# Electronic Supplementary Material (ESI) for ChemComm.
# 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_compound_1_with_all_solvent_molecules
_database_code_depnum_ccdc_archive 'CCDC 1515853'
_audit_update_record             
;
2016-12-14 deposited with the CCDC.
2016-12-19 downloaded from the CCDC.
;
_audit_creation_date             2016-10-14
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.09.09 svn.r3337 for OlexSys, GUI svn.r5227)
;

#==============================================================================

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C184 H168 Cl4 La4 N16 O8, 9(C7 H8)'
_chemical_formula_sum            'C247 H240 Cl4 La4 N16 O8'
_chemical_formula_weight         4257.98
_chemical_melting_point          ?
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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
La La -0.2871 2.4523 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
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'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   21.2533(4)
_cell_length_b                   21.6170(4)
_cell_length_c                   25.3669(5)
_cell_angle_alpha                75.2440(10)
_cell_angle_beta                 83.199(2)
_cell_angle_gamma                82.524(2)
_cell_volume                     11129.9(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    200
_cell_measurement_reflns_used    44264
_cell_measurement_theta_min      1.22
_cell_measurement_theta_max      27.23
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.860
_exptl_absorpt_correction_type   integration
_exptl_absorpt_correction_T_min  0.2643
_exptl_absorpt_correction_T_max  0.8152
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.271
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_F_000             4388
_exptl_crystal_size_max          0.310
_exptl_crystal_size_mid          0.243
_exptl_crystal_size_min          0.192
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.0875
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.951
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -27
_diffrn_reflns_limit_l_max       32
_diffrn_reflns_limit_l_min       -32
_diffrn_reflns_number            188811
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.951
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         27.264
_diffrn_reflns_theta_min         1.221
_diffrn_ambient_temperature      200
_diffrn_detector                 'image plate (34cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE image plate'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.951
_diffrn_measurement_device       'two-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    '0.5mm monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube, 12x0.4mm long-fine focus'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                111081
_reflns_number_total             188811
_reflns_special_details          
;
 _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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA, PLATON (A.L.Spek, 2009)'
_computing_data_reduction        'STOE X-RED & LANA, PLATON (A.L.Spek, 2009)'
_computing_structure_solution    'SHELXS-2014/7 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    'Diamond 2/3, Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'MS Word, Olex2 (Dolomanov et al., 2009)'
_refine_diff_density_max         3.634
_refine_diff_density_min         -1.172
_refine_diff_density_rms         0.136
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     2379
_refine_ls_number_reflns         188811
_refine_ls_number_restraints     495
_refine_ls_R_factor_all          0.1508
_refine_ls_R_factor_gt           0.0879
_refine_ls_restrained_S_all      1.028
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1505P)²+26.1413P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2243
_refine_ls_wR_factor_ref         0.2794
_refine_special_details          
;
 Refined as a 2-component perfect twin.
;
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C234-C235
 1.51 with sigma of 0.02
 C220-C221
 1.51 with sigma of 0.02
 C213-C214
 1.51 with sigma of 0.02
 C227-C228
 1.51 with sigma of 0.02
 C185-C186
 1.51 with sigma of 0.02
 C275-C276
 1.51 with sigma of 0.02
 C282-C283
 1.51 with sigma of 0.02
 C261-C262
 1.51 with sigma of 0.02
 C254-C255
 1.51 with sigma of 0.02
 C199-C200
 1.51 with sigma of 0.02
 C206-C207
 1.51 with sigma of 0.02
 C268-C269
 1.51 with sigma of 0.02
 C242-C243 \\sim C243-C244 \\sim C244-C245 \\sim C245-C246 \\sim C246-C247
\\sim C247-C242
 with sigma of 0.02
 C242-C246 \\sim C242-C244 \\sim C247-C245 \\sim C243-C247 \\sim C244-C246
\\sim C243-C245
 with sigma of 0.04
 C235-C236 \\sim C236-C237 \\sim C239-C240 \\sim C240-C235
 with sigma of 0.02
 C235-C239 \\sim C235-C237 \\sim C236-C240 \\sim C237-C239
 with sigma of 0.04
 C234-C240 \\sim C234-C236
 with sigma of 0.04
 C221-C222 \\sim C222-C223 \\sim C223-C224 \\sim C224-C225 \\sim C225-C226
\\sim C226-C221
 with sigma of 0.02
 C221-C225 \\sim C221-C223 \\sim C226-C224 \\sim C222-C226 \\sim C223-C225
\\sim C222-C224
 with sigma of 0.04
 C220-C226 \\sim C220-C222
 with sigma of 0.04
 C214-C219 \\sim C219-C218 \\sim C218-C217 \\sim C217-C216 \\sim C216-C215
\\sim C215-C214
 with sigma of 0.02
 C214-C216 \\sim C214-C218 \\sim C215-C217 \\sim C219-C215 \\sim C218-C216
\\sim C219-C217
 with sigma of 0.04
 C213-C215 \\sim C213-C219
 with sigma of 0.04
 C228-C229 \\sim C229-C230 \\sim C232-C233 \\sim C233-C228
 with sigma of 0.02
 C228-C232 \\sim C228-C230 \\sim C229-C233 \\sim C230-C232
 with sigma of 0.04
 C227-C233 \\sim C227-C229
 with sigma of 0.04
 C186-C187 \\sim C187-C188 \\sim C190-C191 \\sim C191-C186
 with sigma of 0.02
 C186-C190 \\sim C186-C188 \\sim C187-C191 \\sim C188-C190
 with sigma of 0.04
 C185-C191 \\sim C185-C187
 with sigma of 0.04
 C276-C281 \\sim C281-C280 \\sim C280-C279 \\sim C279-C278 \\sim C278-C277
\\sim C277-C276
 with sigma of 0.02
 C276-C278 \\sim C276-C280 \\sim C277-C279 \\sim C281-C277 \\sim C280-C278
\\sim C281-C279
 with sigma of 0.04
 C275-C277 \\sim C275-C281
 with sigma of 0.04
 C283-C288 \\sim C288-C287 \\sim C287-C286 \\sim C286-C285 \\sim C285-C284
\\sim C284-C283
 with sigma of 0.02
 C283-C285 \\sim C283-C287 \\sim C284-C286 \\sim C288-C284 \\sim C287-C285
\\sim C288-C286
 with sigma of 0.04
 C282-C284 \\sim C282-C288
 with sigma of 0.04
 C262-C263 \\sim C263-C264 \\sim C264-C265 \\sim C265-C266 \\sim C266-C267
\\sim C267-C262
 with sigma of 0.02
 C262-C266 \\sim C262-C264 \\sim C267-C265 \\sim C263-C267 \\sim C264-C266
\\sim C263-C265
 with sigma of 0.04
 C261-C267 \\sim C261-C263
 with sigma of 0.04
 C255-C260 \\sim C260-C259 \\sim C259-C258 \\sim C258-C257 \\sim C257-C256
\\sim C256-C255
 with sigma of 0.02
 C255-C257 \\sim C255-C259 \\sim C256-C258 \\sim C260-C256 \\sim C259-C257
\\sim C260-C258
 with sigma of 0.04
 C254-C256 \\sim C254-C260
 with sigma of 0.04
 C200-C205 \\sim C205-C204 \\sim C202-C201 \\sim C201-C200
 with sigma of 0.02
 C200-C202 \\sim C200-C204 \\sim C205-C201 \\sim C204-C202
 with sigma of 0.04
 C199-C201 \\sim C199-C205
 with sigma of 0.04
 C207-C212 \\sim C212-C211 \\sim C209-C208 \\sim C208-C207
 with sigma of 0.02
 C207-C209 \\sim C207-C211 \\sim C212-C208 \\sim C211-C209
 with sigma of 0.04
 C206-C208 \\sim C206-C212
 with sigma of 0.04
 C269-C270 \\sim C270-C271 \\sim C271-C272 \\sim C272-C273 \\sim C273-C274
\\sim C274-C269
 with sigma of 0.02
 C269-C273 \\sim C269-C271 \\sim C274-C272 \\sim C270-C274 \\sim C271-C273
\\sim C270-C272
 with sigma of 0.04
 C268-C274 \\sim C268-C270
 with sigma of 0.04
3. Restrained planarity
 C243, C245, C242, C244, C246, C247
 with sigma of 0.1
 C239, C237, C235, C234, C236, C240
 with sigma of 0.1
 C220, C221, C222, C223, C224, C225, C226
 with sigma of 0.1
 C213, C216, C217, C218, C219, C214, C215
 with sigma of 0.1
 C229, C233, C228, C230, C232, C227
 with sigma of 0.1
 C185, C186, C187, C188, C190, C191
 with sigma of 0.1
 C275, C276, C277, C278, C279, C280, C281
 with sigma of 0.1
 C282, C283, C284, C285, C286, C287, C288
 with sigma of 0.1
 C261, C262, C263, C264, C265, C266, C267
 with sigma of 0.1
 C254, C255, C256, C257, C258, C259, C260
 with sigma of 0.1
 C199, C200, C201, C202, C204, C205
 with sigma of 0.1
 C206, C207, C208, C209, C211, C212
 with sigma of 0.1
 C268, C269, C270, C271, C272, C273, C274
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C243 \\sim C245 \\sim C242 \\sim C244 \\sim C246 \\sim C247: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08
C239 \\sim C237 \\sim C235 \\sim C234 \\sim C236 \\sim C240: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08
C220 \\sim C221 \\sim C222 \\sim C223 \\sim C224 \\sim C225 \\sim C226: within
2A with sigma of 0.04 and sigma for terminal atoms of 0.08
C213 \\sim C216 \\sim C217 \\sim C218 \\sim C219 \\sim C214 \\sim C215: within
2A with sigma of 0.04 and sigma for terminal atoms of 0.08
C229 \\sim C233 \\sim C228 \\sim C230 \\sim C232 \\sim C227: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08
C185 \\sim C186 \\sim C187 \\sim C188 \\sim C190 \\sim C191: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08
C275 \\sim C276 \\sim C277 \\sim C278 \\sim C279 \\sim C280 \\sim C281: within
2A with sigma of 0.04 and sigma for terminal atoms of 0.08
C282 \\sim C283 \\sim C284 \\sim C285 \\sim C286 \\sim C287 \\sim C288: within
2A with sigma of 0.04 and sigma for terminal atoms of 0.08
C261 \\sim C262 \\sim C263 \\sim C264 \\sim C265 \\sim C266 \\sim C267: within
2A with sigma of 0.04 and sigma for terminal atoms of 0.08
C254 \\sim C255 \\sim C256 \\sim C257 \\sim C258 \\sim C259 \\sim C260: within
2A with sigma of 0.04 and sigma for terminal atoms of 0.08
C199 \\sim C200 \\sim C201 \\sim C202 \\sim C204 \\sim C205: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08
C206 \\sim C207 \\sim C208 \\sim C209 \\sim C211 \\sim C212: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08
C268 \\sim C269 \\sim C270 \\sim C271 \\sim C272 \\sim C273 \\sim C274: within
2A with sigma of 0.04 and sigma for terminal atoms of 0.08
5. Rigid body (RIGU) restrains
 C243, C245, C242, C244, C246, C247
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C239, C237, C235, C234, C236, C240
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C220, C221, C222, C223, C224, C225, C226
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C213, C216, C217, C218, C219, C214, C215
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C229, C233, C228, C230, C232, C227
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C185, C186, C187, C188, C190, C191
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C275, C276, C277, C278, C279, C280, C281
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C282, C283, C284, C285, C286, C287, C288
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C261, C262, C263, C264, C265, C266, C267
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C254, C255, C256, C257, C258, C259, C260
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C199, C200, C201, C202, C204, C205
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C206, C207, C208, C209, C211, C212
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C173, C176, C250, C251
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C173, C176, C175, C174
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C181, C253, C252, C182
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C268, C269, C270, C271, C272, C273, C274
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: H16G(0.66667) H16H(0.66667) H16I(0.33333) H16J(0.33333)
 H17A(0.66667) H17B(0.66667) H17C(0.33333) H17D(0.33333) H17E(0.66667)
 H17F(0.66667) H17G(0.33333) H17H(0.33333) H17K(0.33333) H17L(0.33333)
 H17I(0.66667) H17J(0.66667) H18E(0.5) H18F(0.5) H18C(0.5) H18D(0.5) H25C(0.5)
 H25D(0.5) H25A(0.5) H25B(0.5) C248(0.33333) H24A(0.33333) H24B(0.33333)
 C249(0.33333) H24C(0.33333) H24D(0.33333) C250(0.33333) H25E(0.33333)
 H25F(0.33333) C251(0.33333) H25G(0.33333) H25H(0.33333) C252(0.5) H25I(0.5)
 H25J(0.5) C261(0.5) H26A(0.5) H26B(0.5) H26C(0.5) C262(0.5) C263(0.5)
 H263(0.5) C264(0.5) H264(0.5) C265(0.5) H265(0.5) C266(0.5) H266(0.5)
 C267(0.5) H267(0.5) C275(0.33333) H27A(0.33333) H27B(0.33333) H27C(0.33333)
 C276(0.33333) C277(0.33333) H277(0.33333) C278(0.33333) H278(0.33333)
 C279(0.33333) H279(0.33333) C280(0.33333) H280(0.33333) C281(0.33333)
 H281(0.33333) C282(0.33333) H28D(0.33333) H28E(0.33333) H28F(0.33333)
 C283(0.33333) C284(0.33333) H284(0.33333) C285(0.33333) H285(0.33333)
 C286(0.33333) H286(0.33333) C287(0.33333) H287(0.33333) C288(0.33333)
 H288(0.33333) C268(0.33333) H26D(0.33333) H26E(0.33333) H26F(0.33333)
 C269(0.33333) C270(0.33333) H270(0.33333) C271(0.33333) H271(0.33333)
 C272(0.33333) H272(0.33333) C273(0.33333) H273(0.33333) C274(0.33333)
 H274(0.33333) C254(0.5) H25K(0.5) H25L(0.5) H25M(0.5) C255(0.5) C256(0.5)
 H256(0.5) C257(0.5) H257(0.5) C258(0.5) H258(0.5) C259(0.5) H259(0.5)
 C260(0.5) H260(0.5) C213(0.5) H21D(0.5) H21E(0.5) H21F(0.5) C239(0.66667)
 H239(0.66667) C175(0.66667) H17S(0.66667) H17T(0.66667) C170(0.66667)
 H17U(0.66667) H17V(0.66667) C243(0.66667) H243(0.66667) C174(0.66667)
 H17W(0.66667) H17X(0.66667) C237(0.66667) H237(0.66667) C241(0.66667)
 H24E(0.66667) H24F(0.66667) H24G(0.66667) C231(0.66667) H231(0.66667)
 C232(0.66667) H232(0.66667) C233(0.66667) H233(0.66667) C228(0.66667)
 C229(0.66667) H229(0.66667) C230(0.66667) H230(0.66667) C245(0.66667)
 H245(0.66667) C182(0.5) H18I(0.5) H18J(0.5) C235(0.66667) C171(0.66667)
 H17Y(0.66667) H(0.66667) C216(0.5) H216(0.5) C217(0.5) H217(0.5) C234(0.66667)
 H23A(0.66667) H23B(0.66667) H23C(0.66667) C218(0.5) H218(0.5) C236(0.66667)
 H236(0.66667) C219(0.5) H219(0.5) C238(0.66667) H238(0.66667) C220(0.5)
 H22D(0.5) H22E(0.5) H22F(0.5) C240(0.66667) H240(0.66667) C221(0.5)
 C242(0.66667) C222(0.5) H222(0.5) C244(0.66667) H244(0.66667) C223(0.5)
 H223(0.5) C246(0.66667) H246(0.66667) C224(0.5) H224(0.5) C214(0.5) C225(0.5)
 H225(0.5) C215(0.5) H215(0.5) C226(0.5) H226(0.5) C227(0.66667) H22A(0.66667)
 H22B(0.66667) H22C(0.66667) C247(0.66667) H247(0.66667)
7.a Secondary CH2 refined with riding coordinates:
 C169(H16G,H16H), C169(H16I,H16J), C172(H17A,H17B), C172(H17C,H17D), C173(H17E,
 H17F), C173(H17G,H17H), C176(H17K,H17L), C176(H17I,H17J), C177(H17M,H17N),
 C178(H17O,H17P), C179(H17Q,H17R), C180(H18A,H18B), C181(H18E,H18F), C181(H18C,
 H18D), C184(H18G,H18H), C253(H25C,H25D), C253(H25A,H25B), C248(H24A,H24B),
 C249(H24C,H24D), C250(H25E,H25F), C251(H25G,H25H), C252(H25I,H25J), C175(H17S,
 H17T), C170(H17U,H17V), C174(H17W,H17X), C182(H18I,H18J), C171(H17Y,H)
7.b Me refined with riding coordinates:
 C261(H26A,H26B,H26C), C282(H28D,H28E,H28F), C268(H26D,H26E,H26F), C206(H20A,
 H20B,H20C), C254(H25K,H25L,H25M), C213(H21D,H21E,H21F), C234(H23A,H23B,H23C),
 C220(H22D,H22E,H22F), C227(H22A,H22B,H22C)
7.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12), C16(H16), C17(H17),
 C19(H19), C20(H20), C23(H23), C24(H24), C26(H26), C27(H27), C30(H30), C31(H31),
  C33(H33), C34(H34), C37(H37), C38(H38), C40(H40), C41(H41), C45(H45),
 C46(H46), C47(H47), C52(H52), C53(H53), C54(H54), C58(H58), C59(H59), C61(H61),
  C62(H62), C65(H65), C66(H66), C68(H68), C69(H69), C72(H72), C73(H73),
 C75(H75), C76(H76), C79(H79), C80(H80), C82(H82), C83(H83), C87(H87), C88(H88),
  C89(H89), C94(H94), C95(H95), C96(H96), C100(H100), C101(H101), C103(H103),
 C104(H104), C107(H107), C108(H108), C110(H110), C111(H111), C114(H114),
 C115(H115), C117(H117), C118(H118), C121(H121), C122(H122), C124(H124),
 C125(H125), C129(H129), C130(H130), C131(H131), C136(H136), C137(H137),
 C138(H138), C142(H142), C143(H143), C145(H145), C146(H146), C149(H149),
 C150(H150), C152(H152), C153(H153), C156(H156), C157(H157), C159(H159),
 C160(H160), C163(H163), C164(H164), C166(H166), C167(H167), C263(H263),
 C264(H264), C265(H265), C266(H266), C267(H267), C277(H277), C278(H278),
 C279(H279), C280(H280), C281(H281), C187(H187), C188(H188), C189(H189),
 C190(H190), C191(H191), C284(H284), C285(H285), C286(H286), C287(H287),
 C288(H288), C194(H194), C195(H195), C196(H196), C197(H197), C198(H198),
 C270(H270), C271(H271), C272(H272), C273(H273), C274(H274), C201(H201),
 C202(H202), C203(H203), C204(H204), C205(H205), C208(H208), C209(H209),
 C210(H210), C211(H211), C212(H212), C256(H256), C257(H257), C258(H258),
 C259(H259), C260(H260), C239(H239), C243(H243), C237(H237), C231(H231),
 C232(H232), C233(H233), C229(H229), C230(H230), C245(H245), C216(H216),
 C217(H217), C218(H218), C236(H236), C219(H219), C238(H238), C240(H240),
 C222(H222), C244(H244), C223(H223), C246(H246), C224(H224), C225(H225),
 C215(H215), C226(H226), C247(H247)
7.d Fitted hexagon refined as free rotating group:
 C269(C270,C271,C272,C273,C274), C231(C232,C233,C228,C229,C230)
7.e Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C28(H28A,H28B,H28C), C35(H35A,H35B,H35C), C42(H42A,H42B,
 H42C), C63(H63A,H63B,H63C), C70(H70A,H70B,H70C), C77(H77A,H77B,H77C), C84(H84A,
 H84B,H84C), C105(H10A,H10B,H10C), C112(H11A,H11B,H11C), C119(H11D,H11E,H11F),
 C126(H12A,H12B,H12C), C147(H14A,H14B,H14C), C154(H15A,H15B,H15C), C161(H16A,
 H16B,H16C), C168(H16D,H16E,H16F), C275(H27A,H27B,H27C), C185(H18K,H18L,H18M),
 C192(H19A,H19B,H19C), C199(H19D,H19E,H19F), C241(H24E,H24F,H24G)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
La1 La 0.18272(3) 0.18938(3) 0.40079(2) 0.04082(15) Uani 1 1 d . . . . .
