C144 H14J 0.9800 . ?
C144 H14K 0.9800 . ?
C144 H14L 0.9800 . ?
C145 C146 1.503(6) . ?
C145 H14M 0.9800 . ?
C145 H14N 0.9800 . ?
C145 H14O 0.9800 . ?
C147 H14P 0.9800 . ?
C147 H14Q 0.9800 . ?
C147 H14R 0.9800 . ?
C148 H14S 0.9800 . ?
C148 H14T 0.9800 . ?
C148 H14U 0.9800 . ?
C149 C150 1.553(7) . ?
C149 H14X 0.9800 . ?
C149 H14Y 0.9800 . ?
C149 H14Z 0.9800 . ?
C151 H15A 0.9800 . ?
C151 H15B 0.9800 . ?
C151 H15C 0.9800 . ?
C152 H15D 0.9800 . ?
C152 H15E 0.9800 . ?
C152 H15F 0.9800 . ?
C153 C154 1.592(6) . ?
C153 H15G 0.9800 . ?
C153 H15H 0.9800 . ?
C153 H15I 0.9800 . ?
C155 H15J 0.9800 . ?
C155 H15K 0.9800 . ?
C155 H15L 0.9800 . ?
C156 H15M 0.9800 . ?
C156 H15N 0.9800 . ?
C156 H15O 0.9800 . ?
C157 C158 1.543(6) . ?
C157 H15P 0.9800 . ?
C157 H15Q 0.9800 . ?
C157 H15R 0.9800 . ?
C159 H15S 0.9800 . ?
C159 H15T 0.9800 . ?
C159 H15U 0.9800 . ?
C160 H16A 0.9800 . ?
C160 H16B 0.9800 . ?
C160 H16C 0.9800 . ?
C161 C162 1.478(7) . ?
C161 H16D 0.9800 . ?
C161 H16E 0.9800 . ?
C161 H16F 0.9800 . ?
C163 H16G 0.9800 . ?
C163 H16H 0.9800 . ?
C163 H16I 0.9800 . ?
C164 H16J 0.9800 . ?
C164 H16K 0.9800 . ?
C164 H16L 0.9800 . ?
C165 C166 1.523(8) . ?
C165 H16M 0.9800 . ?
C165 H16N 0.9800 . ?
C165 H16O 0.9800 . ?
C167 H16P 0.9800 . ?
C167 H16Q 0.9800 . ?
C167 H16R 0.9800 . ?
C168 H16S 0.9800 . ?
C168 H16T 0.9800 . ?
C168 H16U 0.9800 . ?
C169 C170 1.517(6) . ?
C169 H16V 0.9800 . ?
C169 H16W 0.9800 . ?
C169 H16X 0.9800 . ?
C171 H17A 0.9800 . ?
C171 H17B 0.9800 . ?
C171 H17C 0.9800 . ?
C172 H17D 0.9800 . ?
C172 H17E 0.9800 . ?
C172 H17F 0.9800 . ?
C173 C174 1.548(7) . ?
C173 H17G 0.9800 . ?
C173 H17H 0.9800 . ?
C173 H17I 0.9800 . ?
C174 O52 1.284(6) . ?
C174 N16 1.354(6) . ?
N16 C176 1.450(7) . ?
N16 C175 1.558(7) . ?
C175 H17J 0.9800 . ?
C175 H17K 0.9800 . ?
C175 H17L 0.9800 . ?
C176 H17M 0.9800 . ?
C176 H17N 0.9800 . ?
C176 H17O 0.9800 . ?
C177 C178 1.545(7) . ?
C177 H17P 0.9800 . ?
C177 H17Q 0.9800 . ?
C177 H17R 0.9800 . ?
C179 H17S 0.9800 . ?
C179 H17T 0.9800 . ?
C179 H17U 0.9800 . ?
C180 H18C 0.9800 . ?
C180 H18D 0.9800 . ?
C180 H18E 0.9800 . ?
C181 C182 1.519(6) . ?
C181 H18F 0.9800 . ?
C181 H18G 0.9800 . ?
C181 H18H 0.9800 . ?
C183 H18I 0.9800 . ?
C183 H18J 0.9800 . ?
C183 H18K 0.9800 . ?
C184 H18L 0.9800 . ?
C184 H18M 0.9800 . ?
C184 H18N 0.9800 . ?
C185 C186 1.547(5) . ?
C185 H18O 0.9800 . ?
C185 H18P 0.9800 . ?
C185 H18Q 0.9800 . ?
C186 O64 1.282(5) . ?
C186 N20 1.355(6) . ?
N20 C188 1.465(6) . ?
N20 C187 1.570(6) . ?
C187 H18R 0.9800 . ?
C187 H18S 0.9800 . ?
C187 H18T 0.9800 . ?
C188 H18U 0.9800 . ?
C188 H18V 0.9800 . ?
C188 H18W 0.9800 . ?

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
O37 Ba1 O5 80.97(8) . . ?
O37 Ba1 O34 88.91(8) . 1_464 ?
O5 Ba1 O34 169.86(8) . 1_464 ?
O37 Ba1 O8 155.75(8) . 1_645 ?
O5 Ba1 O8 117.82(8) . 1_645 ?
O34 Ba1 O8 72.08(8) 1_464 1_645 ?
O37 Ba1 O9 143.12(9) . 1_645 ?
O5 Ba1 O9 71.91(8) . 1_645 ?
O34 Ba1 O9 117.44(8) 1_464 1_645 ?
O8 Ba1 O9 46.74(8) 1_645 1_645 ?
O37 Ba1 O36 92.12(8) . 1_564 ?
O5 Ba1 O36 114.65(8) . 1_564 ?
O34 Ba1 O36 66.02(9) 1_464 1_564 ?
O8 Ba1 O36 66.72(8) 1_645 1_564 ?
O9 Ba1 O36 77.60(8) 1_645 1_564 ?
O37 Ba1 O35 82.81(8) . 1_564 ?
O5 Ba1 O35 68.96(8) . 1_564 ?
O34 Ba1 O35 110.52(8) 1_464 1_564 ?
O8 Ba1 O35 89.78(8) 1_645 1_564 ?
O9 Ba1 O35 64.54(8) 1_645 1_564 ?
O36 Ba1 O35 45.75(7) 1_564 1_564 ?
O37 Ba1 O38 114.61(9) . . ?
O5 Ba1 O38 76.60(9) . . ?
O34 Ba1 O38 107.46(9) 1_464 . ?
O8 Ba1 O38 86.07(9) 1_645 . ?
O9 Ba1 O38 83.26(9) 1_645 . ?
O36 Ba1 O38 152.78(8) 1_564 . ?
O35 Ba1 O38 138.35(9) 1_564 . ?
O37 Ba1 O40 76.88(9) . . ?
O5 Ba1 O40 92.24(9) . . ?
O34 Ba1 O40 84.85(9) 1_464 . ?
O8 Ba1 O40 115.01(9) 1_645 . ?
O9 Ba1 O40 127.56(9) 1_645 . ?
O36 Ba1 O40 149.19(8) 1_564 . ?
O35 Ba1 O40 154.33(8) 1_564 . ?
O38 Ba1 O40 44.30(9) . . ?
O37 Ba1 C33 158.97(10) . 1_645 ?
O5 Ba1 C33 94.63(10) . 1_645 ?
O34 Ba1 C33 95.04(10) 1_464 1_645 ?
O8 Ba1 C33 23.57(9) 1_645 1_645 ?
O9 Ba1 C33 23.17(8) 1_645 1_645 ?
O36 Ba1 C33 70.90(9) 1_564 1_645 ?
O35 Ba1 C33 76.45(10) 1_564 1_645 ?
O38 Ba1 C33 83.91(10) . 1_645 ?
O40 Ba1 C33 124.01(10) . 1_645 ?
O37 Ba1 C132 83.72(9) . 1_564 ?
O5 Ba1 C132 91.88(9) . 1_564 ?
O34 Ba1 C132 87.55(10) 1_464 1_564 ?
O8 Ba1 C132 80.63(9) 1_645 1_564 ?
O9 Ba1 C132 72.93(9) 1_645 1_564 ?
O36 Ba1 C132 23.24(8) 1_564 1_564 ?
O35 Ba1 C132 23.04(8) 1_564 1_564 ?
O38 Ba1 C132 155.85(10) . 1_564 ?
O40 Ba1 C132 159.26(9) . 1_564 ?
C33 Ba1 C132 75.84(10) 1_645 1_564 ?
O37 Ba1 N2 95.54(11) . . ?
O5 Ba1 N2 83.70(10) . . ?
O34 Ba1 N2 96.79(10) 1_464 . ?
O8 Ba1 N2 101.42(10) 1_645 . ?
O9 Ba1 N2 105.55(10) 1_645 . ?
O36 Ba1 N2 161.07(10) 1_564 . ?
O35 Ba1 N2 152.56(10) 1_564 . ?
O38 Ba1 N2 22.29(9) . . ?
O40 Ba1 N2 22.01(9) . . ?
C33 Ba1 N2 104.46(11) 1_645 . ?
C132 Ba1 N2 175.58(11) 1_564 . ?
O41 Ba2 O53 99.93(9) . . ?
O41 Ba2 O42 138.21(9) . . ?
O53 Ba2 O42 88.02(10) . . ?
O41 Ba2 O35 75.59(8) . 1_564 ?
O53 Ba2 O35 91.63(9) . 1_564 ?
O42 Ba2 O35 145.65(9) . 1_564 ?
O41 Ba2 O6 74.49(8) . 1_655 ?
O53 Ba2 O6 86.27(9) . 1_655 ?
O42 Ba2 O6 65.10(9) . 1_655 ?
O35 Ba2 O6 149.15(7) 1_564 1_655 ?
O41 Ba2 O9 138.96(8) . 1_645 ?
O53 Ba2 O9 97.53(9) . 1_645 ?
O42 Ba2 O9 78.96(9) . 1_645 ?
O35 Ba2 O9 67.04(8) 1_564 1_645 ?
O6 Ba2 O9 143.75(7) 1_655 1_645 ?
O41 Ba2 O5 80.04(9) . . ?
O53 Ba2 O5 160.81(8) . . ?
O42 Ba2 O5 104.89(9) . . ?
O35 Ba2 O5 69.67(8) 1_564 . ?
O6 Ba2 O5 111.89(8) 1_655 . ?
O9 Ba2 O5 71.76(8) 1_645 . ?
O41 Ba2 O4 83.67(8) . . ?
O53 Ba2 O4 153.67(9) . . ?
O42 Ba2 O4 72.91(9) . . ?
O35 Ba2 O4 114.39(8) 1_564 . ?
O6 Ba2 O4 69.44(8) 1_655 . ?
O9 Ba2 O4 96.43(8) 1_645 . ?
O5 Ba2 O4 45.49(8) . . ?
O41 Ba2 C17 80.45(10) . . ?
O53 Ba2 C17 176.60(10) . . ?
O42 Ba2 C17 89.48(10) . . ?
O35 Ba2 C17 91.74(10) 1_564 . ?
O6 Ba2 C17 90.59(10) 1_655 . ?
O9 Ba2 C17 84.24(10) 1_645 . ?
O5 Ba2 C17 22.58(8) . . ?
O4 Ba2 C17 22.93(8) . . ?
O41 Ba2 Ba1 98.27(7) . . ?
O53 Ba2 Ba1 122.84(7) . . ?
O42 Ba2 Ba1 111.63(7) . . ?
O35 Ba2 Ba1 42.67(6) 1_564 . ?
O6 Ba2 Ba1 150.89(6) 1_655 . ?
O9 Ba2 Ba1 41.88(6) 1_645 . ?
O5 Ba2 Ba1 39.28(6) . . ?
O4 Ba2 Ba1 81.85(6) . . ?
C17 Ba2 Ba1 60.31(8) . . ?
O41 Ba2 Ba3 95.17(6) . . ?
O53 Ba2 Ba3 116.74(7) . . ?
O42 Ba2 Ba3 46.33(7) . . ?
O35 Ba2 Ba3 151.45(6) 1_564 . ?
O6 Ba2 Ba3 40.40(6) 1_655 . ?
O9 Ba2 Ba3 109.47(6) 1_645 . ?
O5 Ba2 Ba3 82.23(6) . . ?
O4 Ba2 Ba3 37.08(6) . . ?
C17 Ba2 Ba3 59.87(8) . . ?
Ba1 Ba2 Ba3 114.878(19) . . ?
O4 Ba3 O13 171.48(9) . . ?
O4 Ba3 O51 84.33(11) . . ?
O13 Ba3 O51 104.15(11) . . ?
O4 Ba3 O43 99.98(9) . . ?
O13 Ba3 O43 82.21(9) . . ?
O51 Ba3 O43 82.27(12) . . ?
O4 Ba3 O47 110.25(10) . . ?
O13 Ba3 O47 70.47(10) . . ?
O51 Ba3 O47 83.85(12) . . ?
O43 Ba3 O47 145.15(11) . . ?
O4 Ba3 O7 98.55(8) . 1_655 ?
O13 Ba3 O7 73.87(8) . 1_655 ?
O51 Ba3 O7 147.86(10) . 1_655 ?
O43 Ba3 O7 127.97(10) . 1_655 ?
O47 Ba3 O7 65.02(10) . 1_655 ?
O4 Ba3 O6 71.14(8) . 1_655 ?
O13 Ba3 O6 100.48(8) . 1_655 ?
O51 Ba3 O6 154.88(10) . 1_655 ?
O43 Ba3 O6 96.39(9) . 1_655 ?
O47 Ba3 O6 109.26(10) . 1_655 ?
O7 Ba3 O6 46.24(7) 1_655 1_655 ?
O4 Ba3 O45 69.06(12) . . ?
O13 Ba3 O45 111.04(12) . . ?
O51 Ba3 O45 80.85(13) . . ?
O43 Ba3 O45 160.68(13) . . ?
O47 Ba3 O45 41.21(12) . . ?
O7 Ba3 O45 70.64(12) 1_655 . ?
O6 Ba3 O45 94.90(11) 1_655 . ?
O4 Ba3 O42 69.90(9) . . ?
O13 Ba3 O42 107.48(8) . . ?
O51 Ba3 O42 108.31(11) . . ?
O43 Ba3 O42 42.69(9) . . ?
O47 Ba3 O42 167.65(10) . . ?
O7 Ba3 O42 102.63(9) 1_655 . ?
O6 Ba3 O42 58.69(8) 1_655 . ?
O45 Ba3 O42 136.66(11) . . ?
O4 Ba3 C25 83.53(10) . 1_655 ?
O13 Ba3 C25 88.05(9) . 1_655 ?
O51 Ba3 C25 161.21(11) . 1_655 ?
O43 Ba3 C25 113.96(11) . 1_655 ?
O47 Ba3 C25 86.97(11) . 1_655 ?
O7 Ba3 C25 23.33(8) 1_655 1_655 ?
O6 Ba3 C25 22.96(8) 1_655 1_655 ?
O45 Ba3 C25 81.44(12) . 1_655 ?
O42 Ba3 C25 80.76(10) . 1_655 ?
O4 Ba3 N5 87.99(10) . . ?
O13 Ba3 N5 91.48(10) . . ?
O51 Ba3 N5 98.59(12) . . ?
O43 Ba3 N5 21.35(9) . . ?
O47 Ba3 N5 161.76(11) . . ?
O7 Ba3 N5 113.46(10) 1_655 . ?
O6 Ba3 N5 75.78(10) 1_655 . ?
O45 Ba3 N5 157.01(13) . . ?