La2 La 0.24291(3) 0.41731(3) 0.25467(2) 0.04071(15) Uani 1 1 d . . . . .
La3 La 0.19862(3) 0.30433(3) 0.09170(2) 0.03959(14) Uani 1 1 d . . . . .
La4 La 0.27257(3) 0.06949(3) 0.23306(2) 0.03954(14) Uani 1 1 d . . . . .
Cl1 Cl 0.24607(17) 0.29168(15) 0.32894(13) 0.0646(8) Uani 1 1 d . . . . .
Cl2 Cl 0.18531(15) 0.36083(15) 0.18428(12) 0.0597(7) Uani 1 1 d . . . . .
Cl3 Cl 0.26923(15) 0.19395(13) 0.15634(12) 0.0570(7) Uani 1 1 d . . . . .
Cl4 Cl 0.19626(15) 0.13287(16) 0.30807(12) 0.0610(7) Uani 1 1 d . . . . .
O1 O 0.0936(4) 0.1163(4) 0.4232(3) 0.060(2) Uani 1 1 d . . . . .
O2 O 0.3347(4) 0.4162(4) 0.3106(4) 0.064(2) Uani 1 1 d . . . . .
O3 O 0.0998(4) 0.3852(4) 0.0758(3) 0.0552(19) Uani 1 1 d . . . . .
O4 O 0.3762(4) 0.0550(4) 0.1707(3) 0.0557(19) Uani 1 1 d . . . . .
O5 O 0.0737(3) 0.4127(3) 0.3957(3) 0.0465(17) Uani 1 1 d . . . . .
O6 O 0.3474(3) 0.4570(3) 0.0588(3) 0.0451(16) Uani 1 1 d . . . . .
O7 O 0.1213(3) 0.0895(3) 0.1032(3) 0.0440(16) Uani 1 1 d . . . . .
O8 O 0.3507(3) 0.0179(3) 0.4218(3) 0.0436(16) Uani 1 1 d . . . . .
N1 N 0.0813(4) 0.2653(4) 0.3986(3) 0.047(2) Uani 1 1 d . . . . .
N2 N 0.1264(4) 0.2380(4) 0.4775(4) 0.049(2) Uani 1 1 d . . . . .
N3 N 0.1949(5) 0.4727(4) 0.3281(4) 0.051(2) Uani 1 1 d . . . . .
N4 N 0.1406(4) 0.4934(5) 0.2520(4) 0.053(2) Uani 1 1 d . . . . .
N5 N 0.2887(4) 0.5169(4) 0.1936(4) 0.048(2) Uani 1 1 d . . . . .
N6 N 0.3409(4) 0.4227(4) 0.1869(4) 0.049(2) Uani 1 1 d . . . . .
N7 N 0.2305(5) 0.4013(4) 0.0224(4) 0.050(2) Uani 1 1 d . . . . .
N8 N 0.2987(4) 0.3129(4) 0.0252(4) 0.047(2) Uani 1 1 d . . . . .
N9 N 0.1615(4) 0.2593(4) 0.0176(3) 0.047(2) Uani 1 1 d . . . . .
N10 N 0.1079(5) 0.2375(4) 0.1008(4) 0.048(2) Uani 1 1 d . . . . .
N11 N 0.1776(4) 0.0049(4) 0.2418(3) 0.0392(19) Uani 1 1 d . . . . .
N12 N 0.2424(5) 0.0169(4) 0.1648(3) 0.049(2) Uani 1 1 d . . . . .
N13 N 0.3184(5) -0.0383(4) 0.2915(4) 0.050(2) Uani 1 1 d . . . . .
N14 N 0.3614(4) 0.0490(4) 0.2947(3) 0.046(2) Uani 1 1 d . . . . .
N15 N 0.2226(4) 0.0872(4) 0.4655(4) 0.048(2) Uani 1 1 d . . . . .
N16 N 0.2761(4) 0.1731(4) 0.4592(4) 0.049(2) Uani 1 1 d . . . . .
C1 C 0.0819(5) 0.2756(5) 0.4479(4) 0.047(2) Uani 1 1 d . . . . .
C2 C 0.0344(5) 0.3245(6) 0.4672(5) 0.051(3) Uani 1 1 d . . . . .
C3 C -0.0101(6) 0.3107(6) 0.5129(5) 0.059(3) Uani 1 1 d . . . . .
H3 H -0.0097 0.2687 0.5343 0.071 Uiso 1 1 calc R . . . .
C4 C -0.0544(7) 0.3574(7) 0.5270(5) 0.069(4) Uani 1 1 d . . . . .
H4 H -0.0829 0.3460 0.5578 0.083 Uiso 1 1 calc R . . . .
C5 C -0.0580(6) 0.4205(6) 0.4974(5) 0.066(3) Uani 1 1 d . . . . .
H5 H -0.0893 0.4511 0.5066 0.079 Uiso 1 1 calc R . . . .
C6 C -0.0135(6) 0.4365(6) 0.4534(5) 0.054(3) Uani 1 1 d . . . . .
C7 C 0.0317(5) 0.3882(5) 0.4405(4) 0.048(2) Uani 1 1 d . . . . .
C8 C 0.0533(5) 0.4781(5) 0.3804(4) 0.043(2) Uani 1 1 d . . . . .
C9 C 0.0006(6) 0.4956(6) 0.4140(5) 0.052(3) Uani 1 1 d . . . . .
C10 C -0.0254(7) 0.5597(6) 0.4018(6) 0.069(4) Uani 1 1 d . . . . .
H10 H -0.0603 0.5733 0.4233 0.083 Uiso 1 1 calc R . . . .
C11 C 0.0015(7) 0.6034(6) 0.3569(6) 0.066(3) Uani 1 1 d . . . . .
H11 H -0.0164 0.6459 0.3479 0.079 Uiso 1 1 calc R . . . .
C12 C 0.0553(6) 0.5833(5) 0.3254(5) 0.058(3) Uani 1 1 d . . . . .
H12 H 0.0726 0.6131 0.2959 0.070 Uiso 1 1 calc R . . . .
C13 C 0.0836(5) 0.5202(5) 0.3370(4) 0.047(2) Uani 1 1 d . . . . .
C14 C 0.1416(6) 0.4964(5) 0.3046(4) 0.047(2) Uani 1 1 d . . . . .
C15 C 0.0319(6) 0.2892(5) 0.3639(4) 0.050(3) Uani 1 1 d . . . . .
C16 C -0.0324(6) 0.2912(6) 0.3807(5) 0.060(3) Uani 1 1 d . . . . .
H16 H -0.0457 0.2783 0.4178 0.072 Uiso 1 1 calc R . . . .
C17 C -0.0778(7) 0.3124(7) 0.3426(6) 0.073(4) Uani 1 1 d . . . . .
H17 H -0.1209 0.3129 0.3547 0.088 Uiso 1 1 calc R . . . .
C18 C -0.0602(8) 0.3325(7) 0.2875(6) 0.072(4) Uani 1 1 d . . . . .
C19 C 0.0042(9) 0.3288(7) 0.2709(6) 0.083(5) Uani 1 1 d . . . . .
H19 H 0.0174 0.3411 0.2338 0.100 Uiso 1 1 calc R . . . .
C20 C 0.0485(7) 0.3076(6) 0.3077(5) 0.064(3) Uani 1 1 d . . . . .
H20 H 0.0914 0.3052 0.2949 0.077 Uiso 1 1 calc R . . . .
C21 C -0.1097(10) 0.3547(9) 0.2452(8) 0.113(7) Uani 1 1 d . . . . .
H21A H -0.1085 0.3231 0.2244 0.169 Uiso 1 1 calc GR . . . .
H21B H -0.1001 0.3950 0.2211 0.169 Uiso 1 1 calc GR . . . .
H21C H -0.1514 0.3598 0.2638 0.169 Uiso 1 1 calc GR . . . .
C22 C 0.1423(6) 0.2496(6) 0.5271(4) 0.054(3) Uani 1 1 d . . . . .
C23 C 0.1461(6) 0.3101(6) 0.5346(5) 0.060(3) Uani 1 1 d . . . . .
H23 H 0.1363 0.3464 0.5068 0.072 Uiso 1 1 calc R . . . .
C24 C 0.1642(7) 0.3170(8) 0.5829(6) 0.079(4) Uani 1 1 d . . . . .
H24 H 0.1679 0.3578 0.5871 0.095 Uiso 1 1 calc R . . . .
C25 C 0.1771(9) 0.2631(10) 0.6261(6) 0.089(5) Uani 1 1 d . . . . .
C26 C 0.1753(8) 0.2034(9) 0.6180(6) 0.088(5) Uani 1 1 d . . . . .
H26 H 0.1857 0.1670 0.6455 0.106 Uiso 1 1 calc R . . . .
C27 C 0.1585(7) 0.1968(7) 0.5700(5) 0.074(4) Uani 1 1 d . . . . .
H27 H 0.1576 0.1557 0.5654 0.089 Uiso 1 1 calc R . . . .
C28 C 0.1934(13) 0.2729(13) 0.6819(7) 0.160(11) Uani 1 1 d . . . . .
H28A H 0.2280 0.2991 0.6755 0.240 Uiso 1 1 calc GR . . . .
H28B H 0.2055 0.2318 0.7056 0.240 Uiso 1 1 calc GR . . . .
H28C H 0.1567 0.2937 0.6987 0.240 Uiso 1 1 calc GR . . . .
C29 C 0.2056(5) 0.4788(5) 0.3793(5) 0.051(3) Uani 1 1 d . . . . .
C30 C 0.2295(7) 0.4253(6) 0.4176(5) 0.066(3) Uani 1 1 d . . . . .
H30 H 0.2346 0.3852 0.4096 0.079 Uiso 1 1 calc R . . . .
C31 C 0.2457(8) 0.4303(7) 0.4668(5) 0.072(4) Uani 1 1 d . . . . .
H31 H 0.2617 0.3933 0.4912 0.087 Uiso 1 1 calc R . . . .
C32 C 0.2391(8) 0.4885(7) 0.4819(5) 0.071(4) Uani 1 1 d . . . . .
C33 C 0.2154(7) 0.5423(6) 0.4443(5) 0.063(3) Uani 1 1 d . . . . .
H33 H 0.2101 0.5820 0.4531 0.076 Uiso 1 1 calc R . . . .
C34 C 0.1992(6) 0.5383(5) 0.3933(5) 0.053(3) Uani 1 1 d . . . . .
H34 H 0.1842 0.5754 0.3685 0.064 Uiso 1 1 calc R . . . .
C35 C 0.2535(10) 0.4957(10) 0.5372(6) 0.112(7) Uani 1 1 d . . . . .
H35A H 0.2987 0.4943 0.5380 0.168 Uiso 1 1 calc GR . . . .
H35B H 0.2376 0.4613 0.5656 0.168 Uiso 1 1 calc GR . . . .
H35C H 0.2333 0.5362 0.5429 0.168 Uiso 1 1 calc GR . . . .
C36 C 0.0866(5) 0.5137(5) 0.2228(5) 0.050(3) Uani 1 1 d . . . . .
C37 C 0.0279(6) 0.4899(6) 0.2408(5) 0.062(3) Uani 1 1 d . . . . .
H37 H 0.0235 0.4588 0.2736 0.074 Uiso 1 1 calc R . . . .
C38 C -0.0238(7) 0.5121(8) 0.2105(6) 0.075(4) Uani 1 1 d . . . . .
H38 H -0.0626 0.4964 0.2243 0.090 Uiso 1 1 calc R . . . .
C39 C -0.0205(7) 0.5562(7) 0.1612(6) 0.072(4) Uani 1 1 d . . . . .
C40 C 0.0389(7) 0.5782(7) 0.1426(6) 0.076(4) Uani 1 1 d . . . . .
H40 H 0.0433 0.6076 0.1089 0.091 Uiso 1 1 calc R . . . .
C41 C 0.0918(6) 0.5577(7) 0.1725(5) 0.068(3) Uani 1 1 d . . . . .
H41 H 0.1306 0.5736 0.1588 0.081 Uiso 1 1 calc R . . . .
C42 C -0.0786(7) 0.5813(9) 0.1282(7) 0.093(5) Uani 1 1 d . . . . .
H42A H -0.1038 0.6147 0.1424 0.139 Uiso 1 1 calc GR . . . .
H42B H -0.1039 0.5467 0.1310 0.139 Uiso 1 1 calc GR . . . .
H42C H -0.0645 0.5983 0.0905 0.139 Uiso 1 1 calc GR . . . .
C43 C 0.3356(5) 0.4859(5) 0.1663(4) 0.045(2) Uani 1 1 d . . . . .
C44 C 0.3762(5) 0.5185(5) 0.1184(5) 0.047(2) Uani 1 1 d . . . . .
C45 C 0.4117(6) 0.5686(5) 0.1190(5) 0.058(3) Uani 1 1 d . . . . .
H45 H 0.4109 0.5813 0.1515 0.070 Uiso 1 1 calc R . . . .
C46 C 0.4482(6) 0.6003(6) 0.0730(5) 0.059(3) Uani 1 1 d . . . . .
H46 H 0.4719 0.6325 0.0756 0.070 Uiso 1 1 calc R . . . .
C47 C 0.4494(6) 0.5841(6) 0.0241(6) 0.069(4) Uani 1 1 d . . . . .
H47 H 0.4726 0.6063 -0.0067 0.083 Uiso 1 1 calc R . . . .
C48 C 0.4162(5) 0.5352(5) 0.0206(5) 0.053(3) Uani 1 1 d . . . . .
C49 C 0.3802(5) 0.5039(5) 0.0690(5) 0.049(3) Uani 1 1 d . . . . .
C50 C 0.3623(5) 0.4581(5) 0.0042(4) 0.046(2) Uani 1 1 d . . . . .
C51 C 0.4032(6) 0.5040(5) -0.0215(5) 0.054(3) Uani 1 1 d . . . . .
C52 C 0.4233(6) 0.5103(6) -0.0767(5) 0.065(3) Uani 1 1 d . . . . .
H52 H 0.4511 0.5404 -0.0948 0.078 Uiso 1 1 calc R . . . .
C53 C 0.4012(7) 0.4714(7) -0.1037(5) 0.070(4) Uani 1 1 d . . . . .
H53 H 0.4144 0.4756 -0.1407 0.084 Uiso 1 1 calc R . . . .
C54 C 0.3590(6) 0.4252(6) -0.0776(5) 0.059(3) Uani 1 1 d . . . . .
H54 H 0.3451 0.3993 -0.0971 0.071 Uiso 1 1 calc R . . . .
C55 C 0.3385(5) 0.4188(5) -0.0223(4) 0.048(3) Uani 1 1 d . . . . .
C56 C 0.2885(5) 0.3768(5) 0.0083(4) 0.045(2) Uani 1 1 d . . . . .
C57 C 0.2658(6) 0.5828(5) 0.1738(5) 0.050(3) Uani 1 1 d . . . . .
C58 C 0.2458(7) 0.6187(6) 0.2114(6) 0.064(3) Uani 1 1 d . . . . .
H58 H 0.2508 0.6002 0.2482 0.077 Uiso 1 1 calc R . . . .
C59 C 0.2190(9) 0.6802(7) 0.1964(8) 0.091(5) Uani 1 1 d . . . . .
H59 H 0.2048 0.7026 0.2231 0.109 Uiso 1 1 calc R . . . .
C60 C 0.2123(9) 0.7110(6) 0.1405(8) 0.088(5) Uani 1 1 d . . . . .
C61 C 0.2307(8) 0.6755(6) 0.1032(7) 0.080(4) Uani 1 1 d . . . . .
H61 H 0.2250 0.6940 0.0665 0.096 Uiso 1 1 calc R . . . .
C62 C 0.2580(6) 0.6114(5) 0.1185(5) 0.057(3) Uani 1 1 d . . . . .
H62 H 0.2709 0.5882 0.0922 0.069 Uiso 1 1 calc R . . . .
C63 C 0.1828(14) 0.7803(8) 0.1240(10) 0.155(11) Uani 1 1 d . . . . .
H63A H 0.2089 0.8039 0.0941 0.233 Uiso 1 1 calc GR . . . .
H63B H 0.1798 0.7994 0.1546 0.233 Uiso 1 1 calc GR . . . .
H63C H 0.1410 0.7812 0.1129 0.233 Uiso 1 1 calc GR . . . .
C64 C 0.3905(6) 0.3786(5) 0.1747(4) 0.049(3) Uani 1 1 d . . . . .
C65 C 0.3766(6) 0.3172(5) 0.1732(5) 0.056(3) Uani 1 1 d . . . . .
H65 H 0.3344 0.3086 0.1767 0.067 Uiso 1 1 calc R . . . .
C66 C 0.4244(7) 0.2701(6) 0.1666(6) 0.068(4) Uani 1 1 d . . . . .
H66 H 0.4131 0.2303 0.1653 0.082 Uiso 1 1 calc R . . . .
C67 C 0.4878(6) 0.2781(6) 0.1617(5) 0.062(3) Uani 1 1 d . . . . .
C68 C 0.5015(6) 0.3387(6) 0.1626(5) 0.066(3) Uani 1 1 d . . . . .
H68 H 0.5439 0.3467 0.1588 0.079 Uiso 1 1 calc R . . . .
C69 C 0.4553(6) 0.3877(6) 0.1688(5) 0.059(3) Uani 1 1 d . . . . .
H69 H 0.4672 0.4275 0.1690 0.071 Uiso 1 1 calc R . . . .
C70 C 0.5399(7) 0.2252(7) 0.1568(7) 0.080(4) Uani 1 1 d . . . . .
H70A H 0.5804 0.2395 0.1585 0.120 Uiso 1 1 calc GR . . . .
H70B H 0.5394 0.2143 0.1225 0.120 Uiso 1 1 calc GR . . . .
H70C H 0.5333 0.1881 0.1863 0.120 Uiso 1 1 calc GR . . . .
C71 C 0.2119(5) 0.4690(5) 0.0038(5) 0.048(3) Uani 1 1 d . . . . .
C72 C 0.1908(6) 0.5051(5) 0.0413(5) 0.053(3) Uani 1 1 d . . . . .
H72 H 0.1921 0.4857 0.0784 0.063 Uiso 1 1 calc R . . . .
C73 C 0.1681(7) 0.5683(6) 0.0257(6) 0.067(3) Uani 1 1 d . . . . .
H73 H 0.1540 0.5911 0.0521 0.080 Uiso 1 1 calc R . . . .
C74 C 0.1656(6) 0.5999(6) -0.0310(6) 0.067(4) Uani 1 1 d . . . . .
C75 C 0.1847(7) 0.5621(7) -0.0682(6) 0.071(4) Uani 1 1 d . . . . .
H75 H 0.1824 0.5804 -0.1054 0.085 Uiso 1 1 calc R . . . .
C76 C 0.2069(6) 0.4985(6) -0.0512(5) 0.058(3) Uani 1 1 d . . . . .
H76 H 0.2189 0.4745 -0.0770 0.069 Uiso 1 1 calc R . . . .
C77 C 0.1428(7) 0.6713(6) -0.0501(7) 0.083(5) Uani 1 1 d . . . . .
H77A H 0.1773 0.6964 -0.0514 0.125 Uiso 1 1 calc GR . . . .
H77B H 0.1085 0.6827 -0.0249 0.125 Uiso 1 1 calc GR . . . .
H77C H 0.1281 0.6798 -0.0858 0.125 Uiso 1 1 calc GR . . . .
C78 C 0.3602(5) 0.2785(5) 0.0149(4) 0.047(3) Uani 1 1 d . . . . .
C79 C 0.3637(6) 0.2275(6) -0.0078(6) 0.065(3) Uani 1 1 d . . . . .
H79 H 0.3268 0.2160 -0.0174 0.078 Uiso 1 1 calc R . . . .
C80 C 0.4205(7) 0.1931(8) -0.0166(7) 0.084(5) Uani 1 1 d . . . . .
H80 H 0.4212 0.1577 -0.0314 0.101 Uiso 1 1 calc R . . . .
C81 C 0.4765(7) 0.2084(8) -0.0047(6) 0.080(4) Uani 1 1 d . . . . .
C82 C 0.4745(7) 0.2579(7) 0.0190(6) 0.073(4) Uani 1 1 d . . . . .
H82 H 0.5123 0.2687 0.0277 0.087 Uiso 1 1 calc R . . . .
C83 C 0.4156(5) 0.2943(6) 0.0310(5) 0.060(3) Uani 1 1 d . . . . .
H83 H 0.4143 0.3272 0.0488 0.072 Uiso 1 1 calc R . . . .
C84 C 0.5412(8) 0.1708(9) -0.0158(8) 0.109(6) Uani 1 1 d . . . . .
H84A H 0.5637 0.1948 -0.0480 0.164 Uiso 1 1 calc GR . . . .
H84B H 0.5344 0.1299 -0.0214 0.164 Uiso 1 1 calc GR . . . .
H84C H 0.5658 0.1641 0.0149 0.164 Uiso 1 1 calc GR . . . .
C85 C 0.1169(5) 0.2265(5) 0.0510(4) 0.045(2) Uani 1 1 d . . . . .
C86 C 0.0798(5) 0.1815(5) 0.0341(4) 0.046(2) Uani 1 1 d . . . . .
C87 C 0.0389(6) 0.2001(6) -0.0086(5) 0.056(3) Uani 1 1 d . . . . .
H87 H 0.0378 0.2415 -0.0310 0.067 Uiso 1 1 calc R . . . .
C88 C 0.0008(6) 0.1578(6) -0.0173(5) 0.062(3) Uani 1 1 d . . . . .
H88 H -0.0267 0.1725 -0.0448 0.075 Uiso 1 1 calc R . . . .
C89 C 0.0009(6) 0.0954(6) 0.0121(5) 0.056(3) Uani 1 1 d . . . . .
H89 H -0.0262 0.0684 0.0053 0.068 Uiso 1 1 calc R . . . .
C90 C 0.0433(6) 0.0736(6) 0.0529(5) 0.053(3) Uani 1 1 d . . . . .
C91 C 0.0811(5) 0.1181(5) 0.0629(4) 0.047(2) Uani 1 1 d . . . . .
C92 C 0.1077(5) 0.0264(5) 0.1209(4) 0.044(2) Uani 1 1 d . . . . .
C93 C 0.0610(5) 0.0139(5) 0.0919(4) 0.047(2) Uani 1 1 d . . . . .
C94 C 0.0406(6) -0.0475(6) 0.1063(5) 0.058(3) Uani 1 1 d . . . . .
H94 H 0.0089 -0.0574 0.0884 0.070 Uiso 1 1 calc R . . . .
C95 C 0.0691(6) -0.0935(6) 0.1483(5) 0.063(3) Uani 1 1 d . . . . .
H95 H 0.0565 -0.1348 0.1579 0.075 Uiso 1 1 calc R . . . .
C96 C 0.1155(5) -0.0795(5) 0.1762(5) 0.051(3) Uani 1 1 d . . . . .
H96 H 0.1327 -0.1111 0.2046 0.061 Uiso 1 1 calc R . . . .
C97 C 0.1368(5) -0.0183(5) 0.1622(4) 0.045(2) Uani 1 1 d . . . . .
C98 C 0.1866(5) 0.0002(5) 0.1902(4) 0.045(2) Uani 1 1 d . . . . .
C99 C 0.1889(5) 0.2480(6) -0.0323(4) 0.051(3) Uani 1 1 d . . . . .
C100 C 0.2061(6) 0.3007(7) -0.0743(5) 0.062(3) Uani 1 1 d . . . . .
H100 H 0.1960 0.3422 -0.0695 0.074 Uiso 1 1 calc R . . . .
C101 C 0.2379(7) 0.2914(8) -0.1224(5) 0.080(4) Uani 1 1 d . . . . .
H101 H 0.2507 0.3269 -0.1490 0.095 Uiso 1 1 calc R . . . .
C102 C 0.2516(7) 0.2306(9) -0.1328(6) 0.079(4) Uani 1 1 d . . . . .
C103 C 0.2329(7) 0.1765(8) -0.0916(6) 0.076(4) Uani 1 1 d . . . . .
H103 H 0.2401 0.1354 -0.0977 0.091 Uiso 1 1 calc R . . . .
C104 C 0.2032(7) 0.1865(7) -0.0418(5) 0.066(3) Uani 1 1 d . . . . .
H104 H 0.1927 0.1510 -0.0140 0.079 Uiso 1 1 calc R . . . .
C105 C 0.2837(10) 0.2218(12) -0.1872(7) 0.132(8) Uani 1 1 d . . . . .
H10A H 0.2537 0.2350 -0.2143 0.198 Uiso 1 1 calc GR . . . .
H10B H 0.2991 0.1773 -0.1839 0.198 Uiso 1 1 calc GR . . . .
H10C H 0.3188 0.2475 -0.1979 0.198 Uiso 1 1 calc GR . . . .
C106 C 0.0569(5) 0.2184(5) 0.1394(4) 0.046(2) Uani 1 1 d . . . . .
C107 C -0.0064(5) 0.2209(6) 0.1278(5) 0.054(3) Uani 1 1 d . . . . .
H107 H -0.0161 0.2328 0.0916 0.064 Uiso 1 1 calc R . . . .
C108 C -0.0554(7) 0.2061(6) 0.1693(6) 0.065(3) Uani 1 1 d . . . . .
H108 H -0.0968 0.2077 0.1602 0.079 Uiso 1 1 calc R . . . .
C109 C -0.0427(7) 0.1888(6) 0.2244(6) 0.068(4) Uani 1 1 d . . . . .
C110 C 0.0201(8) 0.1873(7) 0.2356(6) 0.076(4) Uani 1 1 d . . . . .
H110 H 0.0299 0.1756 0.2718 0.091 Uiso 1 1 calc R . . . .
C111 C 0.0674(7) 0.2025(6) 0.1950(5) 0.064(3) Uani 1 1 d . . . . .
H111 H 0.1084 0.2024 0.2045 0.077 Uiso 1 1 calc R . . . .
C112 C -0.0967(9) 0.1748(8) 0.2692(6) 0.094(5) Uani 1 1 d . . . . .
H11A H -0.0812 0.1428 0.2999 0.141 Uiso 1 1 calc GR . . . .
H11B H -0.1303 0.1592 0.2556 0.141 Uiso 1 1 calc GR . . . .
H11C H -0.1128 0.2135 0.2804 0.141 Uiso 1 1 calc GR . . . .
C113 C 0.1179(5) -0.0076(5) 0.2732(4) 0.047(2) Uani 1 1 d . . . . .
C114 C 0.0608(6) 0.0256(7) 0.2574(5) 0.062(3) Uani 1 1 d . . . . .
H114 H 0.0599 0.0589 0.2258 0.074 Uiso 1 1 calc R . . . .
C115 C 0.0038(6) 0.0093(7) 0.2889(5) 0.068(4) Uani 1 1 d . . . . .
H115 H -0.0347 0.0316 0.2776 0.082 Uiso 1 1 calc R . . . .
C116 C 0.0040(7) -0.0389(8) 0.3360(5) 0.071(4) Uani 1 1 d . . . . .
C117 C 0.0619(8) -0.0694(7) 0.3530(6) 0.077(4) Uani 1 1 d . . . . .
H117 H 0.0631 -0.1013 0.3855 0.093 Uiso 1 1 calc R . . . .
C118 C 0.1177(6) -0.0529(7) 0.3225(5) 0.066(3) Uani 1 1 d . . . . .
H118 H 0.1563 -0.0729 0.3353 0.079 Uiso 1 1 calc R . . . .
C119 C -0.0579(9) -0.0577(10) 0.3707(7) 0.110(6) Uani 1 1 d . . . . .
H11D H -0.0935 -0.0399 0.3497 0.165 Uiso 1 1 calc GR . . . .
H11E H -0.0619 -0.0414 0.4029 0.165 Uiso 1 1 calc GR . . . .
H11F H -0.0568 -0.1037 0.3812 0.165 Uiso 1 1 calc GR . . . .
C120 C 0.2640(5) 0.0068(5) 0.1119(4) 0.048(2) Uani 1 1 d . . . . .
C121 C 0.2748(6) -0.0531(6) 0.1016(5) 0.059(3) Uani 1 1 d . . . . .
H121 H 0.2644 -0.0887 0.1292 0.071 Uiso 1 1 calc R . . . .
C122 C 0.3012(7) -0.0619(7) 0.0499(6) 0.073(4) Uani 1 1 d . . . . .
H122 H 0.3059 -0.1026 0.0431 0.088 Uiso 1 1 calc R . . . .
C123 C 0.3201(7) -0.0093(8) 0.0091(5) 0.074(4) Uani 1 1 d . . . . .
C124 C 0.3102(7) 0.0514(7) 0.0197(5) 0.071(4) Uani 1 1 d . . . . .
H124 H 0.3222 0.0871 -0.0071 0.085 Uiso 1 1 calc R . . . .
C125 C 0.2825(6) 0.0589(6) 0.0703(5) 0.057(3) Uani 1 1 d . . . . .
H125 H 0.2759 0.0999 0.0767 0.068 Uiso 1 1 calc R . . . .
C126 C 0.3465(9) -0.0198(9) -0.0457(6) 0.108(6) Uani 1 1 d . . . . .
H12A H 0.3205 0.0061 -0.0733 0.162 Uiso 1 1 calc GR . . . .
H12B H 0.3467 -0.0644 -0.0454 0.162 Uiso 1 1 calc GR . . . .
H12C H 0.3892 -0.0080 -0.0536 0.162 Uiso 1 1 calc GR . . . .
C127 C 0.3575(5) -0.0134(5) 0.3152(4) 0.043(2) Uani 1 1 d . . . . .
C128 C 0.3959(5) -0.0508(5) 0.3624(4) 0.045(2) Uani 1 1 d . . . . .
C129 C 0.4390(6) -0.1044(6) 0.3581(5) 0.054(3) Uani 1 1 d . . . . .