O42 Ba3 N5 22.12(8) . . ?
C25 Ba3 N5 95.26(11) 1_655 . ?
O4 Ba3 Ba4 132.56(6) . . ?
O13 Ba3 Ba4 42.02(5) . . ?
O51 Ba3 Ba4 120.76(9) . . ?
O43 Ba3 Ba4 121.37(7) . . ?
O47 Ba3 Ba4 44.47(9) . . ?
O7 Ba3 Ba4 38.43(5) 1_655 . ?
O6 Ba3 Ba4 81.42(5) 1_655 . ?
O45 Ba3 Ba4 75.84(11) . . ?
O42 Ba3 Ba4 125.90(7) . . ?
C25 Ba3 Ba4 60.11(7) 1_655 . ?
N5 Ba3 Ba4 122.23(8) . . ?
O50 Ba4 O17 94.65(11) . . ?
O50 Ba4 O7 86.90(9) . 1_655 ?
O17 Ba4 O7 133.72(10) . 1_655 ?
O50 Ba4 O49 100.14(11) . . ?
O17 Ba4 O49 150.70(9) . . ?
O7 Ba4 O49 72.66(9) 1_655 . ?
O50 Ba4 O15 88.62(10) . 1_565 ?
O17 Ba4 O15 76.41(10) . 1_565 ?
O7 Ba4 O15 149.80(9) 1_655 1_565 ?
O49 Ba4 O15 78.80(9) . 1_565 ?
O50 Ba4 O14 154.78(9) . . ?
O17 Ba4 O14 69.03(9) . . ?
O7 Ba4 O14 118.31(8) 1_655 . ?
O49 Ba4 O14 87.77(8) . . ?
O15 Ba4 O14 69.31(8) 1_565 . ?
O50 Ba4 O13 158.37(9) . . ?
O17 Ba4 O13 92.55(9) . . ?
O7 Ba4 O13 73.48(8) 1_655 . ?
O49 Ba4 O13 82.91(9) . . ?
O15 Ba4 O13 112.91(8) 1_565 . ?
O14 Ba4 O13 45.86(7) . . ?
O50 Ba4 O47 98.29(11) . . ?
O17 Ba4 O47 69.92(10) . . ?
O7 Ba4 O47 64.12(9) 1_655 . ?
O49 Ba4 O47 131.60(10) . . ?
O15 Ba4 O47 146.03(9) 1_565 . ?
O14 Ba4 O47 93.98(9) . . ?
O13 Ba4 O47 65.25(9) . . ?
O50 Ba4 C50 177.91(11) . . ?
O17 Ba4 C50 84.01(10) . . ?
O7 Ba4 C50 95.19(9) 1_655 . ?
O49 Ba4 C50 80.39(10) . . ?
O15 Ba4 C50 89.50(10) 1_565 . ?
O14 Ba4 C50 23.13(8) . . ?
O13 Ba4 C50 23.59(8) . . ?
O47 Ba4 C50 82.77(11) . . ?
O50 Ba4 Ba5 112.66(8) . . ?
O17 Ba4 Ba5 42.97(7) . . ?
O7 Ba4 Ba5 159.61(6) 1_655 . ?
O49 Ba4 Ba5 107.73(7) . . ?
O15 Ba4 Ba5 42.39(6) 1_565 . ?
O14 Ba4 Ba5 42.41(5) . . ?
O13 Ba4 Ba5 86.26(5) . . ?
O47 Ba4 Ba5 105.55(7) . . ?
C50 Ba4 Ba5 65.28(7) . . ?
O50 Ba4 Ba3 119.47(8) . . ?
O17 Ba4 Ba3 102.73(8) . . ?
O7 Ba4 Ba3 41.10(6) 1_655 . ?
O49 Ba4 Ba3 91.82(7) . . ?
O15 Ba4 Ba3 151.69(6) 1_565 . ?
O14 Ba4 Ba3 83.81(6) . . ?
O13 Ba4 Ba3 38.91(5) . . ?
O47 Ba4 Ba3 40.71(7) . . ?
C50 Ba4 Ba3 62.46(8) . . ?
Ba5 Ba4 Ba3 119.386(15) . . ?
O26 Ba5 O23 96.16(9) 1_645 . ?
O26 Ba5 O48 86.85(11) 1_645 . ?
O23 Ba5 O48 87.75(10) . . ?
O26 Ba5 O14 80.96(9) 1_645 . ?
O23 Ba5 O14 174.22(8) . . ?
O48 Ba5 O14 87.10(10) . . ?
O26 Ba5 O15 113.37(10) 1_645 1_565 ?
O23 Ba5 O15 117.62(8) . 1_565 ?
O48 Ba5 O15 143.79(10) . 1_565 ?
O14 Ba5 O15 68.15(8) . 1_565 ?
O26 Ba5 O17 142.07(10) 1_645 . ?
O23 Ba5 O17 114.63(9) . . ?
O48 Ba5 O17 73.48(10) . . ?
O14 Ba5 O17 66.24(9) . . ?
O15 Ba5 O17 72.48(9) 1_565 . ?
O26 Ba5 O18 160.44(10) 1_645 . ?
O23 Ba5 O18 70.30(9) . . ?
O48 Ba5 O18 78.80(11) . . ?
O14 Ba5 O18 111.17(9) . . ?
O15 Ba5 O18 85.84(9) 1_565 . ?
O17 Ba5 O18 45.06(9) . . ?
O26 Ba5 O16 106.18(10) 1_645 1_565 ?
O23 Ba5 O16 74.33(8) . 1_565 ?
O48 Ba5 O16 158.66(9) . 1_565 ?
O14 Ba5 O16 111.24(8) . 1_565 ?
O15 Ba5 O16 45.77(8) 1_565 1_565 ?
O17 Ba5 O16 103.22(9) . 1_565 ?
O18 Ba5 O16 84.22(9) . 1_565 ?
O26 Ba5 O27 45.99(9) 1_645 1_645 ?
O23 Ba5 O27 67.16(8) . 1_645 ?
O48 Ba5 O27 119.17(9) . 1_645 ?
O14 Ba5 O27 113.36(8) . 1_645 ?
O15 Ba5 O27 95.38(8) 1_565 1_645 ?
O17 Ba5 O27 167.29(9) . 1_645 ?
O18 Ba5 O27 132.34(9) . 1_645 ?
O16 Ba5 O27 64.64(8) 1_565 1_645 ?
O26 Ba5 C66 155.64(13) 1_645 . ?
O23 Ba5 C66 90.66(11) . . ?
O48 Ba5 C66 70.04(12) . . ?
O14 Ba5 C66 90.03(11) . . ?
O15 Ba5 C66 83.48(12) 1_565 . ?
O17 Ba5 C66 23.98(10) . . ?
O18 Ba5 C66 22.16(10) . . ?
O16 Ba5 C66 98.17(12) 1_565 . ?
O27 Ba5 C66 154.43(12) 1_645 . ?
O26 Ba5 C58 113.24(11) 1_645 1_565 ?
O23 Ba5 C58 95.58(10) . 1_565 ?
O48 Ba5 C58 159.04(10) . 1_565 ?
O14 Ba5 C58 90.17(10) . 1_565 ?
O15 Ba5 C58 22.84(8) 1_565 1_565 ?
O17 Ba5 C58 86.40(10) . 1_565 ?
O18 Ba5 C58 82.86(10) . 1_565 ?
O16 Ba5 C58 23.05(8) 1_565 1_565 ?
O27 Ba5 C58 80.89(9) 1_645 1_565 ?
C66 Ba5 C58 89.20(13) . 1_565 ?
O26 Ba5 C99 23.31(11) 1_645 1_645 ?
O23 Ba5 C99 81.99(10) . 1_645 ?
O48 Ba5 C99 104.65(12) . 1_645 ?
O14 Ba5 C99 96.80(10) . 1_645 ?
O15 Ba5 C99 104.20(11) 1_565 1_645 ?
O17 Ba5 C99 162.90(11) . 1_645 ?
O18 Ba5 C99 152.00(11) . 1_645 ?
O16 Ba5 C99 84.56(11) 1_565 1_645 ?
O27 Ba5 C99 22.74(9) 1_645 1_645 ?
C66 Ba5 C99 171.20(13) . 1_645 ?
C58 Ba5 C99 96.30(12) 1_565 1_645 ?
O27 Ba6 O54 142.62(9) 1_645 . ?
O27 Ba6 O55 96.11(10) 1_645 . ?
O54 Ba6 O55 90.17(10) . . ?
O27 Ba6 O22 100.11(9) 1_645 . ?
O54 Ba6 O22 82.88(9) . . ?
O55 Ba6 O22 161.07(10) . . ?
O27 Ba6 O16 69.99(8) 1_645 1_565 ?
O54 Ba6 O16 74.80(8) . 1_565 ?
O55 Ba6 O16 80.70(9) . 1_565 ?
O22 Ba6 O16 114.04(9) . 1_565 ?
O27 Ba6 O25 141.03(8) 1_645 1_655 ?
O54 Ba6 O25 74.57(9) . 1_655 ?
O55 Ba6 O25 94.23(10) . 1_655 ?
O22 Ba6 O25 66.97(9) . 1_655 ?
O16 Ba6 O25 148.92(7) 1_565 1_655 ?
O27 Ba6 O56 78.14(10) 1_645 . ?
O54 Ba6 O56 135.00(10) . . ?
O55 Ba6 O56 106.27(11) . . ?
O22 Ba6 O56 68.02(11) . . ?
O16 Ba6 O56 147.99(10) 1_565 . ?
O25 Ba6 O56 62.89(10) 1_655 . ?
O27 Ba6 O23 68.13(8) 1_645 . ?
O54 Ba6 O23 89.65(9) . . ?
O55 Ba6 O23 151.89(9) . . ?
O22 Ba6 O23 46.14(8) . . ?
O16 Ba6 O23 72.15(8) 1_565 . ?
O25 Ba6 O23 112.76(8) 1_655 . ?
O56 Ba6 O23 93.48(11) . . ?
O27 Ba6 C83 85.58(10) 1_645 . ?
O54 Ba6 C83 83.80(10) . . ?
O55 Ba6 C83 171.96(10) . . ?
O22 Ba6 C83 22.85(9) . . ?
O16 Ba6 C83 92.55(10) 1_565 . ?
O25 Ba6 C83 89.31(10) 1_655 . ?
O56 Ba6 C83 81.77(12) . . ?
O23 Ba6 C83 23.47(8) . . ?
O27 Ba6 Ba5 44.16(6) 1_645 . ?
O54 Ba6 Ba5 99.92(7) . . ?
O55 Ba6 Ba5 113.83(7) . . ?
O22 Ba6 Ba5 84.79(7) . . ?
O16 Ba6 Ba5 41.97(6) 1_565 . ?
O25 Ba6 Ba5 151.60(6) 1_655 . ?
O56 Ba6 Ba5 110.26(9) . . ?
O23 Ba6 Ba5 38.84(5) . . ?
C83 Ba6 Ba5 62.30(8) . . ?
O27 Ba6 Ba7 108.88(6) 1_645 . ?
O54 Ba6 Ba7 95.06(7) . . ?
O55 Ba6 Ba7 128.85(7) . . ?
O22 Ba6 Ba7 35.38(6) . . ?
O16 Ba6 Ba7 149.41(6) 1_565 . ?
O25 Ba6 Ba7 40.02(6) 1_655 . ?
O56 Ba6 Ba7 42.18(8) . . ?
O23 Ba6 Ba7 79.13(5) . . ?
C83 Ba6 Ba7 57.30(8) . . ?
Ba5 Ba6 Ba7 115.192(19) . . ?
O22 Ba7 O31 166.51(9) . . ?
O22 Ba7 O63 110.75(11) . . ?
O31 Ba7 O63 72.88(11) . . ?
O22 Ba7 O68 70.88(11) . . ?
O31 Ba7 O68 121.85(11) . . ?
O63 Ba7 O68 69.61(13) . . ?
O22 Ba7 O57 109.69(12) . . ?
O31 Ba7 O57 75.07(12) . . ?
O63 Ba7 O57 128.92(12) . . ?
O68 Ba7 O57 96.19(14) . . ?
O22 Ba7 O25 66.93(9) . 1_655 ?
O31 Ba7 O25 103.67(9) . 1_655 ?
O63 Ba7 O25 152.97(10) . 1_655 ?
O68 Ba7 O25 129.08(11) . 1_655 ?
O57 Ba7 O25 73.23(11) . 1_655 ?
O22 Ba7 O24 100.56(8) . 1_655 ?
O31 Ba7 O24 66.52(8) . 1_655 ?
O63 Ba7 O24 112.86(10) . 1_655 ?
O68 Ba7 O24 171.19(10) . 1_655 ?
O57 Ba7 O24 88.62(11) . 1_655 ?
O25 Ba7 O24 45.54(8) 1_655 1_655 ?
O22 Ba7 O60 87.93(9) . . ?
O31 Ba7 O60 82.40(9) . . ?
O63 Ba7 O60 62.27(10) . . ?
O68 Ba7 O60 115.10(12) . . ?
O57 Ba7 O60 148.00(12) . . ?
O25 Ba7 O60 90.75(9) 1_655 . ?
O24 Ba7 O60 61.34(9) 1_655 . ?
O22 Ba7 O56 67.41(11) . . ?
O31 Ba7 O56 117.53(11) . . ?
O63 Ba7 O56 145.07(12) . . ?
O68 Ba7 O56 77.55(13) . . ?
O57 Ba7 O56 42.65(12) . . ?
O25 Ba7 O56 60.89(10) 1_655 . ?
O24 Ba7 O56 101.42(10) 1_655 . ?
O60 Ba7 O56 147.56(10) . . ?
O22 Ba7 C91 84.05(10) . 1_655 ?
O31 Ba7 C91 84.53(10) . 1_655 ?
O63 Ba7 C91 134.54(11) . 1_655 ?
O68 Ba7 C91 151.43(12) . 1_655 ?
O57 Ba7 C91 79.21(12) . 1_655 ?
O25 Ba7 C91 22.60(8) 1_655 1_655 ?
O24 Ba7 C91 22.99(8) 1_655 1_655 ?
O60 Ba7 C91 76.25(10) . 1_655 ?
O56 Ba7 C91 80.36(11) . 1_655 ?
O22 Ba7 N13 87.11(13) . . ?
O31 Ba7 N13 97.00(13) . . ?
O63 Ba7 N13 144.45(13) . . ?
O68 Ba7 N13 89.20(15) . . ?
O57 Ba7 N13 22.58(12) . . ?
O25 Ba7 N13 61.95(12) 1_655 . ?
O24 Ba7 N13 92.51(13) 1_655 . ?
O60 Ba7 N13 151.91(13) . . ?
O56 Ba7 N13 20.57(11) . . ?
C91 Ba7 N13 75.74(13) 1_655 . ?
O22 Ba7 Ba8 125.37(6) . . ?
O31 Ba7 Ba8 42.11(6) . . ?
O63 Ba7 Ba8 73.04(9) . . ?
O68 Ba7 Ba8 142.63(10) . . ?
O57 Ba7 Ba8 106.38(10) . . ?
O25 Ba7 Ba8 86.51(6) 1_655 . ?
O24 Ba7 Ba8 41.06(6) 1_655 . ?
O60 Ba7 Ba8 43.78(7) . . ?
O56 Ba7 Ba8 138.31(9) . . ?
C91 Ba7 Ba8 64.04(8) 1_655 . ?
N13 Ba7 Ba8 122.11(12) . . ?
O62 Ba8 O24 87.56(10) . 1_655 ?