H129 H 0.4411 -0.1206 0.3273 0.065 Uiso 1 1 calc R . . . .
C130 C 0.4790(6) -0.1343(6) 0.3996(5) 0.060(3) Uani 1 1 d . . . . .
H130 H 0.5086 -0.1687 0.3951 0.072 Uiso 1 1 calc R . . . .
C131 C 0.4748(6) -0.1130(6) 0.4472(5) 0.060(3) Uani 1 1 d . . . . .
H131 H 0.5007 -0.1335 0.4749 0.072 Uiso 1 1 calc R . . . .
C132 C 0.4315(5) -0.0607(5) 0.4530(4) 0.049(3) Uani 1 1 d . . . . .
C133 C 0.3928(5) -0.0321(5) 0.4096(4) 0.045(2) Uani 1 1 d . . . . .
C134 C 0.3629(5) 0.0211(5) 0.4733(4) 0.047(2) Uani 1 1 d . . . . .
C135 C 0.4118(5) -0.0247(5) 0.4940(4) 0.049(3) Uani 1 1 d . . . . .
C136 C 0.4308(6) -0.0265(6) 0.5452(5) 0.061(3) Uani 1 1 d . . . . .
H136 H 0.4644 -0.0554 0.5597 0.073 Uiso 1 1 calc R . . . .
C137 C 0.3975(6) 0.0166(6) 0.5736(5) 0.061(3) Uani 1 1 d . . . . .
H137 H 0.4077 0.0145 0.6087 0.073 Uiso 1 1 calc R . . . .
C138 C 0.3502(7) 0.0622(6) 0.5518(5) 0.060(3) Uani 1 1 d . . . . .
H138 H 0.3317 0.0921 0.5712 0.072 Uiso 1 1 calc R . . . .
C139 C 0.3290(5) 0.0647(5) 0.5002(4) 0.047(2) Uani 1 1 d . . . . .
C140 C 0.2756(5) 0.1097(5) 0.4747(4) 0.046(2) Uani 1 1 d . . . . .
C141 C 0.2959(6) -0.1009(5) 0.3115(5) 0.053(3) Uani 1 1 d . . . . .
C142 C 0.2830(7) -0.1315(6) 0.2741(6) 0.067(3) Uani 1 1 d . . . . .
H142 H 0.2930 -0.1136 0.2371 0.080 Uiso 1 1 calc R . . . .
C143 C 0.2551(9) -0.1892(8) 0.2898(8) 0.099(6) Uani 1 1 d . . . . .
H143 H 0.2458 -0.2088 0.2634 0.119 Uiso 1 1 calc R . . . .
C144 C 0.2414(9) -0.2174(7) 0.3453(7) 0.089(5) Uani 1 1 d . . . . .
C145 C 0.2543(8) -0.1856(7) 0.3825(6) 0.078(4) Uani 1 1 d . . . . .
H145 H 0.2436 -0.2027 0.4195 0.094 Uiso 1 1 calc R . . . .
C146 C 0.2826(6) -0.1292(6) 0.3668(5) 0.062(3) Uani 1 1 d . . . . .
H146 H 0.2928 -0.1100 0.3931 0.075 Uiso 1 1 calc R . . . .
C147 C 0.2098(11) -0.2791(8) 0.3616(9) 0.122(8) Uani 1 1 d . . . . .
H14A H 0.2332 -0.3102 0.3885 0.184 Uiso 1 1 calc GR . . . .
H14B H 0.2093 -0.2957 0.3299 0.184 Uiso 1 1 calc GR . . . .
H14C H 0.1669 -0.2707 0.3767 0.184 Uiso 1 1 calc GR . . . .
C148 C 0.4093(5) 0.0839(5) 0.3016(5) 0.049(3) Uani 1 1 d . . . . .
C149 C 0.3927(7) 0.1505(6) 0.2996(5) 0.062(3) Uani 1 1 d . . . . .
H149 H 0.3503 0.1677 0.2977 0.075 Uiso 1 1 calc R . . . .
C150 C 0.4378(8) 0.1888(7) 0.3005(6) 0.077(4) Uani 1 1 d . . . . .
H150 H 0.4257 0.2325 0.2970 0.092 Uiso 1 1 calc R . . . .
C151 C 0.5013(8) 0.1662(8) 0.3062(5) 0.077(4) Uani 1 1 d . . . . .
C152 C 0.5168(7) 0.1031(8) 0.3091(6) 0.075(4) Uani 1 1 d . . . . .
H152 H 0.5590 0.0866 0.3132 0.090 Uiso 1 1 calc R . . . .
C153 C 0.4743(6) 0.0614(7) 0.3064(6) 0.066(3) Uani 1 1 d . . . . .
H153 H 0.4883 0.0185 0.3076 0.079 Uiso 1 1 calc R . . . .
C154 C 0.5498(10) 0.2114(10) 0.3074(8) 0.118(7) Uani 1 1 d . . . . .
H15A H 0.5507 0.2446 0.2741 0.177 Uiso 1 1 calc GR . . . .
H15B H 0.5912 0.1877 0.3110 0.177 Uiso 1 1 calc GR . . . .
H15C H 0.5382 0.2304 0.3380 0.177 Uiso 1 1 calc GR . . . .
C155 C 0.2108(5) 0.0229(5) 0.4853(5) 0.047(2) Uani 1 1 d . . . . .
C156 C 0.1948(6) -0.0104(5) 0.4502(5) 0.057(3) Uani 1 1 d . . . . .
H156 H 0.1967 0.0092 0.4129 0.068 Uiso 1 1 calc R . . . .
C157 C 0.1756(6) -0.0730(6) 0.4682(6) 0.065(3) Uani 1 1 d . . . . .
H157 H 0.1636 -0.0931 0.4431 0.078 Uiso 1 1 calc R . . . .
C158 C 0.1747(6) -0.1045(6) 0.5227(6) 0.069(4) Uani 1 1 d . . . . .
C159 C 0.1892(7) -0.0700(7) 0.5588(6) 0.079(4) Uani 1 1 d . . . . .
H159 H 0.1867 -0.0893 0.5961 0.095 Uiso 1 1 calc R . . . .
C160 C 0.2071(7) -0.0082(6) 0.5407(5) 0.061(3) Uani 1 1 d . . . . .
H160 H 0.2167 0.0129 0.5660 0.073 Uiso 1 1 calc R . . . .
C161 C 0.1580(9) -0.1724(7) 0.5415(7) 0.097(5) Uani 1 1 d . . . . .
H16A H 0.1341 -0.1814 0.5150 0.145 Uiso 1 1 calc GR . . . .
H16B H 0.1327 -0.1778 0.5760 0.145 Uiso 1 1 calc GR . . . .
H16C H 0.1963 -0.2014 0.5455 0.145 Uiso 1 1 calc GR . . . .
C162 C 0.3306(6) 0.2036(5) 0.4616(5) 0.053(3) Uani 1 1 d . . . . .
C163 C 0.3249(7) 0.2527(6) 0.4894(6) 0.071(4) Uani 1 1 d . . . . .
H163 H 0.2857 0.2652 0.5061 0.086 Uiso 1 1 calc R . . . .
C164 C 0.3770(8) 0.2818(7) 0.4918(7) 0.081(4) Uani 1 1 d . . . . .
H164 H 0.3720 0.3141 0.5106 0.097 Uiso 1 1 calc R . . . .
C165 C 0.4364(7) 0.2663(7) 0.4682(6) 0.073(4) Uani 1 1 d . . . . .
C166 C 0.4423(6) 0.2194(7) 0.4393(6) 0.068(4) Uani 1 1 d . . . . .
H166 H 0.4816 0.2090 0.4216 0.082 Uiso 1 1 calc R . . . .
C167 C 0.3897(6) 0.1868(6) 0.4358(5) 0.057(3) Uani 1 1 d . . . . .
H167 H 0.3946 0.1548 0.4167 0.068 Uiso 1 1 calc R . . . .
C168 C 0.4957(9) 0.2984(8) 0.4726(8) 0.108(7) Uani 1 1 d . . . . .
H16D H 0.5120 0.2793 0.5075 0.162 Uiso 1 1 calc GR . . . .
H16E H 0.4841 0.3436 0.4692 0.162 Uiso 1 1 calc GR . . . .
H16F H 0.5277 0.2922 0.4439 0.162 Uiso 1 1 calc GR . . . .
C169 C 0.0612(7) 0.1025(8) 0.4774(5) 0.075(4) Uani 1 1 d . . . . .
H16G H 0.0721 0.0580 0.4961 0.090 Uiso 0.6667 1 calc R . P A 1
H16H H 0.0733 0.1299 0.4985 0.090 Uiso 0.6667 1 calc R . P A 1
H16I H 0.0926 0.0916 0.5040 0.090 Uiso 0.3333 1 calc R . P B 2
H16J H 0.0347 0.1408 0.4828 0.090 Uiso 0.3333 1 calc R . P B 2
C172 C 0.0516(8) 0.1012(8) 0.3878(6) 0.080(4) Uani 1 1 d . . . . .
H17A H 0.0531 0.1326 0.3528 0.096 Uiso 0.6667 1 calc R . P C 1
H17B H 0.0657 0.0591 0.3813 0.096 Uiso 0.6667 1 calc R . P C 1
H17C H 0.0752 0.0819 0.3599 0.096 Uiso 0.3333 1 calc R . P D 2
H17D H 0.0244 0.1389 0.3707 0.096 Uiso 0.3333 1 calc R . P D 2
C173 C 0.3610(8) 0.4740(8) 0.3147(7) 0.084(4) Uani 1 1 d . U . . .
H17E H 0.3480 0.4818 0.3506 0.101 Uiso 0.6667 1 calc R . P E 1
H17F H 0.3440 0.5108 0.2876 0.101 Uiso 0.6667 1 calc R . P E 1
H17G H 0.3308 0.5014 0.3328 0.101 Uiso 0.3333 1 calc R . P F 2
H17H H 0.3781 0.4987 0.2797 0.101 Uiso 0.3333 1 calc R . P F 2
C176 C 0.3828(8) 0.3618(8) 0.3267(8) 0.096(5) Uani 1 1 d . U . . .
H17K H 0.3708 0.3406 0.3645 0.116 Uiso 0.3333 1 calc R . P G 2
H17L H 0.3794 0.3316 0.3049 0.116 Uiso 0.3333 1 calc R . P G 2
H17I H 0.3928 0.3380 0.2986 0.116 Uiso 0.6667 1 calc R . P H 1
H17J H 0.3688 0.3328 0.3608 0.116 Uiso 0.6667 1 calc R . P H 1
C177 C 0.0505(7) 0.3987(8) 0.1157(6) 0.080(4) Uani 1 1 d . . . . .
H17M H 0.0586 0.4356 0.1280 0.096 Uiso 1 1 calc R . . . .
H17N H 0.0484 0.3621 0.1470 0.096 Uiso 1 1 calc R . . . .
C178 C -0.0109(8) 0.4124(11) 0.0891(8) 0.118(7) Uani 1 1 d . . . . .
H17O H -0.0278 0.4572 0.0849 0.141 Uiso 1 1 calc R . . . .
H17P H -0.0425 0.3853 0.1105 0.141 Uiso 1 1 calc R . . . .
C179 C 0.0076(8) 0.3968(10) 0.0325(7) 0.101(6) Uani 1 1 d . . . . .
H17Q H -0.0012 0.3536 0.0335 0.122 Uiso 1 1 calc R . . . .
H17R H -0.0155 0.4271 0.0043 0.122 Uiso 1 1 calc R . . . .
C180 C 0.0743(7) 0.4026(8) 0.0231(6) 0.076(4) Uani 1 1 d . . . . .
H18A H 0.0818 0.4465 0.0044 0.091 Uiso 1 1 calc R . . . .
H18B H 0.0947 0.3743 0.0005 0.091 Uiso 1 1 calc R . . . .
C181 C 0.4185(8) 0.1006(8) 0.1424(9) 0.101(6) Uani 1 1 d . U . . .
H18E H 0.4430 0.1123 0.1676 0.121 Uiso 0.5 1 calc R . P I 2
H18F H 0.3954 0.1391 0.1218 0.121 Uiso 0.5 1 calc R . P I 2
H18C H 0.4247 0.1291 0.1649 0.121 Uiso 0.5 1 calc R . P J 1
H18D H 0.4019 0.1262 0.1087 0.121 Uiso 0.5 1 calc R . P J 1
C184 C 0.4085(8) -0.0085(8) 0.1701(7) 0.091(5) Uani 1 1 d . . . . .
H18G H 0.4264 -0.0282 0.2046 0.110 Uiso 1 1 calc R . . . .
H18H H 0.3790 -0.0361 0.1640 0.110 Uiso 1 1 calc R . . . .
C253 C 0.4582(11) 0.0011(10) 0.1260(9) 0.128(8) Uani 1 1 d . U . . .
H25C H 0.4985 -0.0190 0.1399 0.154 Uiso 0.5 1 calc R . P K 2
H25D H 0.4496 -0.0198 0.0984 0.154 Uiso 0.5 1 calc R . P K 2
H25A H 0.4421 0.0053 0.0909 0.154 Uiso 0.5 1 calc R . P L 1
H25B H 0.4927 -0.0334 0.1316 0.154 Uiso 0.5 1 calc R . P L 1
C248 C 0.0230(17) 0.052(2) 0.4868(15) 0.060(9) Uani 0.3333 1 d . . P M 2
H24A H -0.0164 0.0606 0.5084 0.072 Uiso 0.3333 1 calc R . P M 2
H24B H 0.0452 0.0117 0.5056 0.072 Uiso 0.3333 1 calc R . P M 2
C249 C 0.011(3) 0.049(3) 0.4335(17) 0.084(18) Uani 0.3333 1 d . . P M 2
H24C H -0.0343 0.0598 0.4291 0.101 Uiso 0.3333 1 calc R . P M 2
H24D H 0.0234 0.0064 0.4284 0.101 Uiso 0.3333 1 calc R . P M 2
C250 C 0.415(3) 0.435(3) 0.352(3) 0.103(14) Uani 0.3333 1 d . U P N 2
H25E H 0.3974 0.4197 0.3899 0.124 Uiso 0.3333 1 calc R . P N 2
H25F H 0.4486 0.4617 0.3519 0.124 Uiso 0.3333 1 calc R . P N 2
C251 C 0.444(3) 0.371(3) 0.323(3) 0.080(11) Uani 0.3333 1 d . U P N 2
H25G H 0.4635 0.3834 0.2861 0.096 Uiso 0.3333 1 calc R . P N 2
H25H H 0.4697 0.3367 0.3460 0.096 Uiso 0.3333 1 calc R . P N 2
C252 C 0.463(3) 0.064(3) 0.103(3) 0.15(3) Uani 0.5 1 d . U P O 2
H25I H 0.4489 0.0760 0.0662 0.177 Uiso 0.5 1 calc R . P O 2
H25J H 0.5070 0.0736 0.1004 0.177 Uiso 0.5 1 calc R . P O 2
C261 C 0.709(4) 0.211(3) 0.340(3) 0.29(5) Uiso 0.5 1 d D U P P 2
H26A H 0.6936 0.1700 0.3562 0.438 Uiso 0.5 1 calc R . P P 2
H26B H 0.6843 0.2342 0.3109 0.438 Uiso 0.5 1 calc R . P P 2
H26C H 0.7529 0.2049 0.3266 0.438 Uiso 0.5 1 calc R . P P 2
C262 C 0.704(2) 0.248(2) 0.3818(18) 0.16(3) Uiso 0.5 1 d D U P P 2
C263 C 0.676(2) 0.219(2) 0.4354(17) 0.139(17) Uiso 0.5 1 d D U P P 2
H263 H 0.6610 0.1785 0.4436 0.167 Uiso 0.5 1 calc R . P P 2
C264 C 0.672(4) 0.255(3) 0.475(2) 0.19(3) Uiso 0.5 1 d D U P P 2
H264 H 0.6562 0.2370 0.5107 0.232 Uiso 0.5 1 calc R . P P 2
C265 C 0.691(3) 0.318(3) 0.464(2) 0.17(2) Uiso 0.5 1 d D U P P 2
H265 H 0.6841 0.3416 0.4905 0.204 Uiso 0.5 1 calc R . P P 2
C266 C 0.721(3) 0.344(2) 0.413(2) 0.20(3) Uiso 0.5 1 d D U P P 2
H266 H 0.7402 0.3818 0.4052 0.239 Uiso 0.5 1 calc R . P P 2
C267 C 0.722(3) 0.309(2) 0.372(2) 0.17(2) Uiso 0.5 1 d D U P P 2
H267 H 0.7361 0.3292 0.3361 0.208 Uiso 0.5 1 calc R . P P 2
C275 C 0.577(2) 0.714(3) 0.158(2) 0.13(2) Uiso 0.3333 1 d D U P Q 2
H27A H 0.5852 0.6861 0.1933 0.190 Uiso 0.3333 1 calc GR . P Q 2
H27B H 0.6029 0.7485 0.1497 0.190 Uiso 0.3333 1 calc GR . P Q 2
H27C H 0.5862 0.6894 0.1307 0.190 Uiso 0.3333 1 calc GR . P Q 2
C276 C 0.508(2) 0.740(2) 0.1593(14) 0.088(14) Uiso 0.3333 1 d D U P Q 2
C277 C 0.486(3) 0.805(2) 0.158(2) 0.16(3) Uiso 0.3333 1 d D U P Q 2
H277 H 0.5155 0.8340 0.1555 0.195 Uiso 0.3333 1 calc R . P Q 2
C278 C 0.421(3) 0.825(3) 0.160(3) 0.19(3) Uiso 0.3333 1 d D U P Q 2
H278 H 0.4074 0.8673 0.1594 0.228 Uiso 0.3333 1 calc R . P Q 2
C279 C 0.375(3) 0.783(2) 0.162(2) 0.12(2) Uiso 0.3333 1 d D U P Q 2
H279 H 0.3319 0.7977 0.1620 0.142 Uiso 0.3333 1 calc R . P Q 2
C280 C 0.396(2) 0.719(2) 0.163(2) 0.096(16) Uiso 0.3333 1 d D U P Q 2
H280 H 0.3667 0.6892 0.1652 0.115 Uiso 0.3333 1 calc R . P Q 2
C281 C 0.4607(18) 0.699(2) 0.163(2) 0.096(15) Uiso 0.3333 1 d D U P Q 2
H281 H 0.4739 0.6563 0.1642 0.115 Uiso 0.3333 1 calc R . P Q 2
C185 C 0.0309(19) -0.2052(17) 0.2919(15) 0.26(2) Uiso 1 1 d D U . . .