O62 Ba8 O33 110.46(10) . 1_465 ?
O24 Ba8 O33 161.79(8) 1_655 1_465 ?
O62 Ba8 O32 147.57(11) . . ?
O24 Ba8 O32 92.78(8) 1_655 . ?
O33 Ba8 O32 70.71(8) 1_465 . ?
O62 Ba8 O59 81.02(11) . . ?
O24 Ba8 O59 109.46(9) 1_655 . ?
O33 Ba8 O59 77.11(9) 1_465 . ?
O32 Ba8 O59 128.66(9) . . ?
O62 Ba8 O31 154.50(10) . . ?
O24 Ba8 O31 68.21(8) 1_655 . ?
O33 Ba8 O31 94.24(8) 1_465 . ?
O32 Ba8 O31 46.66(8) . . ?
O59 Ba8 O31 99.13(9) . . ?
O62 Ba8 O66 84.76(10) . 1_465 ?
O24 Ba8 O66 114.27(9) 1_655 1_465 ?
O33 Ba8 O66 66.63(9) 1_465 1_465 ?
O32 Ba8 O66 65.58(9) . 1_465 ?
O59 Ba8 O66 133.14(10) . 1_465 ?
O31 Ba8 O66 111.81(9) . 1_465 ?
O62 Ba8 O60 79.82(10) . . ?
O24 Ba8 O60 63.56(10) 1_655 . ?
O33 Ba8 O60 120.71(10) 1_465 . ?
O32 Ba8 O60 128.85(9) . . ?
O59 Ba8 O60 45.91(9) . . ?
O31 Ba8 O60 82.20(9) . . ?
O66 Ba8 O60 164.47(8) 1_465 . ?
O62 Ba8 C116 160.98(12) . . ?
O24 Ba8 C116 79.29(10) 1_655 . ?
O33 Ba8 C116 82.59(10) 1_465 . ?
O32 Ba8 C116 22.96(9) . . ?
O59 Ba8 C116 116.22(11) . . ?
O31 Ba8 C116 23.74(9) . . ?
O66 Ba8 C116 88.18(11) 1_465 . ?
O60 Ba8 C116 105.93(11) . . ?
O62 Ba8 N14 77.38(12) . . ?
O24 Ba8 N14 87.03(10) 1_655 . ?
O33 Ba8 N14 99.16(10) 1_465 . ?
O32 Ba8 N14 135.05(10) . . ?
O59 Ba8 N14 22.53(9) . . ?
O31 Ba8 N14 92.97(10) . . ?
O66 Ba8 N14 151.65(10) 1_465 . ?
O60 Ba8 N14 23.58(9) . . ?
C116 Ba8 N14 115.18(12) . . ?
O62 Ba8 O67 81.40(11) . 1_465 ?
O24 Ba8 O67 75.19(9) 1_655 1_465 ?
O33 Ba8 O67 104.10(9) 1_465 1_465 ?
O32 Ba8 O67 67.43(9) . 1_465 ?
O59 Ba8 O67 161.58(9) . 1_465 ?
O31 Ba8 O67 99.10(9) . 1_465 ?
O66 Ba8 O67 39.10(9) 1_465 1_465 ?
O60 Ba8 O67 135.04(10) . 1_465 ?
C116 Ba8 O67 81.99(11) . 1_465 ?
N14 Ba8 O67 152.81(10) . 1_465 ?
O62 Ba8 N17 90.88(12) . 1_465 ?
O24 Ba8 N17 94.73(10) 1_655 1_465 ?
O33 Ba8 N17 82.77(10) 1_465 1_465 ?
O32 Ba8 N17 56.75(10) . 1_465 ?
O59 Ba8 N17 153.98(10) . 1_465 ?
O31 Ba8 N17 98.65(10) . 1_465 ?
O66 Ba8 N17 20.85(9) 1_465 1_465 ?
O60 Ba8 N17 156.47(11) . 1_465 ?
C116 Ba8 N17 76.73(12) . 1_465 ?
N14 Ba8 N17 168.06(11) . 1_465 ?
O67 Ba8 N17 21.45(8) 1_465 1_465 ?
O64 Ba9 O52 88.64(11) . . ?
O64 Ba9 O36 93.63(10) . 1_655 ?
O52 Ba9 O36 141.10(8) . 1_655 ?
O64 Ba9 O32 94.95(10) . 1_645 ?
O52 Ba9 O32 76.25(9) . 1_645 ?
O36 Ba9 O32 141.86(8) 1_655 1_645 ?
O64 Ba9 O34 151.04(9) . . ?
O52 Ba9 O34 94.47(10) . . ?
O36 Ba9 O34 66.36(9) 1_655 . ?
O32 Ba9 O34 113.77(9) 1_645 . ?
O64 Ba9 O8 82.27(10) . 1_736 ?
O52 Ba9 O8 73.83(9) . 1_736 ?
O36 Ba9 O8 68.05(8) 1_655 1_736 ?
O32 Ba9 O8 150.00(8) 1_645 1_736 ?
O34 Ba9 O8 71.08(8) . 1_736 ?
O64 Ba9 O66 112.42(10) . . ?
O52 Ba9 O66 136.04(9) . . ?
O36 Ba9 O66 78.10(8) 1_655 . ?
O32 Ba9 O66 64.28(8) 1_645 . ?
O34 Ba9 O66 84.82(9) . . ?
O8 Ba9 O66 144.05(8) 1_736 . ?
O64 Ba9 O33 163.12(9) . . ?
O52 Ba9 O33 85.50(9) . . ?
O36 Ba9 O33 100.87(8) 1_655 . ?
O32 Ba9 O33 68.28(8) 1_645 . ?
O34 Ba9 O33 45.52(8) . . ?
O8 Ba9 O33 111.09(8) 1_736 . ?
O66 Ba9 O33 63.02(9) . . ?
O64 Ba9 O65 69.01(10) . . ?
O52 Ba9 O65 133.32(9) . . ?
O36 Ba9 O65 82.73(9) 1_655 . ?
O32 Ba9 O65 66.08(9) 1_645 . ?
O34 Ba9 O65 125.00(9) . . ?
O8 Ba9 O65 137.46(9) 1_736 . ?
O66 Ba9 O65 43.47(9) . . ?
O33 Ba9 O65 104.10(9) . . ?
O64 Ba9 C124 172.87(10) . . ?
O52 Ba9 C124 88.80(11) . . ?
O36 Ba9 C124 84.22(10) 1_655 . ?
O32 Ba9 C124 90.90(10) 1_645 . ?
O34 Ba9 C124 22.88(9) . . ?
O8 Ba9 C124 90.63(10) 1_736 . ?
O66 Ba9 C124 73.84(10) . . ?
O33 Ba9 C124 22.70(8) . . ?
O65 Ba9 C124 117.30(10) . . ?
O64 Ba9 N17 90.62(12) . . ?
O52 Ba9 N17 134.43(10) . . ?
O36 Ba9 N17 84.42(9) 1_655 . ?
O32 Ba9 N17 58.43(10) 1_645 . ?
O34 Ba9 N17 107.09(10) . . ?
O8 Ba9 N17 150.92(10) 1_736 . ?
O66 Ba9 N17 22.53(9) . . ?
O33 Ba9 N17 82.32(10) . . ?
O65 Ba9 N17 21.90(9) . . ?
C124 Ba9 N17 95.92(12) . . ?
O64 Ba9 Ba1 112.29(7) . 1_646 ?
O52 Ba9 Ba1 101.79(7) . 1_646 ?
O36 Ba9 Ba1 42.07(6) 1_655 1_646 ?
O32 Ba9 Ba1 152.71(6) 1_645 1_646 ?
O34 Ba9 Ba1 38.93(6) . 1_646 ?
O8 Ba9 Ba1 40.88(5) 1_736 1_646 ?
O66 Ba9 Ba1 104.53(6) . 1_646 ?
O33 Ba9 Ba1 84.43(6) . 1_646 ?
O65 Ba9 Ba1 124.34(7) . 1_646 ?
C124 Ba9 Ba1 61.81(8) . 1_646 ?
N17 Ba9 Ba1 120.33(8) . 1_646 ?
C11 O1 C10 116.6(3) . . ?
C27 O2 C26 116.6(3) . . ?
C19 O3 C18 120.6(3) . . ?
C17 O4 Ba3 162.6(3) . . ?
C17 O4 Ba2 93.7(3) . . ?
Ba3 O4 Ba2 101.99(10) . . ?
C17 O5 Ba1 147.8(3) . . ?
C17 O5 Ba2 99.7(3) . . ?
Ba1 O5 Ba2 100.07(9) . . ?
C25 O6 Ba2 147.7(2) . 1_455 ?
C25 O6 Ba3 94.5(2) . 1_455 ?
Ba2 O6 Ba3 101.05(9) 1_455 1_455 ?
C25 O7 Ba4 149.9(3) . 1_455 ?
C25 O7 Ba3 94.7(2) . 1_455 ?
Ba4 O7 Ba3 100.47(9) 1_455 1_455 ?
C33 O8 Ba9 133.4(3) . 1_374 ?
C33 O8 Ba1 94.5(2) . 1_465 ?
Ba9 O8 Ba1 98.31(8) 1_374 1_465 ?
C33 O9 Ba2 156.5(3) . 1_465 ?
C33 O9 Ba1 93.6(3) . 1_465 ?
Ba2 O9 Ba1 97.43(8) 1_465 1_465 ?
C44 O10 C43 119.1(3) . . ?
C52 O11 C51 119.0(3) . . ?
C60 O12 C59 114.9(4) . . ?
C50 O13 Ba3 168.9(3) . . ?
C50 O13 Ba4 91.3(2) . . ?
Ba3 O13 Ba4 99.07(8) . . ?
C50 O14 Ba4 95.3(2) . . ?
C50 O14 Ba5 165.2(3) . . ?
Ba4 O14 Ba5 95.53(8) . . ?
C58 O15 Ba4 152.7(3) . 1_545 ?
C58 O15 Ba5 95.6(3) . 1_545 ?
Ba4 O15 Ba5 96.42(10) 1_545 1_545 ?
C58 O16 Ba6 165.7(3) . 1_545 ?
C58 O16 Ba5 93.4(3) . 1_545 ?
Ba6 O16 Ba5 97.69(8) 1_545 1_545 ?
C66 O17 Ba4 145.0(3) . . ?
C66 O17 Ba5 90.2(3) . . ?
Ba4 O17 Ba5 97.44(11) . . ?
C66 O18 Ba5 91.9(3) . . ?
C77 O19 C76 115.4(3) . . ?
C85 O20 C84 120.1(3) . . ?
C93 O21 C92 116.6(3) . . ?
C83 O22 Ba7 145.1(3) . . ?
C83 O22 Ba6 100.6(3) . . ?
Ba7 O22 Ba6 108.15(11) . . ?
C83 O23 Ba5 170.9(3) . . ?
C83 O23 Ba6 90.8(3) . . ?
Ba5 O23 Ba6 98.13(9) . . ?
C91 O24 Ba8 170.1(3) . 1_455 ?
C91 O24 Ba7 94.8(3) . 1_455 ?
Ba8 O24 Ba7 94.88(9) 1_455 1_455 ?
C91 O25 Ba6 158.5(3) . 1_455 ?
C91 O25 Ba7 96.2(3) . 1_455 ?
Ba6 O25 Ba7 101.05(9) 1_455 1_455 ?
C99 O26 Ba5 103.0(3) . 1_465 ?
C99 O27 Ba6 168.0(3) . 1_465 ?
C99 O27 Ba5 89.6(3) . 1_465 ?
Ba6 O27 Ba5 97.11(8) 1_465 1_465 ?
C110 O28 C109 116.6(3) . . ?
C118 O29 C117 117.8(3) . . ?
C126 O30 C125 119.6(3) . . ?
C116 O31 Ba7 156.2(3) . . ?
C116 O31 Ba8 93.8(3) . . ?
Ba7 O31 Ba8 96.50(9) . . ?
C116 O32 Ba9 145.4(3) . 1_465 ?
C116 O32 Ba8 95.1(3) . . ?
Ba9 O32 Ba8 103.47(9) 1_465 . ?
C124 O33 Ba8 151.2(3) . 1_645 ?
C124 O33 Ba9 93.0(3) . . ?
Ba8 O33 Ba9 100.76(10) 1_645 . ?
C124 O34 Ba1 159.9(3) . 1_646 ?
C124 O34 Ba9 99.2(3) . . ?
Ba1 O34 Ba9 100.88(10) 1_646 . ?
C132 O35 Ba2 147.6(2) . 1_546 ?
C132 O35 Ba1 93.9(2) . 1_546 ?
Ba2 O35 Ba1 96.88(8) 1_546 1_546 ?
C132 O36 Ba9 159.9(3) . 1_455 ?
C132 O36 Ba1 94.1(2) . 1_546 ?
Ba9 O36 Ba1 97.52(9) 1_455 1_546 ?
C134 O37 Ba1 143.2(3) . . ?
N2 O38 Ba1 98.8(3) . . ?
N2 O40 Ba1 96.6(3) . . ?
C142 O41 Ba2 174.0(3) . . ?
N5 O42 Ba2 177.5(3) . . ?
N5 O42 Ba3 85.9(3) . . ?
Ba2 O42 Ba3 94.62(9) . . ?
N5 O43 Ba3 104.8(3) . . ?
N6 O45 Ba3 94.2(4) . . ?
N6 O47 Ba3 111.0(4) . . ?
N6 O47 Ba4 112.7(4) . . ?
Ba3 O47 Ba4 94.82(12) . . ?
C154 O48 Ba5 134.1(4) . . ?
C146 O49 Ba4 148.2(3) . . ?
C150 O50 Ba4 144.4(4) . . ?
C178 O51 Ba3 126.9(5) . . ?
C138 O53 Ba2 166.0(3) . . ?
C162 O54 Ba6 169.3(4) . . ?
C158 O55 Ba6 131.6(4) . . ?
N13 O56 Ba6 129.2(5) . . ?
N13 O56 Ba7 97.1(4) . . ?
Ba6 O56 Ba7 97.38(12) . . ?
N13 O57 Ba7 99.9(4) . . ?
N14 O59 Ba8 99.0(3) . . ?
N14 O60 Ba8 94.3(3) . . ?
N14 O60 Ba7 135.3(3) . . ?
Ba8 O60 Ba7 91.94(9) . . ?
C166 O62 Ba8 142.0(4) . . ?
C170 O63 Ba7 154.6(4) . . ?
N17 O65 Ba9 93.0(3) . . ?
N17 O66 Ba8 106.2(3) . 1_645 ?
N17 O66 Ba9 94.4(3) . . ?
Ba8 O66 Ba9 99.81(10) 1_645 . ?
N17 O67 Ba8 81.9(3) . 1_645 ?
C182 O68 Ba7 142.9(5) . . ?
C134 N1 C136 117.6(5) . . ?
C134 N1 C135 127.1(5) . . ?
C136 N1 C135 115.1(4) . . ?
O40 N2 O38 120.2(5) . . ?
O40 N2 O39 120.5(5) . . ?
O38 N2 O39 118.7(5) . . ?
O40 N2 Ba1 61.3(3) . . ?
O38 N2 Ba1 58.9(3) . . ?
O39 N2 Ba1 170.7(4) . . ?
C142 N3 C144 122.1(5) . . ?
C142 N3 C143 123.6(5) . . ?
C144 N3 C143 114.3(5) . . ?
C138 N4 C139 124.2(5) . . ?
C138 N4 C140 120.6(6) . . ?
C139 N4 C140 115.2(4) . . ?
O43 N5 O42 122.2(5) . . ?
O43 N5 O44 120.2(4) . . ?
O42 N5 O44 117.5(5) . . ?
O43 N5 Ba3 53.8(2) . . ?
O42 N5 Ba3 72.0(3) . . ?
O44 N5 Ba3 157.0(3) . . ?
O47 N6 O46 121.9(6) . . ?
O47 N6 O45 109.6(6) . . ?
O46 N6 O45 122.0(6) . . ?
C146 N7 C148 122.3(5) . . ?
C146 N7 C147 123.9(5) . . ?
C148 N7 C147 113.9(4) . . ?
C150 N8 C152 117.5(6) . . ?
C150 N8 C151 123.4(6) . . ?
C152 N8 C151 119.1(5) . . ?
C154 N9 C156 112.8(7) . . ?
C154 N9 C155 118.3(7) . . ?
C156 N9 C155 127.8(7) . . ?
C158 N10 C160 117.1(6) . . ?
C158 N10 C159 121.6(6) . . ?
C160 N10 C159 121.1(5) . . ?
C162 N11 C164 129.2(6) . . ?
C162 N11 C163 118.2(6) . . ?
C164 N11 C163 112.6(5) . . ?
C170 N12 C172 118.4(6) . . ?
C170 N12 C171 122.6(6) . . ?
C172 N12 C171 119.1(6) . . ?
O56 N13 O58 133.7(7) . . ?
O56 N13 O57 117.7(7) . . ?
O58 N13 O57 106.6(6) . . ?
O56 N13 Ba7 62.3(4) . . ?
O58 N13 Ba7 163.8(5) . . ?
O57 N13 Ba7 57.5(4) . . ?
O59 N14 O61 118.3(5) . . ?
O59 N14 O60 119.7(5) . . ?
O61 N14 O60 121.9(5) . . ?
O59 N14 Ba8 58.4(3) . . ?
O61 N14 Ba8 168.7(3) . . ?
O60 N14 Ba8 62.1(3) . . ?
C166 N15 C167 116.2(7) . . ?
C166 N15 C168 124.9(7) . . ?
C167 N15 C168 118.3(6) . . ?
O65 N17 O67 121.5(5) . . ?
O65 N17 O66 123.5(5) . . ?
O67 N17 O66 114.9(5) . . ?
O65 N17 Ba9 65.1(3) . . ?
O67 N17 Ba9 152.6(3) . . ?
O66 N17 Ba9 63.1(2) . . ?
O65 N17 Ba8 137.2(3) . 1_645 ?
O67 N17 Ba8 76.6(3) . 1_645 ?
O66 N17 Ba8 53.0(2) . 1_645 ?
Ba9 N17 Ba8 82.54(11) . 1_645 ?
C178 N18 C180 111.4(7) . . ?
C178 N18 C179 117.3(6) . . ?
C180 N18 C179 131.3(7) . . ?
C182 N19 C183 119.5(7) . . ?
C182 N19 C184 111.2(7) . . ?
C183 N19 C184 129.0(7) . . ?
C2 C1 C6 119.6(4) . . ?
C2 C1 C10 119.8(4) . . ?
C6 C1 C10 120.3(4) . . ?
C3 C2 C1 121.2(4) . . ?
C3 C2 C7 118.2(4) . . ?
C1 C2 C7 120.3(4) . . ?
C2 C3 C4 120.6(4) . . ?
C2 C3 C26 119.7(4) . . ?
C4 C3 C26 119.4(4) . . ?
C5 C4 C3 119.7(4) . . ?
C5 C4 C8 118.6(3) . . ?
C3 C4 C8 121.6(4) . . ?
C4 C5 C6 119.4(4) . . ?
C4 C5 C18 121.8(4) . . ?
C6 C5 C18 118.8(4) . . ?
C1 C6 C5 119.2(4) . . ?
C1 C6 C9 119.6(4) . . ?
C5 C6 C9 121.1(4) . . ?
C2 C7 H7A 109.5 . . ?
C2 C7 H7B 109.5 . . ?
H7A C7 H7B 109.5 . . ?
C2 C7 H7C 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C4 C8 H8A 109.5 . . ?
C4 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C4 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C9 H9A 109.5 . . ?
C6 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C6 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
O1 C10 C1 110.3(3) . . ?
O1 C10 H10A 109.6 . . ?
C1 C10 H10A 109.6 . . ?
O1 C10 H10B 109.6 . . ?
C1 C10 H10B 109.6 . . ?
H10A C10 H10B 108.1 . . ?
O1 C11 C12 117.3(4) . . ?
O1 C11 C16 124.3(4) . . ?
C12 C11 C16 118.4(5) . . ?
C11 C12 C13 120.7(5) . . ?
C11 C12 H12 119.7 . . ?
C13 C12 H12 119.7 . . ?
C12 C13 C14 122.2(5) . . ?
C12 C13 H13 118.9 . . ?
C14 C13 H13 118.9 . . ?
C15 C14 C13 115.2(4) . . ?
C15 C14 C17 120.8(4) . . ?
C13 C14 C17 124.0(4) . . ?
C14 C15 C16 123.8(4) . . ?
C14 C15 H15 118.1 . . ?
C16 C15 H15 118.1 . . ?
C15 C16 C11 119.5(5) . . ?
C15 C16 H16 120.2 . . ?
C11 C16 H16 120.2 . . ?
O5 C17 O4 121.0(4) . . ?
O5 C17 C14 119.5(4) . . ?
O4 C17 C14 119.5(4) . . ?
O5 C17 Ba2 57.7(2) . . ?
O4 C17 Ba2 63.4(2) . . ?
C14 C17 Ba2 175.2(3) . . ?
O3 C18 C5 106.3(3) . . ?
O3 C18 H18A 110.5 . . ?
C5 C18 H18A 110.5 . . ?
O3 C18 H18B 110.5 . . ?
C5 C18 H18B 110.5 . . ?
H18A C18 H18B 108.7 . . ?
O3 C19 C24 115.8(4) . . ?
O3 C19 C20 123.0(4) . . ?
C24 C19 C20 121.1(4) . . ?
C21 C20 C19 118.2(4) . . ?
C21 C20 H20 120.9 . . ?
C19 C20 H20 120.9 . . ?
C22 C21 C20 120.9(4) . . ?
C22 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
C21 C22 C23 118.9(4) . . ?
C21 C22 C25 120.8(4) . . ?
C23 C22 C25 120.1(4) . . ?
C24 C23 C22 121.5(4) . . ?
C24 C23 H23 119.2 . . ?
C22 C23 H23 119.2 . . ?
C19 C24 C23 119.0(4) . . ?
C19 C24 H24 120.5 . . ?
C23 C24 H24 120.5 . . ?
O6 C25 O7 124.2(4) . . ?
O6 C25 C22 118.7(4) . . ?
O7 C25 C22 117.0(4) . . ?
O6 C25 Ba3 62.5(2) . 1_455 ?
O7 C25 Ba3 62.0(2) . 1_455 ?
C22 C25 Ba3 172.6(3) . 1_455 ?
O2 C26 C3 107.9(3) . . ?
O2 C26 H26A 110.1 . . ?
C3 C26 H26A 110.1 . . ?
O2 C26 H26B 110.1 . . ?
C3 C26 H26B 110.1 . . ?
H26A C26 H26B 108.4 . . ?
O2 C27 C32 116.5(4) . . ?
O2 C27 C28 124.4(4) . . ?
C32 C27 C28 119.1(4) . . ?
C27 C28 C29 119.3(5) . . ?
C27 C28 H28 120.4 . . ?
C29 C28 H28 120.4 . . ?
C30 C29 C28 120.3(5) . . ?
C30 C29 H29 119.9 . . ?
C28 C29 H29 119.9 . . ?
C29 C30 C31 119.6(4) . . ?
C29 C30 C33 120.7(4) . . ?
C31 C30 C33 119.6(4) . . ?
C32 C31 C30 118.8(4) . . ?
C32 C31 H31 120.6 . . ?
C30 C31 H31 120.6 . . ?
C27 C32 C31 122.9(5) . . ?
C27 C32 H32 118.6 . . ?
C31 C32 H32 118.6 . . ?
O9 C33 O8 125.1(4) . . ?
O9 C33 C30 117.7(4) . . ?
O8 C33 C30 117.0(4) . . ?
O9 C33 Ba1 63.2(2) . 1_465 ?
O8 C33 Ba1 61.9(2) . 1_465 ?
C30 C33 Ba1 173.9(3) . 1_465 ?
C39 C34 C35 120.4(4) . . ?
C39 C34 C43 121.3(4) . . ?
C35 C34 C43 118.1(4) . . ?
C36 C35 C34 120.9(4) . . ?
C36 C35 C40 119.8(4) . . ?
C34 C35 C40 119.3(4) . . ?
C37 C36 C35 118.3(4) . . ?
C37 C36 C51 119.7(4) . . ?
C35 C36 C51 121.9(4) . . ?
C36 C37 C38 122.7(4) . . ?
C36 C37 C41 120.8(4) . . ?
C38 C37 C41 116.3(4) . . ?
C37 C38 C39 118.2(4) . . ?
C37 C38 C59 121.9(4) . . ?
C39 C38 C59 119.1(4) . . ?
C34 C39 C38 119.4(4) . . ?
C34 C39 C42 120.7(4) . . ?
C38 C39 C42 119.8(4) . . ?
C35 C40 H40A 109.5 . . ?
C35 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C35 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C37 C41 H41A 109.5 . . ?
C37 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C37 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O10 C43 C34 105.1(3) . . ?
O10 C43 H43A 110.7 . . ?
C34 C43 H43A 110.7 . . ?
O10 C43 H43B 110.7 . . ?
C34 C43 H43B 110.7 . . ?
H43A C43 H43B 108.8 . . ?
C45 C44 C49 119.9(4) . . ?
C45 C44 O10 125.7(4) . . ?
C49 C44 O10 114.1(4) . . ?
C44 C45 C46 119.2(4) . . ?
C44 C45 H45 120.4 . . ?
C46 C45 H45 120.4 . . ?
C45 C46 C47 122.9(4) . . ?
C45 C46 H46 118.5 . . ?
C47 C46 H46 118.5 . . ?
C46 C47 C48 116.9(4) . . ?
C46 C47 C50 122.9(4) . . ?
C48 C47 C50 120.1(4) . . ?
C49 C48 C47 119.4(4) . . ?
C49 C48 H48 120.3 . . ?
C47 C48 H48 120.3 . . ?
C44 C49 C48 121.6(4) . . ?
C44 C49 H49 119.2 . . ?
C48 C49 H49 119.2 . . ?
O14 C50 O13 122.8(4) . . ?
O14 C50 C47 119.0(4) . . ?
O13 C50 C47 118.2(4) . . ?
O14 C50 Ba4 61.5(2) . . ?
O13 C50 Ba4 65.1(2) . . ?
C47 C50 Ba4 158.4(3) . . ?
O11 C51 C36 107.8(3) . . ?
O11 C51 H51A 110.1 . . ?
C36 C51 H51A 110.1 . . ?
O11 C51 H51B 110.1 . . ?
C36 C51 H51B 110.1 . . ?
H51A C51 H51B 108.5 . . ?
O11 C52 C57 115.7(4) . . ?
O11 C52 C53 125.0(4) . . ?
C57 C52 C53 119.2(4) . . ?
C52 C53 C54 118.8(4) . . ?
C52 C53 H53 120.6 . . ?
C54 C53 H53 120.6 . . ?
C55 C54 C53 121.2(4) . . ?
C55 C54 H54 119.4 . . ?
C53 C54 H54 119.4 . . ?
C54 C55 C56 117.6(4) . . ?
C54 C55 C58 119.3(4) . . ?
C56 C55 C58 122.8(4) . . ?
C57 C56 C55 121.4(4) . . ?
C57 C56 H56 119.3 . . ?
C55 C56 H56 119.3 . . ?
C56 C57 C52 121.7(4) . . ?
C56 C57 H57 119.2 . . ?
C52 C57 H57 119.2 . . ?
O15 C58 O16 124.6(4) . . ?
O15 C58 C55 116.8(4) . . ?
O16 C58 C55 118.6(4) . . ?
O15 C58 Ba5 61.5(2) . 1_545 ?
O16 C58 Ba5 63.6(2) . 1_545 ?
C55 C58 Ba5 172.6(3) . 1_545 ?
O12 C59 C38 102.0(3) . . ?
O12 C59 H59A 111.4 . . ?
C38 C59 H59A 111.4 . . ?
O12 C59 H59B 111.4 . . ?
C38 C59 H59B 111.4 . . ?
H59A C59 H59B 109.2 . . ?
C65 C60 C61 125.4(6) . . ?
C65 C60 O12 119.8(6) . . ?
C61 C60 O12 114.8(5) . . ?
C60 C61 C62 121.9(6) . . ?
C60 C61 H61 119.1 . . ?
C62 C61 H61 119.1 . . ?
C63 C62 C61 115.8(5) . . ?
C63 C62 H62 122.1 . . ?
C61 C62 H62 122.1 . . ?
C62 C63 C64 120.0(6) . . ?
C62 C63 C66 115.1(5) . 1_645 ?
C64 C63 C66 124.9(5) . 1_645 ?
C65 C64 C63 122.2(5) . . ?
C65 C64 H64 118.9 . . ?
C63 C64 H64 118.9 . . ?
C60 C65 C64 114.3(6) . . ?
C60 C65 H65 122.8 . . ?
C64 C65 H65 122.8 . . ?
O18 C66 O17 126.3(6) . . ?
O18 C66 C63 118.8(5) . 1_465 ?
O17 C66 C63 114.4(5) . 1_465 ?
O18 C66 Ba5 65.9(3) . . ?
O17 C66 Ba5 65.8(3) . . ?
C63 C66 Ba5 147.4(3) 1_465 . ?
C72 C67 C68 120.6(4) . . ?
C72 C67 C76 118.8(3) . . ?
C68 C67 C76 120.6(3) . . ?
C69 C68 C67 119.3(4) . . ?
C69 C68 C73 121.8(4) . . ?
C67 C68 C73 118.8(4) . . ?
C68 C69 C70 121.5(4) . . ?
C68 C69 C92 116.8(4) . . ?
C70 C69 C92 121.5(4) . . ?
C71 C70 C69 119.4(4) . . ?
C71 C70 C74 120.0(4) . . ?
C69 C70 C74 120.6(4) . . ?
C70 C71 C72 121.0(4) . . ?
C70 C71 C84 122.3(4) . . ?
C72 C71 C84 116.6(3) . . ?
C67 C72 C71 117.7(3) . . ?
C67 C72 C75 121.2(4) . . ?
C71 C72 C75 121.1(3) . . ?
C68 C73 H73A 109.5 . . ?
C68 C73 H73B 109.5 . . ?
H73A C73 H73B 109.5 . . ?
C68 C73 H73C 109.5 . . ?
H73A C73 H73C 109.5 . . ?
H73B C73 H73C 109.5 . . ?
C70 C74 H74A 109.5 . . ?
C70 C74 H74B 109.5 . . ?
H74A C74 H74B 109.5 . . ?
C70 C74 H74C 109.5 . . ?
H74A C74 H74C 109.5 . . ?
H74B C74 H74C 109.5 . . ?
C72 C75 H75A 109.5 . . ?
C72 C75 H75B 109.5 . . ?
H75A C75 H75B 109.5 . . ?
C72 C75 H75C 109.5 . . ?