H18K H 0.0397 -0.1611 0.2807 0.396 Uiso 1 1 calc GR . . . .
H18L H 0.0701 -0.2327 0.2967 0.396 Uiso 1 1 calc GR . . . .
H18M H 0.0044 -0.2121 0.3258 0.396 Uiso 1 1 calc GR . . . .
C186 C -0.0007(15) -0.2196(13) 0.2518(11) 0.213(15) Uiso 1 1 d D U . . .
C187 C -0.0554(14) -0.1834(14) 0.2439(12) 0.181(12) Uiso 1 1 d D U . . .
H187 H -0.0717 -0.1558 0.2661 0.217 Uiso 1 1 calc R . . . .
C188 C -0.0858(16) -0.1883(15) 0.2031(13) 0.192(13) Uiso 1 1 d D U . . .
H188 H -0.1191 -0.1567 0.1927 0.231 Uiso 1 1 calc R . . . .
C189 C -0.0733(17) -0.2360(15) 0.1735(13) 0.180(12) Uiso 1 1 d . . . . .
H189 H -0.1003 -0.2448 0.1507 0.215 Uiso 1 1 calc R . . . .
C190 C -0.0163(17) -0.2662(15) 0.1841(13) 0.190(13) Uiso 1 1 d D U . . .
H190 H 0.0010 -0.2937 0.1621 0.228 Uiso 1 1 calc R . . . .
C191 C 0.0197(12) -0.2618(12) 0.2229(10) 0.142(8) Uiso 1 1 d D U . . .
H191 H 0.0578 -0.2878 0.2291 0.170 Uiso 1 1 calc R . . . .
C282 C -0.315(4) 0.491(6) 0.298(5) 0.21(5) Uiso 0.3333 1 d D U P R 2
H28D H -0.3164 0.4462 0.3162 0.318 Uiso 0.3333 1 calc R . P R 2
H28E H -0.3455 0.5166 0.3163 0.318 Uiso 0.3333 1 calc R . P R 2
H28F H -0.3244 0.4977 0.2607 0.318 Uiso 0.3333 1 calc R . P R 2
C283 C -0.249(4) 0.510(3) 0.299(3) 0.21(4) Uiso 0.3333 1 d D U P R 2
C284 C -0.205(4) 0.470(3) 0.322(3) 0.24(4) Uiso 0.3333 1 d D U P R 2
H284 H -0.2123 0.4268 0.3359 0.293 Uiso 0.3333 1 calc R . P R 2
C285 C -0.151(4) 0.486(4) 0.327(3) 0.19(3) Uiso 0.3333 1 d D U P R 2
H285 H -0.1233 0.4591 0.3498 0.223 Uiso 0.3333 1 calc R . P R 2
C286 C -0.137(4) 0.541(5) 0.299(4) 0.22(4) Uiso 0.3333 1 d D U P R 2
H286 H -0.0951 0.5506 0.2943 0.268 Uiso 0.3333 1 calc R . P R 2
C287 C -0.181(5) 0.582(4) 0.277(4) 0.25(4) Uiso 0.3333 1 d D U P R 2
H287 H -0.1715 0.6241 0.2608 0.299 Uiso 0.3333 1 calc R . P R 2
C288 C -0.236(4) 0.567(4) 0.277(4) 0.26(5) Uiso 0.3333 1 d D U P R 2
H288 H -0.2671 0.5975 0.2607 0.310 Uiso 0.3333 1 calc R . P R 2
C192 C 0.1032(13) -0.0455(12) -0.1680(10) 0.153(9) Uiso 1 1 d . . . . .
H19A H 0.0633 -0.0192 -0.1727 0.229 Uiso 1 1 calc GR . . . .
H19B H 0.0972 -0.0892 -0.1663 0.229 Uiso 1 1 calc GR . . . .
H19C H 0.1334 -0.0303 -0.1984 0.229 Uiso 1 1 calc GR . . . .
C193 C 0.1282(9) -0.0420(9) -0.1150(8) 0.096(5) Uiso 1 1 d . . . . .
C194 C 0.1481(12) -0.0917(12) -0.0754(10) 0.134(8) Uiso 1 1 d . . . . .
H194 H 0.1486 -0.1336 -0.0788 0.161 Uiso 1 1 calc R . . . .
C195 C 0.1693(14) -0.0791(15) -0.0259(12) 0.164(10) Uiso 1 1 d . . . . .
H195 H 0.1856 -0.1111 0.0027 0.197 Uiso 1 1 calc R . . . .
C196 C 0.1626(11) -0.0174(12) -0.0268(10) 0.128(7) Uiso 1 1 d . . . . .
H196 H 0.1733 -0.0080 0.0046 0.153 Uiso 1 1 calc R . . . .
C197 C 0.1431(13) 0.0335(14) -0.0650(11) 0.149(9) Uiso 1 1 d . . . . .
H197 H 0.1421 0.0756 -0.0620 0.179 Uiso 1 1 calc R . . . .
C198 C 0.1252(11) 0.0184(11) -0.1080(10) 0.119(7) Uiso 1 1 d . . . . .
H198 H 0.1093 0.0520 -0.1357 0.143 Uiso 1 1 calc R . . . .
C268 C 0.399(5) 0.559(4) 0.458(3) 0.30(7) Uiso 0.3333 1 d D U P S 2
H26D H 0.4235 0.5662 0.4845 0.449 Uiso 0.3333 1 calc R . P S 2
H26E H 0.3553 0.5555 0.4732 0.449 Uiso 0.3333 1 calc R . P S 2
H26F H 0.4157 0.5203 0.4474 0.449 Uiso 0.3333 1 calc R . P S 2
C269 C 0.400(3) 0.615(3) 0.409(2) 0.23(4) Uiso 0.3333 1 d D U P S 2
C270 C 0.367(3) 0.615(3) 0.365(3) 0.18(3) Uiso 0.3333 1 d DG U P S 2
H270 H 0.3438 0.5807 0.3659 0.216 Uiso 0.3333 1 calc R . P S 2
C271 C 0.369(3) 0.666(4) 0.318(2) 0.21(4) Uiso 0.3333 1 d DG U P S 2
H271 H 0.3467 0.6658 0.2889 0.253 Uiso 0.3333 1 calc R . P S 2
C272 C 0.404(4) 0.717(3) 0.316(3) 0.24(4) Uiso 0.3333 1 d DG U P S 2
H272 H 0.4049 0.7507 0.2854 0.285 Uiso 0.3333 1 calc R . P S 2
C273 C 0.437(4) 0.716(3) 0.360(4) 0.24(5) Uiso 0.3333 1 d DG U P S 2
H273 H 0.4601 0.7504 0.3591 0.287 Uiso 0.3333 1 calc R . P S 2
C274 C 0.435(3) 0.665(4) 0.407(3) 0.19(4) Uiso 0.3333 1 d DG U P S 2
H274 H 0.4572 0.6652 0.4362 0.228 Uiso 0.3333 1 calc R . P S 2
C199 C 0.5283(19) -0.1596(19) 0.2268(15) 0.30(2) Uiso 1 1 d D U . . .
H19D H 0.5057 -0.1176 0.2240 0.446 Uiso 1 1 calc GR . . . .
H19E H 0.4985 -0.1911 0.2346 0.446 Uiso 1 1 calc GR . . . .
H19F H 0.5532 -0.1608 0.1929 0.446 Uiso 1 1 calc GR . . . .
C200 C 0.5709(11) -0.1737(12) 0.2714(9) 0.150(9) Uiso 1 1 d D U . . .
C201 C 0.5828(12) -0.2323(12) 0.2992(9) 0.139(8) Uiso 1 1 d D U . . .
H201 H 0.5632 -0.2640 0.2905 0.166 Uiso 1 1 calc R . . . .
C202 C 0.6230(15) -0.2512(15) 0.3415(12) 0.188(12) Uiso 1 1 d D U . . .
H202 H 0.6333 -0.2934 0.3608 0.225 Uiso 1 1 calc R . . . .
C203 C 0.6480(15) -0.1908(14) 0.3513(12) 0.163(10) Uiso 1 1 d . . . . .
H203 H 0.6724 -0.1940 0.3802 0.195 Uiso 1 1 calc R . . . .
C204 C 0.6333(14) -0.1354(14) 0.3175(12) 0.167(10) Uiso 1 1 d D U . . .
H204 H 0.6528 -0.1016 0.3228 0.200 Uiso 1 1 calc R . . . .
C205 C 0.5935(14) -0.1179(13) 0.2746(11) 0.171(11) Uiso 1 1 d D U . . .
H205 H 0.5842 -0.0768 0.2527 0.205 Uiso 1 1 calc R . . . .
C206 C 0.647(2) 0.062(2) 0.1815(17) 0.38(3) Uiso 1 1 d D U . . .
H20A H 0.6515 0.0334 0.1579 0.577 Uiso 1 1 calc R . . . .
H20B H 0.6044 0.0644 0.1988 0.577 Uiso 1 1 calc R . . . .
H20C H 0.6559 0.1045 0.1604 0.577 Uiso 1 1 calc R . . . .
C207 C 0.6907(12) 0.0401(12) 0.2222(11) 0.165(10) Uiso 1 1 d D U . . .
C208 C 0.7293(15) -0.0165(14) 0.2156(13) 0.195(13) Uiso 1 1 d D U . . .
H208 H 0.7287 -0.0361 0.1870 0.234 Uiso 1 1 calc R . . . .
C209 C 0.7667(16) -0.0376(16) 0.2568(14) 0.197(13) Uiso 1 1 d D U . . .
H209 H 0.7935 -0.0754 0.2578 0.236 Uiso 1 1 calc R . . . .
C210 C 0.7680(18) -0.0065(18) 0.2979(15) 0.199(14) Uiso 1 1 d . . . . .
H210 H 0.7931 -0.0274 0.3262 0.239 Uiso 1 1 calc R . . . .
C211 C 0.7371(18) 0.0502(18) 0.3015(15) 0.222(16) Uiso 1 1 d D U . . .
H211 H 0.7419 0.0731 0.3270 0.266 Uiso 1 1 calc R . . . .
C212 C 0.6976(15) 0.0681(14) 0.2614(12) 0.180(12) Uiso 1 1 d D U . . .
H212 H 0.6712 0.1059 0.2612 0.216 Uiso 1 1 calc R . . . .