H75A C75 H75C 109.5 . . ?
H75B C75 H75C 109.5 . . ?
O19 C76 C67 109.6(3) . . ?
O19 C76 H76A 109.7 . . ?
C67 C76 H76A 109.7 . . ?
O19 C76 H76B 109.7 . . ?
C67 C76 H76B 109.7 . . ?
H76A C76 H76B 108.2 . . ?
O19 C77 C82 117.2(4) . . ?
O19 C77 C78 123.6(4) . . ?
C82 C77 C78 118.9(4) . . ?
C79 C78 C77 118.7(4) . . ?
C79 C78 H78 120.7 . . ?
C77 C78 H78 120.7 . . ?
C80 C79 C78 122.3(5) . . ?
C80 C79 H79 118.8 . . ?
C78 C79 H79 118.8 . . ?
C81 C80 C79 117.6(4) . . ?
C81 C80 C83 123.6(4) . . ?
C79 C80 C83 118.8(4) . . ?
C82 C81 C80 121.9(4) . . ?
C82 C81 H81 119.1 . . ?
C80 C81 H81 119.1 . . ?
C81 C82 C77 120.3(5) . . ?
C81 C82 H82 119.8 . . ?
C77 C82 H82 119.8 . . ?
O22 C83 O23 121.5(4) . . ?
O22 C83 C80 119.6(4) . . ?
O23 C83 C80 118.8(4) . . ?
O22 C83 Ba6 56.6(2) . . ?
O23 C83 Ba6 65.7(2) . . ?
C80 C83 Ba6 167.8(3) . . ?
O20 C84 C71 108.8(3) . . ?
O20 C84 H84A 109.9 . . ?
C71 C84 H84A 109.9 . . ?
O20 C84 H84B 109.9 . . ?
C71 C84 H84B 109.9 . . ?
H84A C84 H84B 108.3 . . ?
O20 C85 C86 114.7(4) . . ?
O20 C85 C90 124.1(4) . . ?
C86 C85 C90 121.1(4) . . ?
C85 C86 C87 120.0(4) . . ?
C85 C86 H86 120.0 . . ?
C87 C86 H86 120.0 . . ?
C86 C87 C88 120.2(4) . . ?
C86 C87 H87 119.9 . . ?
C88 C87 H87 119.9 . . ?
C89 C88 C87 118.6(4) . . ?
C89 C88 C91 121.3(4) . . ?
C87 C88 C91 120.1(4) . . ?
C88 C89 C90 122.7(4) . . ?
C88 C89 H89 118.7 . . ?
C90 C89 H89 118.7 . . ?
C85 C90 C89 117.4(4) . . ?
C85 C90 H90 121.3 . . ?
C89 C90 H90 121.3 . . ?
O25 C91 O24 123.3(4) . . ?
O25 C91 C88 118.9(4) . . ?
O24 C91 C88 117.8(4) . . ?
O25 C91 Ba7 61.2(2) . 1_455 ?
O24 C91 Ba7 62.2(2) . 1_455 ?
C88 C91 Ba7 176.9(3) . 1_455 ?
O21 C92 C69 110.6(3) . . ?
O21 C92 H92A 109.5 . . ?
C69 C92 H92A 109.5 . . ?
O21 C92 H92B 109.5 . . ?
C69 C92 H92B 109.5 . . ?
H92A C92 H92B 108.1 . . ?
C94 C93 O21 117.2(4) . . ?
C94 C93 C98 121.4(4) . . ?
O21 C93 C98 120.9(4) . . ?
C93 C94 C95 119.9(4) . . ?
C93 C94 H94 120.1 . . ?
C95 C94 H94 120.1 . . ?
C94 C95 C96 120.2(4) . . ?
C94 C95 H95 119.9 . . ?
C96 C95 H95 119.9 . . ?
C97 C96 C95 120.2(4) . . ?
C97 C96 C99 118.8(5) . . ?
C95 C96 C99 120.4(4) . . ?
C96 C97 C98 119.6(5) . . ?
C96 C97 H97 120.2 . . ?
C98 C97 H97 120.2 . . ?
C93 C98 C97 117.6(4) . . ?
C93 C98 H98 121.2 . . ?
C97 C98 H98 121.2 . . ?
O27 C99 O26 121.1(4) . . ?
O27 C99 C96 121.7(5) . . ?
O26 C99 C96 116.4(4) . . ?
O27 C99 Ba5 67.7(3) . 1_465 ?
O26 C99 Ba5 53.6(2) . 1_465 ?
C96 C99 Ba5 169.6(4) . 1_465 ?
C101 C100 C105 120.7(4) . . ?
C101 C100 C109 120.6(4) . . ?
C105 C100 C109 118.7(4) . . ?
C100 C101 C102 121.2(4) . . ?
C100 C101 C106 118.8(4) . . ?
C102 C101 C106 119.9(4) . . ?
C101 C102 C103 119.5(4) . . ?
C101 C102 C117 119.8(4) . . ?
C103 C102 C117 120.5(4) . . ?
C104 C103 C102 119.3(4) . . ?
C104 C103 C107 120.1(4) . . ?
C102 C103 C107 120.6(4) . . ?
C105 C104 C103 121.2(4) . . ?
C105 C104 C125 119.6(4) . . ?
C103 C104 C125 119.3(4) . . ?
C104 C105 C100 117.8(4) . . ?
C104 C105 C108 119.5(3) . . ?
C100 C105 C108 122.7(4) . . ?
C101 C106 H10C 109.5 . . ?
C101 C106 H10D 109.5 . . ?
H10C C106 H10D 109.5 . . ?
C101 C106 H10E 109.5 . . ?
H10C C106 H10E 109.5 . . ?
H10D C106 H10E 109.5 . . ?
C103 C107 H10F 109.5 . . ?
C103 C107 H10G 109.5 . . ?
H10F C107 H10G 109.5 . . ?
C103 C107 H10H 109.5 . . ?
H10F C107 H10H 109.5 . . ?
H10G C107 H10H 109.5 . . ?
C105 C108 H10I 109.5 . . ?
C105 C108 H10J 109.5 . . ?
H10I C108 H10J 109.5 . . ?
C105 C108 H10K 109.5 . . ?
H10I C108 H10K 109.5 . . ?
H10J C108 H10K 109.5 . . ?
O28 C109 C100 104.7(3) . . ?
O28 C109 H10L 110.8 . . ?
C100 C109 H10L 110.8 . . ?
O28 C109 H10M 110.8 . . ?
C100 C109 H10M 110.8 . . ?
H10L C109 H10M 108.9 . . ?
O28 C110 C111 123.7(4) . . ?
O28 C110 C115 115.3(4) . . ?
C111 C110 C115 121.0(4) . . ?
C112 C111 C110 117.8(5) . . ?
C112 C111 H111 121.1 . . ?
C110 C111 H111 121.1 . . ?
C113 C112 C111 123.2(5) . . ?
C113 C112 H112 118.4 . . ?
C111 C112 H112 118.4 . . ?
C112 C113 C114 118.6(4) . . ?
C112 C113 C116 121.8(4) . . ?
C114 C113 C116 119.3(4) . . ?
C113 C114 C115 121.4(4) . . ?
C113 C114 H114 119.3 . . ?
C115 C114 H114 119.3 . . ?
C114 C115 C110 117.8(5) . . ?
C114 C115 H115 121.1 . . ?
C110 C115 H115 121.1 . . ?
O32 C116 O31 124.2(4) . . ?
O32 C116 C113 119.3(4) . . ?
O31 C116 C113 116.5(4) . . ?
O32 C116 Ba8 61.9(2) . . ?
O31 C116 Ba8 62.4(2) . . ?
C113 C116 Ba8 175.8(3) . . ?
O29 C117 C102 108.9(3) . . ?
O29 C117 H11A 109.9 . . ?
C102 C117 H11A 109.9 . . ?
O29 C117 H11B 109.9 . . ?
C102 C117 H11B 109.9 . . ?
H11A C117 H11B 108.3 . . ?
C123 C118 O29 124.5(4) . . ?
C123 C118 C119 119.1(5) . . ?
O29 C118 C119 116.5(4) . . ?
C120 C119 C118 121.2(4) . . ?
C120 C119 H119 119.4 . . ?
C118 C119 H119 119.4 . . ?
C119 C120 C121 121.6(4) . . ?
C119 C120 H120 119.2 . . ?
C121 C120 H120 119.2 . . ?
C122 C121 C120 116.8(4) . . ?
C122 C121 C124 121.5(4) . . ?
C120 C121 C124 121.7(4) . . ?
C121 C122 C123 121.3(4) . . ?
C121 C122 H122 119.4 . . ?
C123 C122 H122 119.4 . . ?
C118 C123 C122 119.9(5) . . ?
C118 C123 H123 120.0 . . ?
C122 C123 H123 120.0 . . ?
O33 C124 O34 122.0(4) . . ?
O33 C124 C121 120.8(4) . . ?
O34 C124 C121 117.2(4) . . ?
O33 C124 Ba9 64.3(3) . . ?
O34 C124 Ba9 57.9(2) . . ?
C121 C124 Ba9 172.7(3) . . ?
O30 C125 C104 106.8(3) . . ?
O30 C125 H12A 110.4 . . ?
C104 C125 H12A 110.4 . . ?
O30 C125 H12B 110.4 . . ?
C104 C125 H12B 110.4 . . ?
H12A C125 H12B 108.6 . . ?
C131 C126 O30 116.2(4) . . ?
C131 C126 C127 120.9(4) . . ?
O30 C126 C127 122.7(4) . . ?
C126 C127 C128 116.7(4) . . ?
C126 C127 H127 121.6 . . ?
C128 C127 H127 121.6 . . ?
C129 C128 C127 122.5(4) . . ?
C129 C128 H128 118.8 . . ?
C127 C128 H128 118.8 . . ?
C128 C129 C130 118.4(4) . . ?
C128 C129 C132 120.7(4) . . ?
C130 C129 C132 120.8(4) . . ?
C131 C130 C129 121.5(4) . . ?
C131 C130 H130 119.2 . . ?
C129 C130 H130 119.2 . . ?
C126 C131 C130 119.9(4) . . ?
C126 C131 H131 120.1 . . ?
C130 C131 H131 120.1 . . ?
O35 C132 O36 123.4(4) . . ?
O35 C132 C129 118.5(4) . . ?
O36 C132 C129 118.0(4) . . ?
O35 C132 Ba1 63.1(2) . 1_546 ?
O36 C132 Ba1 62.7(2) . 1_546 ?
C129 C132 Ba1 160.0(3) . 1_546 ?
C134 C133 H13A 109.5 . . ?
C134 C133 H13B 109.5 . . ?
H13A C133 H13B 109.5 . . ?
C134 C133 H13C 109.5 . . ?
H13A C133 H13C 109.5 . . ?
H13B C133 H13C 109.5 . . ?
O37 C134 N1 124.0(6) . . ?
O37 C134 C133 121.4(5) . . ?
N1 C134 C133 114.5(5) . . ?
N1 C135 H13D 109.5 . . ?
N1 C135 H13E 109.5 . . ?
H13D C135 H13E 109.5 . . ?
N1 C135 H13F 109.5 . . ?
H13D C135 H13F 109.5 . . ?
H13E C135 H13F 109.5 . . ?
N1 C136 H13G 109.5 . . ?
N1 C136 H13H 109.5 . . ?
H13G C136 H13H 109.5 . . ?
N1 C136 H13I 109.5 . . ?
H13G C136 H13I 109.5 . . ?
H13H C136 H13I 109.5 . . ?
C138 C137 H13J 109.5 . . ?
C138 C137 H13K 109.5 . . ?
H13J C137 H13K 109.5 . . ?
C138 C137 H13L 109.5 . . ?
H13J C137 H13L 109.5 . . ?
H13K C137 H13L 109.5 . . ?
N4 C138 O53 118.7(5) . . ?
N4 C138 C137 117.7(6) . . ?
O53 C138 C137 123.5(5) . . ?
N4 C139 H13M 109.5 . . ?
N4 C139 H13N 109.5 . . ?
H13M C139 H13N 109.5 . . ?
N4 C139 H13O 109.5 . . ?
H13M C139 H13O 109.5 . . ?
H13N C139 H13O 109.5 . . ?
N4 C140 H14A 109.5 . . ?
N4 C140 H14B 109.5 . . ?
H14A C140 H14B 109.5 . . ?
N4 C140 H14C 109.5 . . ?
H14A C140 H14C 109.5 . . ?
H14B C140 H14C 109.5 . . ?
C142 C141 H14D 109.5 . . ?
C142 C141 H14E 109.5 . . ?
H14D C141 H14E 109.5 . . ?
C142 C141 H14F 109.5 . . ?
H14D C141 H14F 109.5 . . ?
H14E C141 H14F 109.5 . . ?
N3 C142 O41 122.4(5) . . ?
N3 C142 C141 116.7(5) . . ?
O41 C142 C141 120.9(5) . . ?
N3 C143 H14G 109.5 . . ?
N3 C143 H14H 109.5 . . ?
H14G C143 H14H 109.5 . . ?
N3 C143 H14I 109.5 . . ?
H14G C143 H14I 109.5 . . ?
H14H C143 H14I 109.5 . . ?
N3 C144 H14J 109.5 . . ?
N3 C144 H14K 109.5 . . ?
H14J C144 H14K 109.5 . . ?
N3 C144 H14L 109.5 . . ?
H14J C144 H14L 109.5 . . ?
H14K C144 H14L 109.5 . . ?
C146 C145 H14M 109.5 . . ?
C146 C145 H14N 109.5 . . ?
H14M C145 H14N 109.5 . . ?
C146 C145 H14O 109.5 . . ?
H14M C145 H14O 109.5 . . ?
H14N C145 H14O 109.5 . . ?
O49 C146 N7 120.3(5) . . ?
O49 C146 C145 118.4(5) . . ?
N7 C146 C145 121.3(5) . . ?
N7 C147 H14P 109.5 . . ?
N7 C147 H14Q 109.5 . . ?
H14P C147 H14Q 109.5 . . ?
N7 C147 H14R 109.5 . . ?
H14P C147 H14R 109.5 . . ?
H14Q C147 H14R 109.5 . . ?
N7 C148 H14S 109.5 . . ?
N7 C148 H14T 109.5 . . ?
H14S C148 H14T 109.5 . . ?
N7 C148 H14U 109.5 . . ?
H14S C148 H14U 109.5 . . ?
H14T C148 H14U 109.5 . . ?
C150 C149 H14X 109.5 . . ?
C150 C149 H14Y 109.5 . . ?
H14X C149 H14Y 109.5 . . ?
C150 C149 H14Z 109.5 . . ?
H14X C149 H14Z 109.5 . . ?
H14Y C149 H14Z 109.5 . . ?
N8 C150 O50 120.9(6) . . ?
N8 C150 C149 116.9(6) . . ?
O50 C150 C149 122.2(6) . . ?
N8 C151 H15A 109.5 . . ?
N8 C151 H15B 109.5 . . ?
H15A C151 H15B 109.5 . . ?
N8 C151 H15C 109.5 . . ?
H15A C151 H15C 109.5 . . ?
H15B C151 H15C 109.5 . . ?
N8 C152 H15D 109.5 . . ?
N8 C152 H15E 109.5 . . ?
H15D C152 H15E 109.5 . . ?
N8 C152 H15F 109.5 . . ?
H15D C152 H15F 109.5 . . ?
H15E C152 H15F 109.5 . . ?
C154 C153 H15G 109.5 . . ?
C154 C153 H15H 109.5 . . ?
H15G C153 H15H 109.5 . . ?
C154 C153 H15I 109.5 . . ?
H15G C153 H15I 109.5 . . ?
H15H C153 H15I 109.5 . . ?
O48 C154 N9 121.4(7) . . ?
O48 C154 C153 126.0(7) . . ?
N9 C154 C153 111.2(7) . . ?
N9 C155 H15J 109.5 . . ?
N9 C155 H15K 109.5 . . ?
H15J C155 H15K 109.5 . . ?
N9 C155 H15L 109.5 . . ?
H15J C155 H15L 109.5 . . ?
H15K C155 H15L 109.5 . . ?
N9 C156 H15M 109.5 . . ?
N9 C156 H15N 109.5 . . ?
H15M C156 H15N 109.5 . . ?
N9 C156 H15O 109.5 . . ?
H15M C156 H15O 109.5 . . ?
H15N C156 H15O 109.5 . . ?
C158 C157 H15P 109.5 . . ?
C158 C157 H15Q 109.5 . . ?
H15P C157 H15Q 109.5 . . ?
C158 C157 H15R 109.5 . . ?
H15P C157 H15R 109.5 . . ?
H15Q C157 H15R 109.5 . . ?
N10 C158 O55 123.2(6) . . ?
N10 C158 C157 115.4(6) . . ?
O55 C158 C157 121.4(5) . . ?
N10 C159 H15S 109.5 . . ?
N10 C159 H15T 109.5 . . ?
H15S C159 H15T 109.5 . . ?
N10 C159 H15U 109.5 . . ?
H15S C159 H15U 109.5 . . ?
H15T C159 H15U 109.5 . . ?
N10 C160 H16A 109.5 . . ?
N10 C160 H16B 109.5 . . ?
H16A C160 H16B 109.5 . . ?
N10 C160 H16C 109.5 . . ?
H16A C160 H16C 109.5 . . ?
H16B C160 H16C 109.5 . . ?
C162 C161 H16D 109.5 . . ?
C162 C161 H16E 109.5 . . ?
H16D C161 H16E 109.5 . . ?
C162 C161 H16F 109.5 . . ?
H16D C161 H16F 109.5 . . ?
H16E C161 H16F 109.5 . . ?
O54 C162 N11 123.9(7) . . ?
O54 C162 C161 123.1(7) . . ?
N11 C162 C161 112.6(6) . . ?
N11 C163 H16G 109.5 . . ?
N11 C163 H16H 109.5 . . ?
H16G C163 H16H 109.5 . . ?
N11 C163 H16I 109.5 . . ?
H16G C163 H16I 109.5 . . ?
H16H C163 H16I 109.5 . . ?
N11 C164 H16J 109.5 . . ?
N11 C164 H16K 109.5 . . ?
H16J C164 H16K 109.5 . . ?
N11 C164 H16L 109.5 . . ?
H16J C164 H16L 109.5 . . ?
H16K C164 H16L 109.5 . . ?
C166 C165 H16M 109.5 . . ?
C166 C165 H16N 109.5 . . ?
H16M C165 H16N 109.5 . . ?
C166 C165 H16O 109.5 . . ?
H16M C165 H16O 109.5 . . ?
H16N C165 H16O 109.5 . . ?
N15 C166 O62 121.5(8) . . ?
N15 C166 C165 113.8(7) . . ?
O62 C166 C165 124.5(7) . . ?
N15 C167 H16P 109.5 . . ?
N15 C167 H16Q 109.5 . . ?
H16P C167 H16Q 109.5 . . ?
N15 C167 H16R 109.5 . . ?
H16P C167 H16R 109.5 . . ?
H16Q C167 H16R 109.5 . . ?
N15 C168 H16S 109.5 . . ?
N15 C168 H16T 109.5 . . ?
H16S C168 H16T 109.5 . . ?
N15 C168 H16U 109.5 . . ?
H16S C168 H16U 109.5 . . ?
H16T C168 H16U 109.5 . . ?
C170 C169 H16V 109.5 . . ?
C170 C169 H16W 109.5 . . ?
H16V C169 H16W 109.5 . . ?
C170 C169 H16X 109.5 . . ?
H16V C169 H16X 109.5 . . ?
H16W C169 H16X 109.5 . . ?
O63 C170 N12 118.0(6) . . ?
O63 C170 C169 121.9(7) . . ?
N12 C170 C169 119.9(6) . . ?
N12 C171 H17A 109.5 . . ?
N12 C171 H17B 109.5 . . ?
H17A C171 H17B 109.5 . . ?
N12 C171 H17C 109.5 . . ?
H17A C171 H17C 109.5 . . ?
H17B C171 H17C 109.5 . . ?
N12 C172 H17D 109.5 . . ?
N12 C172 H17E 109.5 . . ?
H17D C172 H17E 109.5 . . ?
N12 C172 H17F 109.5 . . ?
H17D C172 H17F 109.5 . . ?
H17E C172 H17F 109.5 . . ?
C174 C173 H17G 109.5 . . ?
C174 C173 H17H 109.5 . . ?
H17G C173 H17H 109.5 . . ?
C174 C173 H17I 109.5 . . ?
H17G C173 H17I 109.5 . . ?
H17H C173 H17I 109.5 . . ?
O52 C174 N16 115.7(6) . . ?
O52 C174 C173 120.5(5) . . ?
N16 C174 C173 123.8(6) . . ?
C174 O52 Ba9 145.5(4) . . ?
C174 N16 C176 123.0(6) . . ?
C174 N16 C175 109.2(6) . . ?
C176 N16 C175 127.8(6) . . ?
N16 C175 H17J 109.5 . . ?
N16 C175 H17K 109.5 . . ?
H17J C175 H17K 109.5 . . ?
N16 C175 H17L 109.5 . . ?
H17J C175 H17L 109.5 . . ?
H17K C175 H17L 109.5 . . ?
N16 C176 H17M 109.5 . . ?
N16 C176 H17N 109.5 . . ?
H17M C176 H17N 109.5 . . ?
N16 C176 H17O 109.5 . . ?
H17M C176 H17O 109.5 . . ?
H17N C176 H17O 109.5 . . ?
C178 C177 H17P 109.5 . . ?
C178 C177 H17Q 109.5 . . ?
H17P C177 H17Q 109.5 . . ?
C178 C177 H17R 109.5 . . ?
H17P C177 H17R 109.5 . . ?
H17Q C177 H17R 109.5 . . ?
O51 C178 N18 121.3(7) . . ?
O51 C178 C177 121.9(8) . . ?
N18 C178 C177 116.6(7) . . ?
N18 C179 H17S 109.5 . . ?
N18 C179 H17T 109.5 . . ?
H17S C179 H17T 109.5 . . ?
N18 C179 H17U 109.5 . . ?
H17S C179 H17U 109.5 . . ?
H17T C179 H17U 109.5 . . ?
N18 C180 H18C 109.5 . . ?
N18 C180 H18D 109.5 . . ?
H18C C180 H18D 109.5 . . ?
N18 C180 H18E 109.5 . . ?
H18C C180 H18E 109.5 . . ?
H18D C180 H18E 109.5 . . ?
C182 C181 H18F 109.5 . . ?
C182 C181 H18G 109.5 . . ?
H18F C181 H18G 109.5 . . ?
C182 C181 H18H 109.5 . . ?
H18F C181 H18H 109.5 . . ?
H18G C181 H18H 109.5 . . ?
N19 C183 H18I 109.5 . . ?
N19 C183 H18J 109.5 . . ?
H18I C183 H18J 109.5 . . ?
N19 C183 H18K 109.5 . . ?
H18I C183 H18K 109.5 . . ?
H18J C183 H18K 109.5 . . ?
N19 C184 H18L 109.5 . . ?
N19 C184 H18M 109.5 . . ?
H18L C184 H18M 109.5 . . ?
N19 C184 H18N 109.5 . . ?
H18L C184 H18N 109.5 . . ?
H18M C184 H18N 109.5 . . ?
O68 C182 N19 117.5(7) . . ?
O68 C182 C181 122.9(8) . . ?
N19 C182 C181 119.1(7) . . ?
C186 C185 H18O 109.5 . . ?
C186 C185 H18P 109.5 . . ?
H18O C185 H18P 109.5 . . ?
C186 C185 H18Q 109.5 . . ?
H18O C185 H18Q 109.5 . . ?
H18P C185 H18Q 109.5 . . ?
O64 C186 N20 114.2(6) . . ?
O64 C186 C185 122.6(6) . . ?
N20 C186 C185 123.0(6) . . ?
C186 O64 Ba9 172.9(4) . . ?
C186 N20 C188 119.4(6) . . ?
C186 N20 C187 101.5(6) . . ?
C188 N20 C187 137.2(6) . . ?
N20 C187 H18R 109.5 . . ?
N20 C187 H18S 109.5 . . ?
H18R C187 H18S 109.5 . . ?
N20 C187 H18T 109.5 . . ?
H18R C187 H18T 109.5 . . ?
H18S C187 H18T 109.5 . . ?
N20 C188 H18U 109.5 . . ?
N20 C188 H18V 109.5 . . ?
H18U C188 H18V 109.5 . . ?
N20 C188 H18W 109.5 . . ?
H18U C188 H18W 109.5 . . ?
H18V C188 H18W 109.5 . . ?

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
Ba1 O40 N2 O38 -2.0(5) . . . . ?
Ba1 O40 N2 O39 169.6(4) . . . . ?
Ba1 O38 N2 O40 2.0(5) . . . . ?
Ba1 O38 N2 O39 -169.7(4) . . . . ?
Ba3 O43 N5 O42 -24.1(6) . . . . ?
Ba3 O43 N5 O44 153.4(4) . . . . ?
Ba3 O42 N5 O43 20.3(5) . . . . ?
Ba3 O42 N5 O44 -157.2(4) . . . . ?
Ba3 O47 N6 O46 -130.9(5) . . . . ?
Ba4 O47 N6 O46 -25.9(7) . . . . ?
Ba3 O47 N6 O45 21.3(6) . . . . ?
Ba4 O47 N6 O45 126.2(5) . . . . ?
Ba3 O45 N6 O47 -17.9(5) . . . . ?
Ba3 O45 N6 O46 134.2(6) . . . . ?
Ba6 O56 N13 O58 -76.7(10) . . . . ?
Ba7 O56 N13 O58 177.6(8) . . . . ?
Ba6 O56 N13 O57 121.7(6) . . . . ?
Ba7 O56 N13 O57 16.1(7) . . . . ?
Ba6 O56 N13 Ba7 105.6(5) . . . . ?
Ba7 O57 N13 O56 -16.9(7) . . . . ?
Ba7 O57 N13 O58 176.9(5) . . . . ?
Ba8 O59 N14 O61 -167.5(4) . . . . ?
Ba8 O59 N14 O60 10.7(5) . . . . ?
Ba8 O60 N14 O59 -10.3(4) . . . . ?
Ba7 O60 N14 O59 86.9(6) . . . . ?
Ba8 O60 N14 O61 167.8(4) . . . . ?
Ba7 O60 N14 O61 -95.0(5) . . . . ?
Ba7 O60 N14 Ba8 97.2(4) . . . . ?
Ba9 O65 N17 O67 -149.7(4) . . . . ?
Ba9 O65 N17 O66 25.1(5) . . . . ?
Ba9 O65 N17 Ba8 -44.5(5) . . . 1_645 ?
Ba8 O67 N17 O65 137.7(5) 1_645 . . . ?
Ba8 O67 N17 O66 -37.6(4) 1_645 . . . ?
Ba8 O67 N17 Ba9 41.5(7) 1_645 . . . ?
Ba8 O66 N17 O65 -127.1(4) 1_645 . . . ?
Ba9 O66 N17 O65 -25.6(5) . . . . ?
Ba8 O66 N17 O67 48.0(5) 1_645 . . . ?
Ba9 O66 N17 O67 149.6(4) . . . . ?
Ba8 O66 N17 Ba9 -101.54(16) 1_645 . . . ?
Ba9 O66 N17 Ba8 101.54(16) . . . 1_645 ?
C6 C1 C2 C3 -2.5(6) . . . . ?
C10 C1 C2 C3 171.7(4) . . . . ?
C6 C1 C2 C7 171.6(4) . . . . ?
C10 C1 C2 C7 -14.2(6) . . . . ?
C1 C2 C3 C4 2.2(6) . . . . ?
C7 C2 C3 C4 -172.0(4) . . . . ?
C1 C2 C3 C26 -171.2(4) . . . . ?
C7 C2 C3 C26 14.5(6) . . . . ?
C2 C3 C4 C5 2.0(6) . . . . ?
C26 C3 C4 C5 175.5(4) . . . . ?
C2 C3 C4 C8 178.4(4) . . . . ?
C26 C3 C4 C8 -8.1(6) . . . . ?
C3 C4 C5 C6 -5.8(6) . . . . ?
C8 C4 C5 C6 177.7(4) . . . . ?
C3 C4 C5 C18 176.7(4) . . . . ?
C8 C4 C5 C18 0.2(6) . . . . ?
C2 C1 C6 C5 -1.4(6) . . . . ?
C10 C1 C6 C5 -175.5(4) . . . . ?
C2 C1 C6 C9 -179.2(4) . . . . ?
C10 C1 C6 C9 6.6(6) . . . . ?
C4 C5 C6 C1 5.5(6) . . . . ?
C18 C5 C6 C1 -177.0(4) . . . . ?
C4 C5 C6 C9 -176.7(4) . . . . ?
C18 C5 C6 C9 0.8(6) . . . . ?
C11 O1 C10 C1 175.0(3) . . . . ?
C2 C1 C10 O1 106.4(4) . . . . ?
C6 C1 C10 O1 -79.5(5) . . . . ?
C10 O1 C11 C12 -159.5(4) . . . . ?
C10 O1 C11 C16 24.3(6) . . . . ?
O1 C11 C12 C13 178.2(4) . . . . ?
C16 C11 C12 C13 -5.3(7) . . . . ?
C11 C12 C13 C14 5.8(7) . . . . ?
C12 C13 C14 C15 -1.2(6) . . . . ?
C12 C13 C14 C17 -178.2(4) . . . . ?
C13 C14 C15 C16 -3.8(6) . . . . ?
C17 C14 C15 C16 173.3(4) . . . . ?
C14 C15 C16 C11 4.1(7) . . . . ?
O1 C11 C16 C15 176.8(4) . . . . ?
C12 C11 C16 C15 0.6(7) . . . . ?
Ba1 O5 C17 O4 123.7(5) . . . . ?
Ba2 O5 C17 O4 -3.5(4) . . . . ?
Ba1 O5 C17 C14 -57.2(6) . . . . ?
Ba2 O5 C17 C14 175.5(3) . . . . ?
Ba1 O5 C17 Ba2 127.3(5) . . . . ?
Ba3 O4 C17 O5 -150.7(7) . . . . ?
Ba2 O4 C17 O5 3.3(4) . . . . ?
Ba3 O4 C17 C14 30.2(12) . . . . ?
Ba2 O4 C17 C14 -175.7(3) . . . . ?
Ba3 O4 C17 Ba2 -154.1(9) . . . . ?
C15 C14 C17 O5 4.4(6) . . . . ?
C13 C14 C17 O5 -178.8(4) . . . . ?
C15 C14 C17 O4 -176.6(4) . . . . ?
C13 C14 C17 O4 0.3(7) . . . . ?
C19 O3 C18 C5 -169.5(4) . . . . ?
C4 C5 C18 O3 101.0(4) . . . . ?