C254 C 0.714(2) 0.315(2) 0.1798(19) 0.157(19) Uiso 0.5 1 d D U P T 2
H25K H 0.7314 0.2814 0.2088 0.236 Uiso 0.5 1 calc R . P T 2
H25L H 0.7425 0.3477 0.1679 0.236 Uiso 0.5 1 calc R . P T 2
H25M H 0.6734 0.3329 0.1929 0.236 Uiso 0.5 1 calc R . P T 2
C255 C 0.7065(17) 0.288(2) 0.1348(16) 0.150(19) Uiso 0.5 1 d D U P T 2
C256 C 0.725(2) 0.2275(19) 0.1407(17) 0.109(12) Uiso 0.5 1 d D U P T 2
H256 H 0.7419 0.2010 0.1720 0.130 Uiso 0.5 1 calc R . P T 2
C257 C 0.718(3) 0.208(2) 0.097(2) 0.16(2) Uiso 0.5 1 d D U P T 2
H257 H 0.7350 0.1664 0.0972 0.188 Uiso 0.5 1 calc R . P T 2
C258 C 0.691(3) 0.240(3) 0.054(2) 0.19(3) Uiso 0.5 1 d D U P T 2
H258 H 0.6804 0.2205 0.0281 0.223 Uiso 0.5 1 calc R . P T 2
C259 C 0.678(3) 0.302(3) 0.0499(18) 0.136(17) Uiso 0.5 1 d D U P T 2
H259 H 0.6652 0.3295 0.0175 0.163 Uiso 0.5 1 calc R . P T 2
C260 C 0.6840(18) 0.3248(16) 0.0921(17) 0.089(10) Uiso 0.5 1 d D U P T 2
H260 H 0.6717 0.3680 0.0907 0.107 Uiso 0.5 1 calc R . P T 2
C213 C 0.743(3) 0.248(3) 0.197(2) 0.24(3) Uiso 0.5 1 d D U P U 1
H21D H 0.7374 0.2877 0.2089 0.356 Uiso 0.5 1 calc R . P U 1
H21E H 0.7188 0.2171 0.2226 0.356 Uiso 0.5 1 calc R . P U 1
H21F H 0.7868 0.2324 0.1950 0.356 Uiso 0.5 1 calc R . P U 1
C239 C 0.5279(18) 0.6134(17) 0.2478(15) 0.159(14) Uiso 0.6667 1 d D U P V 1
H239 H 0.5370 0.5806 0.2785 0.191 Uiso 0.6667 1 calc R . P V 1
C175 C 0.4412(18) 0.3956(15) 0.334(2) 0.123(16) Uani 0.6667 1 d . U P N 1
H17S H 0.4458 0.3899 0.3721 0.148 Uiso 0.6667 1 calc R . P N 1
H17T H 0.4798 0.3762 0.3172 0.148 Uiso 0.6667 1 calc R . P N 1
C170 C -0.0030(12) 0.1139(15) 0.4714(9) 0.092(8) Uani 0.6667 1 d . . P M 1
H17U H -0.0189 0.1577 0.4728 0.111 Uiso 0.6667 1 calc R . P M 1
H17V H -0.0266 0.0845 0.4999 0.111 Uiso 0.6667 1 calc R . P M 1
C243 C -0.290(2) 0.4759(18) 0.2187(16) 0.168(16) Uiso 0.6667 1 d D U P W 1
H243 H -0.2867 0.4549 0.1906 0.201 Uiso 0.6667 1 calc R . P W 1
C174 C 0.4315(12) 0.4670(12) 0.3060(13) 0.093(7) Uani 0.6667 1 d . U P N 1
H17W H 0.4508 0.4931 0.3244 0.111 Uiso 0.6667 1 calc R . P N 1
H17X H 0.4468 0.4763 0.2675 0.111 Uiso 0.6667 1 calc R . P N 1
C237 C 0.5639(17) 0.6804(17) 0.1633(15) 0.128(12) Uiso 0.6667 1 d D U P V 1
H237 H 0.5954 0.6947 0.1357 0.153 Uiso 0.6667 1 calc R . P V 1
C241 C -0.393(3) 0.432(3) 0.276(2) 0.25(3) Uiso 0.6667 1 d . . P W 1
H24E H -0.4309 0.4610 0.2715 0.373 Uiso 0.6667 1 calc GR . P W 1
H24F H -0.3921 0.4084 0.3135 0.373 Uiso 0.6667 1 calc GR . P W 1
H24G H -0.3921 0.4020 0.2533 0.373 Uiso 0.6667 1 calc GR . P W 1
C231 C 0.4866(19) 0.5067(13) 0.4349(13) 0.25(3) Uiso 0.6667 1 d . . P X 1
H231 H 0.5040 0.4645 0.4476 0.303 Uiso 0.6667 1 calc R . P X 1
C232 C 0.4210(18) 0.5207(14) 0.4334(11) 0.167(16) Uiso 0.6667 1 d DG U P X 1
H232 H 0.3946 0.4878 0.4451 0.201 Uiso 0.6667 1 calc R . P X 1
C233 C 0.3949(12) 0.5837(17) 0.4144(12) 0.163(16) Uiso 0.6667 1 d DG U P X 1
H233 H 0.3510 0.5931 0.4134 0.195 Uiso 0.6667 1 calc R . P X 1
C228 C 0.4343(16) 0.6329(12) 0.3969(11) 0.20(2) Uiso 0.6667 1 d DG U P X 1
C229 C 0.4999(15) 0.6190(15) 0.3985(11) 0.155(14) Uiso 0.6667 1 d DG U P X 1
H229 H 0.5263 0.6518 0.3868 0.186 Uiso 0.6667 1 calc R . P X 1
C230 C 0.5260(13) 0.5559(18) 0.4174(13) 0.24(2) Uiso 0.6667 1 d DG U P X 1
H230 H 0.5699 0.5465 0.4185 0.284 Uiso 0.6667 1 calc R . P X 1
C245 C -0.246(3) 0.546(2) 0.262(2) 0.24(3) Uiso 0.6667 1 d D U P W 1
H245 H -0.2142 0.5700 0.2640 0.286 Uiso 0.6667 1 calc R . P W 1
C182 C 0.478(3) 0.063(2) 0.131(2) 0.113(15) Uani 0.5 1 d . U P O 1
H18I H 0.5056 0.0555 0.1603 0.135 Uiso 0.5 1 calc R . P O 1
H18J H 0.5009 0.0843 0.0970 0.135 Uiso 0.5 1 calc R . P O 1
C235 C 0.4560(16) 0.6891(14) 0.1970(12) 0.135(12) Uiso 0.6667 1 d D U P V 1
C171 C -0.0091(15) 0.102(2) 0.4118(12) 0.137(15) Uani 0.6667 1 d . . P M 1
H17Y H -0.0259 0.0615 0.4152 0.164 Uiso 0.6667 1 calc R . P M 1
H H -0.0367 0.1365 0.3907 0.164 Uiso 0.6667 1 calc R . P M 1
C216 C 0.6765(17) 0.3279(17) 0.0625(16) 0.093(10) Uiso 0.5 1 d D U P U 1
H216 H 0.6615 0.3683 0.0423 0.111 Uiso 0.5 1 calc R . P U 1
C217 C 0.678(2) 0.275(2) 0.0347(18) 0.138(16) Uiso 0.5 1 d D U P U 1
H217 H 0.6639 0.2823 0.0000 0.165 Uiso 0.5 1 calc R . P U 1
C234 C 0.391(2) 0.720(2) 0.190(2) 0.23(3) Uiso 0.6667 1 d D U P V 1
H23A H 0.3906 0.7519 0.1557 0.343 Uiso 0.6667 1 calc R . P V 1
H23B H 0.3636 0.6880 0.1895 0.343 Uiso 0.6667 1 calc R . P V 1
H23C H 0.3762 0.7398 0.2193 0.343 Uiso 0.6667 1 calc R . P V 1
C218 C 0.702(3) 0.211(2) 0.0652(19) 0.17(2) Uiso 0.5 1 d D U P U 1
H218 H 0.7041 0.1742 0.0516 0.203 Uiso 0.5 1 calc R . P U 1
C236 C 0.5044(15) 0.7086(16) 0.1587(13) 0.125(11) Uiso 0.6667 1 d D U P V 1
H236 H 0.4958 0.7424 0.1286 0.151 Uiso 0.6667 1 calc R . P V 1
C219 C 0.7233(17) 0.2085(17) 0.1197(15) 0.078(8) Uiso 0.5 1 d D U P U 1
H219 H 0.7405 0.1686 0.1392 0.094 Uiso 0.5 1 calc R . P U 1
C238 C 0.579(2) 0.6353(19) 0.2033(16) 0.143(13) Uiso 0.6667 1 d . . P V 1
H238 H 0.6208 0.6160 0.2053 0.172 Uiso 0.6667 1 calc R . P V 1
C220 C 0.726(3) 0.276(3) 0.327(2) 0.25(4) Uiso 0.5 1 d D U P Y 1
H22D H 0.7255 0.2411 0.3098 0.379 Uiso 0.5 1 calc R . P Y 1
H22E H 0.6994 0.3125 0.3093 0.379 Uiso 0.5 1 calc R . P Y 1
H22F H 0.7686 0.2863 0.3252 0.379 Uiso 0.5 1 calc R . P Y 1
C240 C 0.4683(16) 0.6430(14) 0.2415(12) 0.125(11) Uiso 0.6667 1 d D U P V 1
H240 H 0.4356 0.6309 0.2686 0.150 Uiso 0.6667 1 calc R . P V 1
C221 C 0.702(2) 0.256(2) 0.3831(19) 0.15(3) Uiso 0.5 1 d D U P Y 1
C242 C -0.340(2) 0.466(2) 0.260(2) 0.23(2) Uiso 0.6667 1 d D U P W 1
C222 C 0.684(2) 0.1973(19) 0.4006(16) 0.131(15) Uiso 0.5 1 d D U P Y 1
H222 H 0.6877 0.1695 0.3776 0.157 Uiso 0.5 1 calc R . P Y 1
C244 C -0.2449(19) 0.5160(19) 0.2187(16) 0.170(16) Uiso 0.6667 1 d D U P W 1
H244 H -0.2133 0.5237 0.1898 0.204 Uiso 0.6667 1 calc R . P W 1
C223 C 0.661(2) 0.1802(19) 0.4506(16) 0.126(15) Uiso 0.5 1 d D U P Y 1
H223 H 0.6447 0.1407 0.4645 0.152 Uiso 0.5 1 calc R . P Y 1
C246 C -0.298(3) 0.537(3) 0.302(3) 0.34(4) Uiso 0.6667 1 d D U P W 1
H246 H -0.3015 0.5596 0.3296 0.409 Uiso 0.6667 1 calc R . P W 1
C224 C 0.661(2) 0.220(2) 0.4803(17) 0.124(14) Uiso 0.5 1 d D U P Y 1
H224 H 0.6469 0.2059 0.5172 0.149 Uiso 0.5 1 calc R . P Y 1
C214 C 0.720(2) 0.260(2) 0.1454(19) 0.20(3) Uiso 0.5 1 d D U P U 1
C225 C 0.678(4) 0.278(3) 0.463(2) 0.19(3) Uiso 0.5 1 d D U P Y 1
H225 H 0.6748 0.3052 0.4872 0.226 Uiso 0.5 1 calc R . P Y 1
C215 C 0.6954(17) 0.3265(17) 0.1177(16) 0.095(11) Uiso 0.5 1 d D U P U 1
H215 H 0.6922 0.3621 0.1325 0.114 Uiso 0.5 1 calc R . P U 1
C226 C 0.700(3) 0.298(2) 0.4126(19) 0.154(19) Uiso 0.5 1 d D U P Y 1
H226 H 0.7124 0.3385 0.3982 0.185 Uiso 0.5 1 calc R . P Y 1
C227 C 0.405(3) 0.696(2) 0.377(2) 0.28(3) Uiso 0.6667 1 d D U P X 1
H22A H 0.3597 0.6955 0.3791 0.417 Uiso 0.6667 1 calc R . P X 1
H22B H 0.4151 0.7239 0.3978 0.417 Uiso 0.6667 1 calc R . P X 1
H22C H 0.4207 0.7118 0.3390 0.417 Uiso 0.6667 1 calc R . P X 1
C247 C -0.345(3) 0.496(3) 0.303(3) 0.33(4) Uiso 0.6667 1 d D U P W 1
H247 H -0.3774 0.4893 0.3316 0.396 Uiso 0.6667 1 calc R . P W 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
La1 Cl1 2.858(3) . ?
La1 Cl4 2.884(3) . ?
La1 O1 2.544(8) . ?
La1 N1 2.531(9) . ?
La1 N2 2.547(9) . ?
La1 N15 2.507(9) . ?
La1 N16 2.552(9) . ?
La1 C1 2.996(11) . ?
La1 C140 2.955(11) . ?
La2 Cl1 2.882(3) . ?
La2 Cl2 2.863(3) . ?
La2 O2 2.539(9) . ?
La2 N3 2.512(9) . ?
La2 N4 2.547(9) . ?
La2 N5 2.544(9) . ?
La2 N6 2.534(9) . ?
La2 C14 2.943(11) . ?
La2 C43 3.020(11) . ?
La3 Cl2 2.881(3) . ?
La3 Cl3 2.880(3) . ?
La3 O3 2.552(8) . ?
La3 N7 2.480(9) . ?
La3 N8 2.549(9) . ?
La3 N9 2.567(9) . ?
La3 N10 2.511(9) . ?
La3 C56 2.952(11) . ?
La3 C85 2.997(11) . ?
La4 Cl3 2.889(3) . ?
La4 Cl4 2.854(3) . ?
La4 O4 2.590(8) . ?
La4 N11 2.557(8) . ?
La4 N12 2.480(9) . ?
La4 N13 2.563(9) . ?
La4 N14 2.516(9) . ?
La4 C98 2.963(11) . ?
La4 C127 2.994(10) . ?
O1 C169 1.440(14) . ?
O1 C172 1.457(15) . ?
O2 C173 1.466(17) . ?
O2 C176 1.460(17) . ?
O3 C177 1.424(15) . ?
O3 C180 1.444(15) . ?
O4 C181 1.418(16) . ?
O4 C184 1.454(16) . ?
O5 C7 1.394(12) . ?
O5 C8 1.393(12) . ?
O6 C49 1.393(13) . ?
O6 C50 1.378(12) . ?
O7 C91 1.381(12) . ?
O7 C92 1.381(12) . ?
O8 C133 1.384(12) . ?
O8 C134 1.384(12) . ?
N1 C1 1.327(14) . ?
N1 C15 1.411(14) . ?
N2 C1 1.333(14) . ?
N2 C22 1.430(14) . ?
N3 C14 1.326(14) . ?
N3 C29 1.385(14) . ?
N4 C14 1.355(14) . ?
N4 C36 1.402(14) . ?
N5 C43 1.349(14) . ?
N5 C57 1.426(14) . ?
N6 C43 1.327(13) . ?
N6 C64 1.387(14) . ?
N7 C56 1.324(14) . ?
N7 C71 1.436(13) . ?
N8 C56 1.334(13) . ?
N8 C78 1.447(14) . ?
N9 C85 1.339(14) . ?
N9 C99 1.397(13) . ?
N10 C85 1.332(14) . ?
N10 C106 1.401(14) . ?
N11 C98 1.327(12) . ?
N11 C113 1.436(13) . ?
N12 C98 1.328(14) . ?
N12 C120 1.429(13) . ?
N13 C127 1.320(14) . ?
N13 C141 1.440(15) . ?
N14 C127 1.326(13) . ?
N14 C148 1.395(14) . ?
N15 C140 1.351(14) . ?
N15 C155 1.397(14) . ?
N16 C140 1.328(14) . ?
N16 C162 1.418(15) . ?
C1 C2 1.499(15) . ?
C2 C3 1.402(15) . ?
C2 C7 1.368(15) . ?
C3 H3 0.9300 . ?
C3 C4 1.375(17) . ?
C4 H4 0.9300 . ?
C4 C5 1.377(18) . ?
C5 H5 0.9300 . ?
C5 C6 1.377(16) . ?
C6 C7 1.400(15) . ?
C6 C9 1.449(16) . ?
C8 C9 1.396(15) . ?
C8 C13 1.389(15) . ?
C9 C10 1.393(16) . ?
C10 H10 0.9300 . ?
C10 C11 1.397(19) . ?
C11 H11 0.9300 . ?
C11 C12 1.401(17) . ?
C12 H12 0.9300 . ?
C12 C13 1.390(15) . ?
C13 C14 1.506(15) . ?
C15 C16 1.382(17) . ?
C15 C20 1.395(16) . ?
C16 H16 0.9300 . ?
C16 C17 1.400(18) . ?
C17 H17 0.9300 . ?
C17 C18 1.37(2) . ?
C18 C19 1.38(2) . ?
C18 C21 1.54(2) . ?
C19 H19 0.9300 . ?
C19 C20 1.36(2) . ?
C20 H20 0.9300 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 C23 1.382(17) . ?
C22 C27 1.399(16) . ?
C23 H23 0.9300 . ?
C23 C24 1.376(18) . ?
C24 H24 0.9300 . ?
C24 C25 1.40(2) . ?
C25 C26 1.36(2) . ?
C25 C28 1.57(2) . ?
C26 H26 0.9300 . ?
C26 C27 1.35(2) . ?
C27 H27 0.9300 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 C30 1.390(16) . ?
C29 C34 1.405(15) . ?
C30 H30 0.9300 . ?
C30 C31 1.367(17) . ?
C31 H31 0.9300 . ?
C31 C32 1.390(19) . ?
C32 C33 1.382(19) . ?
C32 C35 1.521(19) . ?
C33 H33 0.9300 . ?
C33 C34 1.405(16) . ?
C34 H34 0.9300 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 C37 1.393(17) . ?
C36 C41 1.386(16) . ?
C37 H37 0.9300 . ?
C37 C38 1.378(18) . ?
C38 H38 0.9300 . ?
C38 C39 1.37(2) . ?
C39 C40 1.39(2) . ?
C39 C42 1.538(19) . ?
C40 H40 0.9300 . ?
C40 C41 1.392(19) . ?
C41 H41 0.9300 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 C44 1.480(15) . ?
C44 C45 1.401(15) . ?
C44 C49 1.360(16) . ?
C45 H45 0.9300 . ?
C45 C46 1.397(16) . ?
C46 H46 0.9300 . ?
C46 C47 1.368(19) . ?
C47 H47 0.9300 . ?
C47 C48 1.370(17) . ?
C48 C49 1.429(15) . ?
C48 C51 1.470(18) . ?
C50 C51 1.386(15) . ?
C50 C55 1.383(16) . ?
C51 C52 1.394(17) . ?
C52 H52 0.9300 . ?
C52 C53 1.367(19) . ?
C53 H53 0.9300 . ?
C53 C54 1.413(18) . ?
C54 H54 0.9300 . ?
C54 C55 1.398(15) . ?
C55 C56 1.500(15) . ?
C57 C58 1.372(16) . ?
C57 C62 1.401(17) . ?
C58 H58 0.9300 . ?
C58 C59 1.355(19) . ?
C59 H59 0.9300 . ?
C59 C60 1.42(2) . ?
C60 C61 1.36(2) . ?
C60 C63 1.52(2) . ?
C61 H61 0.9300 . ?
C61 C62 1.405(16) . ?
C62 H62 0.9300 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 C65 1.407(15) . ?
C64 C69 1.402(17) . ?
C65 H65 0.9300 . ?
C65 C66 1.370(16) . ?
C66 H66 0.9300 . ?
C66 C67 1.369(19) . ?
C67 C68 1.385(19) . ?
C67 C70 1.503(17) . ?
C68 H68 0.9300 . ?
C68 C69 1.373(17) . ?
C69 H69 0.9300 . ?
C70 H70A 0.9600 . ?
C70 H70B 0.9600 . ?
C70 H70C 0.9600 . ?
C71 C72 1.380(16) . ?
C71 C76 1.388(16) . ?
C72 H72 0.9300 . ?
C72 C73 1.361(16) . ?
C73 H73 0.9300 . ?
C73 C74 1.431(19) . ?
C74 C75 1.39(2) . ?
C74 C77 1.527(17) . ?
C75 H75 0.9300 . ?
C75 C76 1.371(17) . ?
C76 H76 0.9300 . ?
C77 H77A 0.9600 . ?
C77 H77B 0.9600 . ?
C77 H77C 0.9600 . ?
C78 C79 1.358(16) . ?
C78 C83 1.400(17) . ?
C79 H79 0.9300 . ?
C79 C80 1.360(18) . ?
C80 H80 0.9300 . ?
C80 C81 1.36(2) . ?
C81 C82 1.35(2) . ?
C81 C84 1.538(19) . ?
C82 H82 0.9300 . ?
C82 C83 1.434(18) . ?
C83 H83 0.9300 . ?
C84 H84A 0.9600 . ?
C84 H84B 0.9600 . ?
C84 H84C 0.9600 . ?
C85 C86 1.497(15) . ?
C86 C87 1.415(15) . ?
C86 C91 1.377(15) . ?
C87 H87 0.9300 . ?
C87 C88 1.371(17) . ?
C88 H88 0.9300 . ?
C88 C89 1.364(17) . ?
C89 H89 0.9300 . ?
C89 C90 1.405(16) . ?
C90 C91 1.417(15) . ?
C90 C93 1.447(16) . ?
C92 C93 1.392(15) . ?
C92 C97 1.376(14) . ?
C93 C94 1.396(16) . ?
C94 H94 0.9300 . ?
C94 C95 1.396(18) . ?
C95 H95 0.9300 . ?
C95 C96 1.385(17) . ?
C96 H96 0.9300 . ?
C96 C97 1.400(15) . ?
C97 C98 1.489(15) . ?
C99 C100 1.402(16) . ?
C99 C104 1.399(17) . ?
C100 H100 0.9300 . ?
C100 C101 1.370(18) . ?
C101 H101 0.9300 . ?
C101 C102 1.39(2) . ?
C102 C103 1.42(2) . ?
C102 C105 1.51(2) . ?
C103 H103 0.9300 . ?
C103 C104 1.399(18) . ?
C104 H104 0.9300 . ?
C105 H10A 0.9600 . ?
C105 H10B 0.9600 . ?
C105 H10C 0.9600 . ?
C106 C107 1.403(16) . ?
C106 C111 1.402(16) . ?
C107 H107 0.9300 . ?
C107 C108 1.395(17) . ?
C108 H108 0.9300 . ?
C108 C109 1.400(19) . ?
C109 C110 1.39(2) . ?
C109 C112 1.519(18) . ?
C110 H110 0.9300 . ?
C110 C111 1.360(19) . ?
C111 H111 0.9300 . ?
C112 H11A 0.9600 . ?
C112 H11B 0.9600 . ?
C112 H11C 0.9600 . ?
C113 C114 1.375(17) . ?
C113 C118 1.379(16) . ?
C114 H114 0.9300 . ?
C114 C115 1.402(17) . ?
C115 H115 0.9300 . ?
C115 C116 1.371(19) . ?
C116 C117 1.38(2) . ?
C116 C119 1.534(19) . ?
C117 H117 0.9300 . ?
C117 C118 1.373(18) . ?
C118 H118 0.9300 . ?
C119 H11D 0.9600 . ?
C119 H11E 0.9600 . ?
C119 H11F 0.9600 . ?
C120 C121 1.371(16) . ?
C120 C125 1.395(15) . ?
C121 H121 0.9300 . ?
C121 C122 1.412(17) . ?
C122 H122 0.9300 . ?
C122 C123 1.40(2) . ?
C123 C124 1.39(2) . ?
C123 C126 1.499(18) . ?
C124 H124 0.9300 . ?
C124 C125 1.386(17) . ?
C125 H125 0.9300 . ?
C126 H12A 0.9600 . ?
C126 H12B 0.9600 . ?
C126 H12C 0.9600 . ?
C127 C128 1.522(14) . ?
C128 C129 1.399(15) . ?
C128 C133 1.352(15) . ?
C129 H129 0.9300 . ?
C129 C130 1.404(16) . ?
C130 H130 0.9300 . ?
C130 C131 1.388(17) . ?
C131 H131 0.9300 . ?
C131 C132 1.388(16) . ?
C132 C133 1.414(14) . ?
C132 C135 1.445(16) . ?
C134 C135 1.389(15) . ?
C134 C139 1.380(15) . ?
C135 C136 1.394(16) . ?
C136 H136 0.9300 . ?
C136 C137 1.394(18) . ?
C137 H137 0.9300 . ?
C137 C138 1.372(17) . ?
C138 H138 0.9300 . ?
C138 C139 1.420(15) . ?
C139 C140 1.489(15) . ?
C141 C142 1.357(17) . ?
C141 C146 1.391(16) . ?
C142 H142 0.9300 . ?
C142 C143 1.40(2) . ?
C143 H143 0.9300 . ?
C143 C144 1.40(2) . ?
C144 C145 1.37(2) . ?
C144 C147 1.51(2) . ?
C145 H145 0.9300 . ?
C145 C146 1.377(18) . ?
C146 H146 0.9300 . ?
C147 H14A 0.9600 . ?
C147 H14B 0.9600 . ?
C147 H14C 0.9600 . ?
C148 C149 1.425(16) . ?
C148 C153 1.413(17) . ?
C149 H149 0.9300 . ?
C149 C150 1.352(19) . ?
C150 H150 0.9300 . ?
C150 C151 1.39(2) . ?
C151 C152 1.35(2) . ?
C151 C154 1.52(2) . ?
C152 H152 0.9300 . ?
C152 C153 1.375(19) . ?
C153 H153 0.9300 . ?
C154 H15A 0.9600 . ?
C154 H15B 0.9600 . ?
C154 H15C 0.9600 . ?
C155 C156 1.376(16) . ?
C155 C160 1.392(15) . ?
C156 H156 0.9300 . ?
C156 C157 1.411(17) . ?
C157 H157 0.9300 . ?
C157 C158 1.376(19) . ?
C158 C159 1.40(2) . ?
C158 C161 1.499(18) . ?
C159 H159 0.9300 . ?
C159 C160 1.386(17) . ?
C160 H160 0.9300 . ?
C161 H16A 0.9600 . ?
C161 H16B 0.9600 . ?
C161 H16C 0.9600 . ?
C162 C163 1.402(18) . ?
C162 C167 1.395(17) . ?
C163 H163 0.9300 . ?
C163 C164 1.36(2) . ?
C164 H164 0.9300 . ?
C164 C165 1.37(2) . ?
C165 C166 1.38(2) . ?
C165 C168 1.541(19) . ?
C166 H166 0.9300 . ?
C166 C167 1.418(18) . ?
C167 H167 0.9300 . ?
C168 H16D 0.9600 . ?
C168 H16E 0.9600 . ?
C168 H16F 0.9600 . ?
C169 H16G 0.9700 . ?
C169 H16H 0.9700 . ?
C169 H16I 0.9700 . ?
C169 H16J 0.9700 . ?
C169 C248 1.40(4) . ?
C169 C170 1.37(3) . ?
C172 H17A 0.9700 . ?
C172 H17B 0.9700 . ?
C172 H17C 0.9700 . ?
C172 H17D 0.9700 . ?
C172 C249 1.64(4) . ?
C172 C171 1.36(3) . ?
C173 H17E 0.9700 . ?
C173 H17F 0.9700 . ?
C173 H17G 0.9700 . ?
C173 H17H 0.9700 . ?
C173 C250 1.59(6) . ?
C173 C174 1.48(3) . ?
C176 H17K 0.9700 . ?
C176 H17L 0.9700 . ?
C176 H17I 0.9700 . ?
C176 H17J 0.9700 . ?
C176 C251 1.33(6) . ?
C176 C175 1.57(3) . ?
C177 H17M 0.9700 . ?
C177 H17N 0.9700 . ?
C177 C178 1.50(2) . ?
C178 H17O 0.9700 . ?
C178 H17P 0.9700 . ?
C178 C179 1.55(2) . ?
C179 H17Q 0.9700 . ?
C179 H17R 0.9700 . ?
C179 C180 1.43(2) . ?
C180 H18A 0.9700 . ?
C180 H18B 0.9700 . ?
C181 H18E 0.9700 . ?
C181 H18F 0.9700 . ?
C181 H18C 0.9700 . ?
C181 H18D 0.9700 . ?
C181 C252 1.59(6) . ?
C181 C182 1.46(5) . ?
C184 H18G 0.9700 . ?
C184 H18H 0.9700 . ?
C184 C253 1.44(2) . ?
C253 H25C 0.9700 . ?
C253 H25D 0.9700 . ?
C253 H25A 0.9700 . ?
C253 H25B 0.9700 . ?
C253 C252 1.35(6) . ?
C253 C182 1.49(6) . ?
C248 H24A 0.9700 . ?
C248 H24B 0.9700 . ?
C248 C249 1.42(6) . ?
C249 H24C 0.9700 . ?
C249 H24D 0.9700 . ?
C250 H25E 0.9700 . ?
C250 H25F 0.9700 . ?
C250 C251 1.74(9) . ?
C251 H25G 0.9700 . ?
C251 H25H 0.9700 . ?
C252 H25I 0.9700 . ?
C252 H25J 0.9700 . ?
C261 H26A 0.9600 . ?
C261 H26B 0.9600 . ?
C261 H26C 0.9600 . ?
C261 C262 1.46(4) . ?
C262 C263 1.44(3) . ?
C262 C267 1.39(3) . ?
C263 H263 0.9300 . ?
C263 C264 1.42(3) . ?
C264 H264 0.9300 . ?
C264 C265 1.41(3) . ?
C265 H265 0.9300 . ?
C265 C266 1.40(3) . ?
C266 H266 0.9300 . ?
C266 C267 1.41(3) . ?
C267 H267 0.9300 . ?
C275 H27A 0.9600 . ?
C275 H27B 0.9600 . ?
C275 H27C 0.9600 . ?
C275 C276 1.50(4) . ?
C276 C277 1.40(4) . ?
C276 C281 1.39(4) . ?
C277 H277 0.9300 . ?
C277 C278 1.40(4) . ?
C278 H278 0.9300 . ?
C278 C279 1.40(4) . ?
C279 H279 0.9300 . ?
C279 C280 1.39(4) . ?
C280 H280 0.9300 . ?
C280 C281 1.39(4) . ?
C281 H281 0.9300 . ?
C185 H18K 0.9600 . ?
C185 H18L 0.9600 . ?
C185 H18M 0.9600 . ?
C185 C186 1.40(3) . ?
C186 C187 1.32(3) . ?
C186 C191 1.31(2) . ?
C187 H187 0.9300 . ?
C187 C188 1.32(3) . ?
C188 H188 0.9300 . ?
C188 C189 1.40(4) . ?
C189 H189 0.9300 . ?
C189 C190 1.32(4) . ?
C190 H190 0.9300 . ?
C190 C191 1.34(3) . ?
C191 H191 0.9300 . ?
C282 H28D 0.9600 . ?
C282 H28E 0.9600 . ?
C282 H28F 0.9600 . ?
C282 C283 1.52(4) . ?
C283 C284 1.27(4) . ?
C283 C288 1.27(4) . ?
C284 H284 0.9300 . ?
C284 C285 1.26(4) . ?
C285 H285 0.9300 . ?
C285 C286 1.27(4) . ?
C286 H286 0.9300 . ?
C286 C287 1.27(4) . ?
C287 H287 0.9300 . ?
C287 C288 1.26(5) . ?
C288 H288 0.9300 . ?
C192 H19A 0.9600 . ?
C192 H19B 0.9600 . ?
C192 H19C 0.9600 . ?
C192 C193 1.53(3) . ?
C193 C194 1.33(3) . ?
C193 C198 1.35(3) . ?
C194 H194 0.9300 . ?
C194 C195 1.48(3) . ?
C195 H195 0.9300 . ?
C195 C196 1.32(3) . ?
C196 H196 0.9300 . ?
C196 C197 1.33(3) . ?
C197 H197 0.9300 . ?
C197 C198 1.32(3) . ?
C198 H198 0.9300 . ?
C268 H26D 0.9600 . ?
C268 H26E 0.9600 . ?
C268 H26F 0.9600 . ?
C268 C269 1.49(4) . ?
C269 C270 1.3900 . ?
C269 C274 1.3900 . ?
C270 H270 0.9300 . ?
C270 C271 1.3900 . ?
C271 H271 0.9300 . ?
C271 C272 1.3900 . ?
C272 H272 0.9300 . ?
C272 C273 1.3900 . ?
C273 H273 0.9300 . ?
C273 C274 1.3900 . ?
C274 H274 0.9300 . ?
C199 H19D 0.9600 . ?
C199 H19E 0.9600 . ?
C199 H19F 0.9600 . ?
C199 C200 1.48(3) . ?
C200 C201 1.29(2) . ?
C200 C205 1.38(2) . ?
C201 H201 0.9300 . ?
C201 C202 1.40(2) . ?
C202 H202 0.9300 . ?
C202 C203 1.56(4) . ?
C203 H203 0.9300 . ?
C203 C204 1.31(3) . ?
C204 H204 0.9300 . ?
C204 C205 1.40(2) . ?
C205 H205 0.9300 . ?
C206 H20A 0.9600 . ?
C206 H20B 0.9600 . ?
C206 H20C 0.9600 . ?
C206 C207 1.42(3) . ?
C207 C208 1.42(3) . ?
C207 C212 1.32(2) . ?
C208 H208 0.9300 . ?
C208 C209 1.34(3) . ?
C209 H209 0.9300 . ?
C209 C210 1.38(4) . ?
C210 H210 0.9300 . ?
C210 C211 1.33(4) . ?
C211 H211 0.9300 . ?
C211 C212 1.35(3) . ?
C212 H212 0.9300 . ?
C254 H25K 0.9600 . ?
C254 H25L 0.9600 . ?
C254 H25M 0.9600 . ?
C254 C255 1.43(3) . ?
C255 C256 1.30(3) . ?
C255 C260 1.27(3) . ?
C256 H256 0.9300 . ?
C256 C257 1.30(3) . ?
C257 H257 0.9300 . ?
C257 C258 1.29(3) . ?
C258 H258 0.9300 . ?
C258 C259 1.31(3) . ?
C259 H259 0.9300 . ?
C259 C260 1.31(3) . ?
C260 H260 0.9300 . ?
C213 H21D 0.9600 . ?
C213 H21E 0.9600 . ?
C213 H21F 0.9600 . ?
C213 C214 1.40(4) . ?
C239 H239 0.9300 . ?
C239 C238 1.50(5) . ?
C239 C240 1.35(3) . ?
C175 H17S 0.9700 . ?
C175 H17T 0.9700 . ?
C175 C174 1.52(4) . ?
C170 H17U 0.9700 . ?
C170 H17V 0.9700 . ?
C170 C171 1.62(3) . ?
C243 H243 0.9300 . ?
C243 C242 1.41(3) . ?
C243 C244 1.37(3) . ?
C174 H17W 0.9700 . ?
C174 H17X 0.9700 . ?
C237 H237 0.9300 . ?
C237 C236 1.34(3) . ?
C237 C238 1.26(4) . ?
C241 H24E 0.9600 . ?
C241 H24F 0.9600 . ?
C241 H24G 0.9600 . ?
C241 C242 1.38(7) . ?
C231 H231 0.9300 . ?
C231 C232 1.3900 . ?
C231 C230 1.3900 . ?
C232 H232 0.9300 . ?
C232 C233 1.3900 . ?
C233 H233 0.9300 . ?
C233 C228 1.3900 . ?
C228 C229 1.3900 . ?
C228 C227 1.42(4) . ?
C229 H229 0.9300 . ?
C229 C230 1.3900 . ?
C230 H230 0.9300 . ?
C245 H245 0.9300 . ?
C245 C244 1.40(3) . ?
C245 C246 1.41(3) . ?
C182 H18I 0.9700 . ?
C182 H18J 0.9700 . ?
C235 C234 1.46(3) . ?
C235 C236 1.36(3) . ?
C235 C240 1.33(3) . ?
C171 H17Y 0.9700 . ?
C171 H 0.9700 . ?
C216 H216 0.9300 . ?
C216 C217 1.48(3) . ?
C216 C215 1.49(3) . ?
C217 H217 0.9300 . ?
C217 C218 1.47(4) . ?
C234 H23A 0.9600 . ?
C234 H23B 0.9600 . ?
C234 H23C 0.9600 . ?
C218 H218 0.9300 . ?
C218 C219 1.49(3) . ?
C236 H236 0.9300 . ?
C219 H219 0.9300 . ?
C219 C214 1.42(3) . ?
C238 H238 0.9300 . ?
C220 H22D 0.9600 . ?
C220 H22E 0.9600 . ?
C220 H22F 0.9600 . ?
C220 C221 1.42(4) . ?
C240 H240 0.9300 . ?
C221 C222 1.32(3) . ?
C221 C226 1.31(3) . ?
C242 C247 1.40(4) . ?
C222 H222 0.9300 . ?
C222 C223 1.28(3) . ?
C244 H244 0.9300 . ?
C223 H223 0.9300 . ?
C223 C224 1.27(3) . ?
C246 H246 0.9300 . ?
C246 C247 1.41(4) . ?
C224 H224 0.9300 . ?
C224 C225 1.32(3) . ?
C214 C215 1.48(4) . ?
C225 H225 0.9300 . ?
C225 C226 1.30(3) . ?
C215 H215 0.9300 . ?
C226 H226 0.9300 . ?
C227 H22A 0.9600 . ?
C227 H22B 0.9600 . ?
C227 H22C 0.9600 . ?
C247 H247 0.9300 . ?

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
Cl1 La1 Cl4 85.50(10) . . ?
Cl1 La1 C1 95.2(2) . . ?
Cl1 La1 C140 107.7(2) . . ?
Cl4 La1 C1 135.3(2) . . ?
Cl4 La1 C140 104.6(2) . . ?
O1 La1 Cl1 150.82(19) . . ?
O1 La1 Cl4 77.4(2) . . ?
O1 La1 N2 85.1(3) . . ?
O1 La1 N16 123.0(3) . . ?
O1 La1 C1 81.3(3) . . ?
O1 La1 C140 99.4(3) . . ?
N1 La1 Cl1 88.7(2) . . ?
N1 La1 Cl4 109.7(2) . . ?
N1 La1 O1 75.4(3) . . ?
N1 La1 N2 52.2(3) . . ?