C6 C5 C18 O3 -76.5(5) . . . . ?
C18 O3 C19 C24 -170.6(4) . . . . ?
C18 O3 C19 C20 12.1(6) . . . . ?
O3 C19 C20 C21 171.7(4) . . . . ?
C24 C19 C20 C21 -5.4(7) . . . . ?
C19 C20 C21 C22 5.8(7) . . . . ?
C20 C21 C22 C23 -4.6(6) . . . . ?
C20 C21 C22 C25 -179.0(4) . . . . ?
C21 C22 C23 C24 2.9(6) . . . . ?
C25 C22 C23 C24 177.3(4) . . . . ?
O3 C19 C24 C23 -173.6(4) . . . . ?
C20 C19 C24 C23 3.7(7) . . . . ?
C22 C23 C24 C19 -2.4(6) . . . . ?
Ba2 O6 C25 O7 124.8(4) 1_455 . . . ?
Ba3 O6 C25 O7 5.8(4) 1_455 . . . ?
Ba2 O6 C25 C22 -52.7(7) 1_455 . . . ?
Ba3 O6 C25 C22 -171.7(3) 1_455 . . . ?
Ba2 O6 C25 Ba3 119.0(5) 1_455 . . 1_455 ?
Ba4 O7 C25 O6 114.6(5) 1_455 . . . ?
Ba3 O7 C25 O6 -5.8(4) 1_455 . . . ?
Ba4 O7 C25 C22 -67.8(6) 1_455 . . . ?
Ba3 O7 C25 C22 171.8(3) 1_455 . . . ?
Ba4 O7 C25 Ba3 120.4(5) 1_455 . . 1_455 ?
C21 C22 C25 O6 164.5(4) . . . . ?
C23 C22 C25 O6 -9.9(6) . . . . ?
C21 C22 C25 O7 -13.2(6) . . . . ?
C23 C22 C25 O7 172.5(4) . . . . ?
C27 O2 C26 C3 179.3(3) . . . . ?
C2 C3 C26 O2 -87.7(5) . . . . ?
C4 C3 C26 O2 98.8(4) . . . . ?
C26 O2 C27 C32 178.7(4) . . . . ?
C26 O2 C27 C28 1.9(6) . . . . ?
O2 C27 C28 C29 176.8(4) . . . . ?
C32 C27 C28 C29 0.1(7) . . . . ?
C27 C28 C29 C30 -1.5(7) . . . . ?
C28 C29 C30 C31 1.2(7) . . . . ?
C28 C29 C30 C33 -175.2(4) . . . . ?
C29 C30 C31 C32 0.5(7) . . . . ?
C33 C30 C31 C32 176.9(4) . . . . ?
O2 C27 C32 C31 -175.3(4) . . . . ?
C28 C27 C32 C31 1.7(7) . . . . ?
C30 C31 C32 C27 -2.0(7) . . . . ?
Ba2 O9 C33 O8 -116.8(6) 1_465 . . . ?
Ba1 O9 C33 O8 1.3(5) 1_465 . . . ?
Ba2 O9 C33 C30 68.6(8) 1_465 . . . ?
Ba1 O9 C33 C30 -173.2(3) 1_465 . . . ?
Ba2 O9 C33 Ba1 -118.2(7) 1_465 . . 1_465 ?
Ba9 O8 C33 O9 104.6(5) 1_374 . . . ?
Ba1 O8 C33 O9 -1.4(5) 1_465 . . . ?
Ba9 O8 C33 C30 -80.8(5) 1_374 . . . ?
Ba1 O8 C33 C30 173.2(3) 1_465 . . . ?
Ba9 O8 C33 Ba1 106.0(3) 1_374 . . 1_465 ?
C29 C30 C33 O9 169.0(4) . . . . ?
C31 C30 C33 O9 -7.4(6) . . . . ?
C29 C30 C33 O8 -6.0(6) . . . . ?
C31 C30 C33 O8 177.7(4) . . . . ?
C39 C34 C35 C36 0.5(7) . . . . ?
C43 C34 C35 C36 -174.5(4) . . . . ?
C39 C34 C35 C40 -179.6(4) . . . . ?
C43 C34 C35 C40 5.5(6) . . . . ?
C34 C35 C36 C37 -3.5(6) . . . . ?
C40 C35 C36 C37 176.5(4) . . . . ?
C34 C35 C36 C51 179.2(4) . . . . ?
C40 C35 C36 C51 -0.7(6) . . . . ?
C35 C36 C37 C38 3.5(7) . . . . ?
C51 C36 C37 C38 -179.2(4) . . . . ?
C35 C36 C37 C41 179.7(4) . . . . ?
C51 C36 C37 C41 -3.1(6) . . . . ?
C36 C37 C38 C39 -0.5(7) . . . . ?
C41 C37 C38 C39 -176.8(4) . . . . ?
C36 C37 C38 C59 -169.6(4) . . . . ?
C41 C37 C38 C59 14.1(6) . . . . ?
C35 C34 C39 C38 2.6(7) . . . . ?
C43 C34 C39 C38 177.4(4) . . . . ?
C35 C34 C39 C42 -173.5(4) . . . . ?
C43 C34 C39 C42 1.3(6) . . . . ?
C37 C38 C39 C34 -2.6(6) . . . . ?
C59 C38 C39 C34 166.8(4) . . . . ?
C37 C38 C39 C42 173.6(4) . . . . ?
C59 C38 C39 C42 -17.0(6) . . . . ?
C44 O10 C43 C34 172.3(3) . . . . ?
C39 C34 C43 O10 -94.3(5) . . . . ?
C35 C34 C43 O10 80.6(5) . . . . ?
C43 O10 C44 C45 -3.9(6) . . . . ?
C43 O10 C44 C49 -176.9(4) . . . . ?
C49 C44 C45 C46 -1.3(7) . . . . ?
O10 C44 C45 C46 -173.9(4) . . . . ?
C44 C45 C46 C47 2.8(7) . . . . ?
C45 C46 C47 C48 -2.7(6) . . . . ?
C45 C46 C47 C50 174.2(4) . . . . ?
C46 C47 C48 C49 1.2(6) . . . . ?
C50 C47 C48 C49 -175.7(4) . . . . ?
C45 C44 C49 C48 -0.1(7) . . . . ?
O10 C44 C49 C48 173.3(4) . . . . ?
C47 C48 C49 C44 0.1(7) . . . . ?
Ba4 O14 C50 O13 -23.3(4) . . . . ?
Ba5 O14 C50 O13 113.6(9) . . . . ?
Ba4 O14 C50 C47 155.3(3) . . . . ?
Ba5 O14 C50 C47 -67.8(12) . . . . ?
Ba5 O14 C50 Ba4 136.9(11) . . . . ?
Ba3 O13 C50 O14 -136.2(12) . . . . ?
Ba4 O13 C50 O14 22.5(4) . . . . ?
Ba3 O13 C50 C47 45.2(16) . . . . ?
Ba4 O13 C50 C47 -156.0(3) . . . . ?
Ba3 O13 C50 Ba4 -158.7(14) . . . . ?
C46 C47 C50 O14 -175.5(4) . . . . ?
C48 C47 C50 O14 1.3(6) . . . . ?
C46 C47 C50 O13 3.2(6) . . . . ?
C48 C47 C50 O13 180.0(4) . . . . ?
C46 C47 C50 Ba4 -90.0(8) . . . . ?
C48 C47 C50 Ba4 86.7(8) . . . . ?
C52 O11 C51 C36 -169.4(4) . . . . ?
C37 C36 C51 O11 -85.4(5) . . . . ?
C35 C36 C51 O11 91.7(5) . . . . ?
C51 O11 C52 C57 175.4(4) . . . . ?
C51 O11 C52 C53 -2.0(6) . . . . ?
O11 C52 C53 C54 179.6(4) . . . . ?
C57 C52 C53 C54 2.3(6) . . . . ?
C52 C53 C54 C55 -3.4(7) . . . . ?
C53 C54 C55 C56 2.8(7) . . . . ?
C53 C54 C55 C58 -170.5(4) . . . . ?
C54 C55 C56 C57 -1.3(7) . . . . ?
C58 C55 C56 C57 171.9(4) . . . . ?
C55 C56 C57 C52 0.2(7) . . . . ?
O11 C52 C57 C56 -178.3(4) . . . . ?
C53 C52 C57 C56 -0.8(7) . . . . ?
Ba4 O15 C58 O16 124.7(5) 1_545 . . . ?
Ba5 O15 C58 O16 9.0(5) 1_545 . . . ?
Ba4 O15 C58 C55 -56.1(8) 1_545 . . . ?
Ba5 O15 C58 C55 -171.9(3) 1_545 . . . ?
Ba4 O15 C58 Ba5 115.7(6) 1_545 . . 1_545 ?
Ba6 O16 C58 O15 131.9(9) 1_545 . . . ?
Ba5 O16 C58 O15 -8.8(5) 1_545 . . . ?
Ba6 O16 C58 C55 -47.2(12) 1_545 . . . ?
Ba5 O16 C58 C55 172.1(3) 1_545 . . . ?
Ba6 O16 C58 Ba5 140.7(10) 1_545 . . 1_545 ?
C54 C55 C58 O15 162.7(4) . . . . ?
C56 C55 C58 O15 -10.3(6) . . . . ?
C54 C55 C58 O16 -18.1(6) . . . . ?
C56 C55 C58 O16 168.9(4) . . . . ?
C60 O12 C59 C38 160.6(4) . . . . ?
C37 C38 C59 O12 -92.3(5) . . . . ?
C39 C38 C59 O12 98.7(4) . . . . ?
C59 O12 C60 C65 5.8(7) . . . . ?
C59 O12 C60 C61 -174.0(4) . . . . ?
C65 C60 C61 C62 -3.5(9) . . . . ?
O12 C60 C61 C62 176.2(4) . . . . ?
C60 C61 C62 C63 0.8(8) . . . . ?
C61 C62 C63 C64 3.9(7) . . . . ?
C61 C62 C63 C66 -178.1(4) . . . 1_645 ?
C62 C63 C64 C65 -6.6(8) . . . . ?
C66 C63 C64 C65 175.6(5) 1_645 . . . ?
C61 C60 C65 C64 1.0(8) . . . . ?
O12 C60 C65 C64 -178.8(4) . . . . ?
C63 C64 C65 C60 4.0(7) . . . . ?
Ba5 O18 C66 O17 -27.7(6) . . . . ?
Ba5 O18 C66 C63 143.8(4) . . . 1_465 ?
Ba4 O17 C66 O18 -75.6(8) . . . . ?
Ba5 O17 C66 O18 27.8(6) . . . . ?
Ba4 O17 C66 C63 112.6(6) . . . 1_465 ?
Ba5 O17 C66 C63 -144.1(4) . . . 1_465 ?
Ba4 O17 C66 Ba5 -103.3(6) . . . . ?
C72 C67 C68 C69 4.0(6) . . . . ?
C76 C67 C68 C69 -176.3(4) . . . . ?
C72 C67 C68 C73 -177.4(3) . . . . ?
C76 C67 C68 C73 2.3(6) . . . . ?
C67 C68 C69 C70 2.4(6) . . . . ?
C73 C68 C69 C70 -176.2(4) . . . . ?
C67 C68 C69 C92 -171.6(3) . . . . ?
C73 C68 C69 C92 9.8(6) . . . . ?
C68 C69 C70 C71 -4.1(6) . . . . ?
C92 C69 C70 C71 169.6(4) . . . . ?
C68 C69 C70 C74 174.7(4) . . . . ?
C92 C69 C70 C74 -11.6(6) . . . . ?
C69 C70 C71 C72 -0.5(6) . . . . ?
C74 C70 C71 C72 -179.3(4) . . . . ?
C69 C70 C71 C84 -176.8(4) . . . . ?
C74 C70 C71 C84 4.5(6) . . . . ?
C68 C67 C72 C71 -8.2(6) . . . . ?
C76 C67 C72 C71 172.1(3) . . . . ?
C68 C67 C72 C75 171.0(3) . . . . ?
C76 C67 C72 C75 -8.7(6) . . . . ?
C70 C71 C72 C67 6.5(6) . . . . ?
C84 C71 C72 C67 -177.0(3) . . . . ?
C70 C71 C72 C75 -172.7(4) . . . . ?
C84 C71 C72 C75 3.8(5) . . . . ?
C77 O19 C76 C67 -173.1(3) . . . . ?
C72 C67 C76 O19 94.3(4) . . . . ?
C68 C67 C76 O19 -85.4(4) . . . . ?
C76 O19 C77 C82 -178.3(3) . . . . ?
C76 O19 C77 C78 -5.0(5) . . . . ?
O19 C77 C78 C79 -178.8(3) . . . . ?
C82 C77 C78 C79 -5.6(6) . . . . ?
C77 C78 C79 C80 2.5(6) . . . . ?
C78 C79 C80 C81 2.8(6) . . . . ?
C78 C79 C80 C83 -178.3(4) . . . . ?
C79 C80 C81 C82 -5.1(6) . . . . ?
C83 C80 C81 C82 176.0(4) . . . . ?
C80 C81 C82 C77 2.0(6) . . . . ?
O19 C77 C82 C81 177.1(3) . . . . ?
C78 C77 C82 C81 3.4(6) . . . . ?
Ba7 O22 C83 O23 -134.4(4) . . . . ?
Ba6 O22 C83 O23 10.7(4) . . . . ?
Ba7 O22 C83 C80 48.5(7) . . . . ?
Ba6 O22 C83 C80 -166.4(3) . . . . ?
Ba7 O22 C83 Ba6 -145.1(5) . . . . ?
Ba6 O23 C83 O22 -9.7(4) . . . . ?
Ba6 O23 C83 C80 167.3(3) . . . . ?
C81 C80 C83 O22 -172.1(4) . . . . ?
C79 C80 C83 O22 9.0(6) . . . . ?
C81 C80 C83 O23 10.7(6) . . . . ?
C79 C80 C83 O23 -168.2(4) . . . . ?
C81 C80 C83 Ba6 119.6(13) . . . . ?
C79 C80 C83 Ba6 -59.2(15) . . . . ?
C85 O20 C84 C71 -154.8(3) . . . . ?
C70 C71 C84 O20 96.7(4) . . . . ?
C72 C71 C84 O20 -79.8(4) . . . . ?
C84 O20 C85 C86 174.7(3) . . . . ?
C84 O20 C85 C90 -2.8(6) . . . . ?
O20 C85 C86 C87 -176.3(4) . . . . ?
C90 C85 C86 C87 1.3(6) . . . . ?
C85 C86 C87 C88 1.0(6) . . . . ?
C86 C87 C88 C89 -2.6(6) . . . . ?
C86 C87 C88 C91 178.4(4) . . . . ?
C87 C88 C89 C90 1.9(7) . . . . ?
C91 C88 C89 C90 -179.0(4) . . . . ?
O20 C85 C90 C89 175.4(4) . . . . ?
C86 C85 C90 C89 -2.0(6) . . . . ?
C88 C89 C90 C85 0.3(7) . . . . ?
Ba6 O25 C91 O24 138.1(6) 1_455 . . . ?
Ba7 O25 C91 O24 -5.2(4) 1_455 . . . ?
Ba6 O25 C91 C88 -40.3(10) 1_455 . . . ?
Ba7 O25 C91 C88 176.4(3) 1_455 . . . ?
Ba6 O25 C91 Ba7 143.3(8) 1_455 . . 1_455 ?
Ba7 O24 C91 O25 5.1(4) 1_455 . . . ?
Ba7 O24 C91 C88 -176.5(3) 1_455 . . . ?
C89 C88 C91 O25 178.1(4) . . . . ?
C87 C88 C91 O25 -2.9(6) . . . . ?
C89 C88 C91 O24 -0.4(6) . . . . ?
C87 C88 C91 O24 178.7(4) . . . . ?
C93 O21 C92 C69 178.6(3) . . . . ?
C68 C69 C92 O21 -86.6(4) . . . . ?
C70 C69 C92 O21 99.5(5) . . . . ?
C92 O21 C93 C94 -171.1(4) . . . . ?
C92 O21 C93 C98 17.0(6) . . . . ?
O21 C93 C94 C95 179.4(4) . . . . ?
C98 C93 C94 C95 -8.7(7) . . . . ?
C93 C94 C95 C96 0.9(7) . . . . ?
C94 C95 C96 C97 8.6(7) . . . . ?
C94 C95 C96 C99 -179.8(4) . . . . ?
C95 C96 C97 C98 -10.1(7) . . . . ?
C99 C96 C97 C98 178.2(4) . . . . ?
C94 C93 C98 C97 7.0(7) . . . . ?
O21 C93 C98 C97 178.6(4) . . . . ?
C96 C97 C98 C93 2.5(7) . . . . ?
Ba6 O27 C99 O26 118.3(14) 1_465 . . . ?
Ba5 O27 C99 O26 -5.5(4) 1_465 . . . ?
Ba6 O27 C99 C96 -51.3(18) 1_465 . . . ?
Ba5 O27 C99 C96 -175.1(4) 1_465 . . . ?
Ba6 O27 C99 Ba5 123.8(16) 1_465 . . 1_465 ?
Ba5 O26 C99 O27 6.3(5) 1_465 . . . ?
Ba5 O26 C99 C96 176.5(3) 1_465 . . . ?
C97 C96 C99 O27 178.0(4) . . . . ?
C95 C96 C99 O27 6.3(7) . . . . ?
C97 C96 C99 O26 7.9(7) . . . . ?
C95 C96 C99 O26 -163.7(4) . . . . ?
C97 C96 C99 Ba5 24(2) . . . 1_465 ?
C95 C96 C99 Ba5 -147.8(15) . . . 1_465 ?
C105 C100 C101 C102 2.9(7) . . . . ?
C109 C100 C101 C102 -177.0(4) . . . . ?
C105 C100 C101 C106 -172.8(4) . . . . ?
C109 C100 C101 C106 7.3(6) . . . . ?
C100 C101 C102 C103 -5.6(6) . . . . ?
C106 C101 C102 C103 170.1(4) . . . . ?
C100 C101 C102 C117 170.6(4) . . . . ?
C106 C101 C102 C117 -13.8(6) . . . . ?
C101 C102 C103 C104 2.9(6) . . . . ?
C117 C102 C103 C104 -173.2(4) . . . . ?
C101 C102 C103 C107 -175.8(4) . . . . ?
C117 C102 C103 C107 8.0(6) . . . . ?
C102 C103 C104 C105 2.4(6) . . . . ?
C107 C103 C104 C105 -178.8(4) . . . . ?
C102 C103 C104 C125 -176.5(4) . . . . ?
C107 C103 C104 C125 2.2(6) . . . . ?
C103 C104 C105 C100 -4.9(6) . . . . ?
C125 C104 C105 C100 174.0(4) . . . . ?
C103 C104 C105 C108 174.9(4) . . . . ?
C125 C104 C105 C108 -6.2(6) . . . . ?
C101 C100 C105 C104 2.3(6) . . . . ?
C109 C100 C105 C104 -177.8(4) . . . . ?
C101 C100 C105 C108 -177.5(4) . . . . ?
C109 C100 C105 C108 2.4(6) . . . . ?
C110 O28 C109 C100 171.4(3) . . . . ?
C101 C100 C109 O28 -80.6(5) . . . . ?
C105 C100 C109 O28 99.5(4) . . . . ?
C109 O28 C110 C111 8.1(6) . . . . ?
C109 O28 C110 C115 -173.9(4) . . . . ?
O28 C110 C111 C112 179.3(4) . . . . ?
C115 C110 C111 C112 1.5(7) . . . . ?
C110 C111 C112 C113 -0.7(7) . . . . ?
C111 C112 C113 C114 -2.3(7) . . . . ?
C111 C112 C113 C116 -176.4(4) . . . . ?
C112 C113 C114 C115 4.7(7) . . . . ?
C116 C113 C114 C115 178.8(4) . . . . ?
C113 C114 C115 C110 -3.9(7) . . . . ?
O28 C110 C115 C114 -177.3(4) . . . . ?
C111 C110 C115 C114 0.7(7) . . . . ?
Ba9 O32 C116 O31 118.1(5) 1_465 . . . ?
Ba8 O32 C116 O31 -4.7(5) . . . . ?
Ba9 O32 C116 C113 -61.8(7) 1_465 . . . ?
Ba8 O32 C116 C113 175.4(3) . . . . ?
Ba9 O32 C116 Ba8 122.8(5) 1_465 . . . ?
Ba7 O31 C116 O32 120.4(6) . . . . ?
Ba8 O31 C116 O32 4.7(5) . . . . ?
Ba7 O31 C116 C113 -59.8(8) . . . . ?
Ba8 O31 C116 C113 -175.4(3) . . . . ?
Ba7 O31 C116 Ba8 115.6(7) . . . . ?
C112 C113 C116 O32 170.7(4) . . . . ?
C114 C113 C116 O32 -3.3(6) . . . . ?
C112 C113 C116 O31 -9.2(6) . . . . ?
C114 C113 C116 O31 176.9(4) . . . . ?
C118 O29 C117 C102 156.4(3) . . . . ?
C101 C102 C117 O29 94.6(5) . . . . ?
C103 C102 C117 O29 -89.3(4) . . . . ?
C117 O29 C118 C123 7.7(6) . . . . ?
C117 O29 C118 C119 -172.5(3) . . . . ?
C123 C118 C119 C120 -4.8(6) . . . . ?
O29 C118 C119 C120 175.5(4) . . . . ?
C118 C119 C120 C121 3.5(6) . . . . ?
C119 C120 C121 C122 0.0(6) . . . . ?
C119 C120 C121 C124 -177.3(4) . . . . ?
C120 C121 C122 C123 -2.2(6) . . . . ?
C124 C121 C122 C123 175.1(4) . . . . ?
O29 C118 C123 C122 -177.7(4) . . . . ?
C119 C118 C123 C122 2.5(6) . . . . ?
C121 C122 C123 C118 0.9(6) . . . . ?
Ba8 O33 C124 O34 -113.2(6) 1_645 . . . ?
Ba9 O33 C124 O34 5.7(4) . . . . ?
Ba8 O33 C124 C121 67.0(8) 1_645 . . . ?
Ba9 O33 C124 C121 -174.1(4) . . . . ?
Ba8 O33 C124 Ba9 -118.9(6) 1_645 . . . ?
Ba1 O34 C124 O33 175.7(5) 1_646 . . . ?
Ba9 O34 C124 O33 -6.0(5) . . . . ?
Ba1 O34 C124 C121 -4.6(11) 1_646 . . . ?
Ba9 O34 C124 C121 173.7(3) . . . . ?
Ba1 O34 C124 Ba9 -178.3(9) 1_646 . . . ?
C122 C121 C124 O33 23.5(7) . . . . ?
C120 C121 C124 O33 -159.3(4) . . . . ?
C122 C121 C124 O34 -156.2(4) . . . . ?
C120 C121 C124 O34 21.0(6) . . . . ?
C126 O30 C125 C104 -160.3(3) . . . . ?
C105 C104 C125 O30 88.9(5) . . . . ?
C103 C104 C125 O30 -92.1(4) . . . . ?
C125 O30 C126 C131 172.6(4) . . . . ?
C125 O30 C126 C127 -3.0(6) . . . . ?
C131 C126 C127 C128 2.1(6) . . . . ?
O30 C126 C127 C128 177.5(4) . . . . ?
C126 C127 C128 C129 -1.2(6) . . . . ?
C127 C128 C129 C130 0.5(6) . . . . ?
C127 C128 C129 C132 -177.4(4) . . . . ?
C128 C129 C130 C131 -0.7(6) . . . . ?
C132 C129 C130 C131 177.2(4) . . . . ?
O30 C126 C131 C130 -178.1(4) . . . . ?
C127 C126 C131 C130 -2.4(7) . . . . ?
C129 C130 C131 C126 1.6(6) . . . . ?
Ba2 O35 C132 O36 91.3(6) 1_546 . . . ?
Ba1 O35 C132 O36 -18.0(4) 1_546 . . . ?
Ba2 O35 C132 C129 -93.2(5) 1_546 . . . ?
Ba1 O35 C132 C129 157.4(3) 1_546 . . . ?
Ba2 O35 C132 Ba1 109.3(5) 1_546 . . 1_546 ?
Ba9 O36 C132 O35 -107.2(7) 1_455 . . . ?
Ba1 O36 C132 O35 18.1(4) 1_546 . . . ?
Ba9 O36 C132 C129 77.4(8) 1_455 . . . ?
Ba1 O36 C132 C129 -157.4(3) 1_546 . . . ?
Ba9 O36 C132 Ba1 -125.2(7) 1_455 . . 1_546 ?
C128 C129 C132 O35 2.2(6) . . . . ?
C130 C129 C132 O35 -175.6(3) . . . . ?
C128 C129 C132 O36 177.9(4) . . . . ?
C130 C129 C132 O36 0.1(6) . . . . ?
C128 C129 C132 Ba1 91.3(9) . . . 1_546 ?
C130 C129 C132 Ba1 -86.5(9) . . . 1_546 ?
Ba1 O37 C134 N1 -135.7(5) . . . . ?
Ba1 O37 C134 C133 43.2(8) . . . . ?
C136 N1 C134 O37 3.6(8) . . . . ?
C135 N1 C134 O37 -172.2(4) . . . . ?
C136 N1 C134 C133 -175.3(4) . . . . ?
C135 N1 C134 C133 8.9(7) . . . . ?
C139 N4 C138 O53 177.6(5) . . . . ?
C140 N4 C138 O53 -4.7(8) . . . . ?
C139 N4 C138 C137 0.7(9) . . . . ?
C140 N4 C138 C137 178.4(4) . . . . ?
Ba2 O53 C138 N4 156.4(11) . . . . ?
Ba2 O53 C138 C137 -26.9(18) . . . . ?
C144 N3 C142 O41 4.1(9) . . . . ?
C143 N3 C142 O41 -178.3(5) . . . . ?
C144 N3 C142 C141 -176.5(4) . . . . ?
C143 N3 C142 C141 1.0(8) . . . . ?
Ba4 O49 C146 N7 -85.2(7) . . . . ?
Ba4 O49 C146 C145 95.5(7) . . . . ?
C148 N7 C146 O49 1.1(8) . . . . ?
C147 N7 C146 O49 179.3(4) . . . . ?
C148 N7 C146 C145 -179.6(4) . . . . ?
C147 N7 C146 C145 -1.4(8) . . . . ?
C152 N8 C150 O50 8.1(10) . . . . ?
C151 N8 C150 O50 -169.0(5) . . . . ?
C152 N8 C150 C149 -172.6(5) . . . . ?
C151 N8 C150 C149 10.3(10) . . . . ?
Ba4 O50 C150 N8 -153.7(5) . . . . ?
Ba4 O50 C150 C149 27.0(11) . . . . ?
Ba5 O48 C154 N9 -137.2(6) . . . . ?
Ba5 O48 C154 C153 28.1(10) . . . . ?
C156 N9 C154 O48 -16.6(11) . . . . ?
C155 N9 C154 O48 174.3(6) . . . . ?
C156 N9 C154 C153 176.2(5) . . . . ?
C155 N9 C154 C153 7.1(10) . . . . ?
C160 N10 C158 O55 -0.3(11) . . . . ?
C159 N10 C158 O55 174.7(5) . . . . ?
C160 N10 C158 C157 -178.9(4) . . . . ?
C159 N10 C158 C157 -3.9(10) . . . . ?
Ba6 O55 C158 N10 141.4(6) . . . . ?
Ba6 O55 C158 C157 -40.1(8) . . . . ?
Ba6 O54 C162 N11 -23(2) . . . . ?
Ba6 O54 C162 C161 164.7(16) . . . . ?
C164 N11 C162 O54 170.7(5) . . . . ?
C163 N11 C162 O54 -7.8(9) . . . . ?
C164 N11 C162 C161 -16.2(9) . . . . ?
C163 N11 C162 C161 165.3(5) . . . . ?
C167 N15 C166 O62 1.0(11) . . . . ?
C168 N15 C166 O62 -170.0(6) . . . . ?
C167 N15 C166 C165 175.2(5) . . . . ?
C168 N15 C166 C165 4.3(10) . . . . ?
Ba8 O62 C166 N15 96.7(9) . . . . ?
Ba8 O62 C166 C165 -76.9(10) . . . . ?
Ba7 O63 C170 N12 24.4(15) . . . . ?
Ba7 O63 C170 C169 -151.5(7) . . . . ?
C172 N12 C170 O63 6.7(10) . . . . ?
C171 N12 C170 O63 -172.2(6) . . . . ?
C172 N12 C170 C169 -177.3(5) . . . . ?
C171 N12 C170 C169 3.8(10) . . . . ?
N16 C174 O52 Ba9 165.2(4) . . . . ?
C173 C174 O52 Ba9 -12.8(10) . . . . ?
O52 C174 N16 C176 -3.1(9) . . . . ?
C173 C174 N16 C176 174.9(5) . . . . ?
O52 C174 N16 C175 179.1(5) . . . . ?
C173 C174 N16 C175 -2.9(8) . . . . ?
Ba3 O51 C178 N18 -156.7(5) . . . . ?
Ba3 O51 C178 C177 29.4(10) . . . . ?
C180 N18 C178 O51 2.4(10) . . . . ?
C179 N18 C178 O51 -176.7(6) . . . . ?
C180 N18 C178 C177 176.6(6) . . . . ?
C179 N18 C178 C177 -2.5(10) . . . . ?
Ba7 O68 C182 N19 -133.3(7) . . . . ?
Ba7 O68 C182 C181 54.8(11) . . . . ?
C183 N19 C182 O68 -173.2(6) . . . . ?
C184 N19 C182 O68 1.1(10) . . . . ?
C183 N19 C182 C181 -1.1(11) . . . . ?
C184 N19 C182 C181 173.3(5) . . . . ?
O64 C186 N20 C188 2.1(9) . . . . ?
C185 C186 N20 C188 -172.4(5) . . . . ?
O64 C186 N20 C187 169.1(5) . . . . ?
C185 C186 N20 C187 -5.4(8) . . . . ?

_refine_diff_density_max         1.050
_refine_diff_density_min         -0.900
_refine_diff_density_rms         0.075



# SQUEEZE RESULTS (APPEND TO CIF)
# Note: Data are Listed for all Voids in the P1 Unit Cell
# i.e. Centre of Gravity, Solvent Accessible Volume,
# Recovered number of Electrons in the Void and
# Details about the Squeezed Material
loop_
_platon_squeeze_void_nr
_platon_squeeze_void_average_x
_platon_squeeze_void_average_y
_platon_squeeze_void_average_z
_platon_squeeze_void_volume
_platon_squeeze_void_count_electrons
_platon_squeeze_void_content
1 -0.017 0.195 -0.003 10331 5222 ' '
_platon_squeeze_details          ?

#===END