N1 La1 N16 130.4(3) . . ?
N1 La1 C1 26.1(3) . . ?
N1 La1 C140 142.9(3) . . ?
N2 La1 Cl1 104.5(2) . . ?
N2 La1 Cl4 158.0(2) . . ?
N2 La1 N16 81.7(3) . . ?
N2 La1 C1 26.3(3) . . ?
N2 La1 C140 91.1(3) . . ?
N15 La1 Cl1 132.6(2) . . ?
N15 La1 Cl4 94.0(2) . . ?
N15 La1 O1 72.7(3) . . ?
N15 La1 N1 134.5(3) . . ?
N15 La1 N2 93.3(3) . . ?
N15 La1 N16 53.2(3) . . ?
N15 La1 C1 116.4(3) . . ?
N15 La1 C140 27.1(3) . . ?
N16 La1 Cl1 86.0(2) . . ?
N16 La1 Cl4 119.0(2) . . ?
N16 La1 C1 105.6(3) . . ?
N16 La1 C140 26.6(3) . . ?
C140 La1 C1 117.4(3) . . ?
Cl1 La2 C14 104.7(2) . . ?
Cl1 La2 C43 134.6(2) . . ?
Cl2 La2 Cl1 85.46(10) . . ?
Cl2 La2 C14 107.5(2) . . ?
Cl2 La2 C43 95.6(2) . . ?
O2 La2 Cl1 77.1(2) . . ?
O2 La2 Cl2 149.2(2) . . ?
O2 La2 N4 125.4(3) . . ?
O2 La2 N5 83.0(3) . . ?
O2 La2 C14 101.3(3) . . ?
O2 La2 C43 79.8(3) . . ?
N3 La2 Cl1 92.9(2) . . ?
N3 La2 Cl2 131.3(2) . . ?
N3 La2 O2 75.4(3) . . ?
N3 La2 N4 53.7(3) . . ?
N3 La2 N5 94.4(3) . . ?
N3 La2 N6 137.3(3) . . ?
N3 La2 C14 26.7(3) . . ?
N3 La2 C43 118.1(3) . . ?
N4 La2 Cl1 119.5(2) . . ?
N4 La2 Cl2 85.3(2) . . ?
N4 La2 C14 27.4(3) . . ?
N4 La2 C43 105.8(3) . . ?
N5 La2 Cl1 156.4(2) . . ?
N5 La2 Cl2 106.2(2) . . ?
N5 La2 N4 82.6(3) . . ?
N5 La2 C14 91.6(3) . . ?
N5 La2 C43 26.3(3) . . ?
N6 La2 Cl1 109.6(2) . . ?
N6 La2 Cl2 87.5(2) . . ?
N6 La2 O2 75.1(3) . . ?
N6 La2 N4 129.5(3) . . ?
N6 La2 N5 52.0(3) . . ?
N6 La2 C14 143.5(3) . . ?
N6 La2 C43 25.8(3) . . ?
C14 La2 C43 117.9(3) . . ?
Cl2 La3 C56 106.9(2) . . ?
Cl2 La3 C85 133.8(2) . . ?
Cl3 La3 Cl2 88.04(9) . . ?
Cl3 La3 C56 108.5(2) . . ?
Cl3 La3 C85 94.5(2) . . ?
O3 La3 Cl2 76.38(19) . . ?
O3 La3 Cl3 152.08(19) . . ?
O3 La3 N9 85.0(3) . . ?
O3 La3 C56 98.3(3) . . ?
O3 La3 C85 80.7(3) . . ?
N7 La3 Cl2 96.3(2) . . ?
N7 La3 Cl3 133.4(2) . . ?
N7 La3 O3 72.2(3) . . ?
N7 La3 N8 52.7(3) . . ?
N7 La3 N9 91.1(3) . . ?
N7 La3 N10 132.4(3) . . ?
N7 La3 C56 26.4(3) . . ?
N7 La3 C85 114.0(3) . . ?
N8 La3 Cl2 120.9(2) . . ?
N8 La3 Cl3 85.5(2) . . ?
N8 La3 O3 122.4(3) . . ?
N8 La3 N9 80.9(3) . . ?
N8 La3 C56 26.8(3) . . ?
N8 La3 C85 105.2(3) . . ?
N9 La3 Cl2 156.7(2) . . ?
N9 La3 Cl3 102.8(2) . . ?
N9 La3 C56 89.3(3) . . ?
N9 La3 C85 26.4(3) . . ?
N10 La3 Cl2 108.3(2) . . ?
N10 La3 Cl3 88.6(2) . . ?
N10 La3 O3 74.9(3) . . ?
N10 La3 N8 130.1(3) . . ?
N10 La3 N9 52.4(3) . . ?
N10 La3 C56 141.2(3) . . ?
N10 La3 C85 26.1(3) . . ?
C56 La3 C85 115.7(3) . . ?
Cl3 La4 C98 103.4(2) . . ?
Cl3 La4 C127 138.5(2) . . ?
Cl4 La4 Cl3 86.52(9) . . ?
Cl4 La4 C98 107.0(2) . . ?
Cl4 La4 C127 95.7(2) . . ?
O4 La4 Cl3 78.98(19) . . ?
O4 La4 Cl4 150.9(2) . . ?
O4 La4 C98 100.8(3) . . ?
O4 La4 C127 79.5(3) . . ?
N11 La4 Cl3 117.65(19) . . ?
N11 La4 Cl4 85.1(2) . . ?
N11 La4 O4 123.9(3) . . ?
N11 La4 N13 80.7(3) . . ?
N11 La4 C98 26.5(3) . . ?
N11 La4 C127 103.9(3) . . ?
N12 La4 Cl3 92.5(2) . . ?
N12 La4 Cl4 131.1(2) . . ?
N12 La4 O4 75.1(3) . . ?
N12 La4 N11 52.5(3) . . ?
N12 La4 N13 91.9(3) . . ?
N12 La4 N14 135.1(3) . . ?
N12 La4 C98 26.4(3) . . ?
N12 La4 C127 115.4(3) . . ?
N13 La4 Cl3 159.3(2) . . ?
N13 La4 Cl4 105.6(2) . . ?
N13 La4 O4 82.7(3) . . ?
N13 La4 C98 89.3(3) . . ?
N13 La4 C127 26.0(3) . . ?
N14 La4 Cl3 113.2(2) . . ?
N14 La4 Cl4 88.5(2) . . ?
N14 La4 O4 74.6(3) . . ?
N14 La4 N11 128.2(3) . . ?
N14 La4 N13 51.9(3) . . ?
N14 La4 C98 141.1(3) . . ?
N14 La4 C127 26.0(3) . . ?
C98 La4 C127 115.3(3) . . ?
La1 Cl1 La2 150.93(14) . . ?
La2 Cl2 La3 148.79(12) . . ?
La3 Cl3 La4 150.26(12) . . ?
La4 Cl4 La1 151.04(13) . . ?
C169 O1 La1 119.8(8) . . ?
C169 O1 C172 105.9(10) . . ?
C172 O1 La1 130.7(7) . . ?
C173 O2 La2 124.2(8) . . ?
C176 O2 La2 125.2(9) . . ?
C176 O2 C173 107.3(11) . . ?
C177 O3 La3 127.4(8) . . ?
C177 O3 C180 108.3(10) . . ?
C180 O3 La3 119.9(7) . . ?
C181 O4 La4 129.9(8) . . ?
C181 O4 C184 107.2(11) . . ?
C184 O4 La4 121.5(8) . . ?
C8 O5 C7 104.7(8) . . ?
C50 O6 C49 106.0(8) . . ?
C92 O7 C91 105.6(8) . . ?
C134 O8 C133 105.4(8) . . ?
C1 N1 La1 96.9(7) . . ?
C1 N1 C15 124.9(9) . . ?
C15 N1 La1 137.9(7) . . ?
C1 N2 La1 96.0(7) . . ?
C1 N2 C22 122.2(10) . . ?
C22 N2 La1 137.3(7) . . ?
C14 N3 La2 95.1(6) . . ?
C14 N3 C29 123.3(9) . . ?
C29 N3 La2 141.3(7) . . ?
C14 N4 La2 92.8(6) . . ?
C14 N4 C36 123.1(9) . . ?
C36 N4 La2 141.2(7) . . ?
C43 N5 La2 96.9(6) . . ?
C43 N5 C57 123.2(9) . . ?
C57 N5 La2 136.0(7) . . ?
C43 N6 La2 98.0(7) . . ?
C43 N6 C64 126.7(10) . . ?
C64 N6 La2 135.1(7) . . ?
C56 N7 La3 97.1(6) . . ?
C56 N7 C71 120.1(9) . . ?
C71 N7 La3 141.5(7) . . ?
C56 N8 La3 93.7(6) . . ?
C56 N8 C78 121.6(9) . . ?
C78 N8 La3 141.5(7) . . ?
C85 N9 La3 95.0(6) . . ?
C85 N9 C99 125.9(9) . . ?
C99 N9 La3 134.9(7) . . ?
C85 N10 La3 97.8(7) . . ?
C85 N10 C106 124.8(10) . . ?
C106 N10 La3 137.2(7) . . ?
C98 N11 La4 94.1(6) . . ?
C98 N11 C113 120.3(9) . . ?
C113 N11 La4 142.0(7) . . ?
C98 N12 La4 97.5(6) . . ?
C98 N12 C120 122.1(9) . . ?
C120 N12 La4 140.1(7) . . ?
C127 N13 La4 95.5(6) . . ?
C127 N13 C141 126.2(9) . . ?
C141 N13 La4 134.2(7) . . ?
C127 N14 La4 97.5(7) . . ?
C127 N14 C148 126.3(9) . . ?
C148 N14 La4 135.3(7) . . ?
C140 N15 La1 95.2(6) . . ?
C140 N15 C155 122.7(9) . . ?
C155 N15 La1 141.4(7) . . ?
C140 N16 La1 93.8(7) . . ?
C140 N16 C162 122.1(10) . . ?
C162 N16 La1 139.0(7) . . ?
N1 C1 La1 57.0(5) . . ?
N1 C1 N2 114.2(9) . . ?
N1 C1 C2 120.9(10) . . ?
N2 C1 La1 57.7(5) . . ?
N2 C1 C2 124.9(10) . . ?
C2 C1 La1 174.0(8) . . ?
C3 C2 C1 124.8(11) . . ?
C7 C2 C1 121.1(10) . . ?
C7 C2 C3 114.1(10) . . ?
C2 C3 H3 119.1 . . ?
C4 C3 C2 121.9(12) . . ?
C4 C3 H3 119.1 . . ?
C3 C4 H4 118.8 . . ?
C3 C4 C5 122.4(12) . . ?
C5 C4 H4 118.8 . . ?
C4 C5 H5 121.2 . . ?
C6 C5 C4 117.5(11) . . ?
C6 C5 H5 121.2 . . ?
C5 C6 C7 118.9(11) . . ?
C5 C6 C9 134.9(11) . . ?
C7 C6 C9 106.2(10) . . ?
O5 C7 C6 111.5(10) . . ?
C2 C7 O5 123.4(10) . . ?
C2 C7 C6 125.1(10) . . ?
O5 C8 C9 112.4(9) . . ?
C13 C8 O5 122.5(9) . . ?
C13 C8 C9 125.1(9) . . ?
C8 C9 C6 105.2(9) . . ?
C10 C9 C6 137.1(11) . . ?
C10 C9 C8 117.7(11) . . ?
C9 C10 H10 120.2 . . ?
C9 C10 C11 119.5(11) . . ?
C11 C10 H10 120.2 . . ?
C10 C11 H11 119.9 . . ?
C10 C11 C12 120.2(11) . . ?
C12 C11 H11 119.9 . . ?
C11 C12 H12 118.9 . . ?
C13 C12 C11 122.2(11) . . ?
C13 C12 H12 118.9 . . ?
C8 C13 C12 115.2(10) . . ?
C8 C13 C14 120.6(9) . . ?
C12 C13 C14 124.2(10) . . ?
N3 C14 La2 58.2(6) . . ?
N3 C14 N4 116.8(10) . . ?
N3 C14 C13 120.7(10) . . ?
N4 C14 La2 59.8(5) . . ?
N4 C14 C13 122.3(10) . . ?
C13 C14 La2 165.2(7) . . ?
C16 C15 N1 125.1(10) . . ?
C16 C15 C20 116.8(12) . . ?
C20 C15 N1 117.9(11) . . ?
C15 C16 H16 119.7 . . ?
C15 C16 C17 120.6(12) . . ?
C17 C16 H16 119.7 . . ?
C16 C17 H17 119.3 . . ?
C18 C17 C16 121.5(14) . . ?
C18 C17 H17 119.3 . . ?
C17 C18 C19 117.4(13) . . ?
C17 C18 C21 121.8(15) . . ?
C19 C18 C21 120.6(15) . . ?
C18 C19 H19 119.3 . . ?
C20 C19 C18 121.4(13) . . ?
C20 C19 H19 119.3 . . ?
C15 C20 H20 118.9 . . ?
C19 C20 C15 122.2(14) . . ?
C19 C20 H20 118.9 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 N2 124.0(11) . . ?
C23 C22 C27 117.3(12) . . ?
C27 C22 N2 118.6(11) . . ?
C22 C23 H23 119.9 . . ?
C24 C23 C22 120.3(13) . . ?
C24 C23 H23 119.9 . . ?
C23 C24 H24 119.6 . . ?
C23 C24 C25 120.9(15) . . ?
C25 C24 H24 119.6 . . ?
C24 C25 C28 119.6(18) . . ?
C26 C25 C24 118.6(13) . . ?
C26 C25 C28 121.8(18) . . ?
C25 C26 H26 119.9 . . ?
C27 C26 C25 120.2(15) . . ?
C27 C26 H26 119.9 . . ?
C22 C27 H27 118.7 . . ?
C26 C27 C22 122.6(15) . . ?
C26 C27 H27 118.7 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N3 C29 C30 119.7(10) . . ?
N3 C29 C34 123.0(10) . . ?
C30 C29 C34 117.0(11) . . ?
C29 C30 H30 119.3 . . ?
C31 C30 C29 121.4(12) . . ?
C31 C30 H30 119.3 . . ?
C30 C31 H31 118.7 . . ?
C30 C31 C32 122.7(13) . . ?
C32 C31 H31 118.7 . . ?
C31 C32 C35 124.4(14) . . ?
C33 C32 C31 116.8(12) . . ?
C33 C32 C35 118.8(14) . . ?
C32 C33 H33 119.3 . . ?
C32 C33 C34 121.4(12) . . ?
C34 C33 H33 119.3 . . ?
C29 C34 H34 119.7 . . ?
C33 C34 C29 120.7(11) . . ?
C33 C34 H34 119.7 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 N4 123.2(11) . . ?
C41 C36 N4 118.9(11) . . ?
C41 C36 C37 117.9(11) . . ?
C36 C37 H37 119.7 . . ?
C38 C37 C36 120.6(12) . . ?
C38 C37 H37 119.7 . . ?
C37 C38 H38 118.5 . . ?
C39 C38 C37 123.1(14) . . ?
C39 C38 H38 118.5 . . ?
C38 C39 C40 116.0(13) . . ?
C38 C39 C42 122.7(15) . . ?
C40 C39 C42 121.3(14) . . ?
C39 C40 H40 118.7 . . ?
C41 C40 C39 122.5(13) . . ?
C41 C40 H40 118.7 . . ?
C36 C41 C40 119.9(13) . . ?
C36 C41 H41 120.1 . . ?
C40 C41 H41 120.1 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N5 C43 La2 56.7(5) . . ?
N5 C43 C44 123.8(9) . . ?
N6 C43 La2 56.2(6) . . ?
N6 C43 N5 112.5(9) . . ?
N6 C43 C44 123.7(10) . . ?
C44 C43 La2 173.4(8) . . ?
C45 C44 C43 123.7(11) . . ?
C49 C44 C43 122.3(10) . . ?
C49 C44 C45 114.0(10) . . ?
C44 C45 H45 118.5 . . ?
C46 C45 C44 123.0(12) . . ?
C46 C45 H45 118.5 . . ?
C45 C46 H46 119.9 . . ?
C47 C46 C45 120.3(12) . . ?
C47 C46 H46 119.9 . . ?
C46 C47 H47 120.0 . . ?
C46 C47 C48 119.9(12) . . ?
C48 C47 H47 120.0 . . ?
C47 C48 C49 117.6(12) . . ?
C47 C48 C51 138.1(11) . . ?
C49 C48 C51 104.3(10) . . ?
O6 C49 C48 111.1(10) . . ?
C44 C49 O6 123.7(9) . . ?
C44 C49 C48 125.2(11) . . ?
O6 C50 C51 112.3(10) . . ?
O6 C50 C55 124.0(9) . . ?
C55 C50 C51 123.7(10) . . ?
C50 C51 C48 106.3(10) . . ?
C50 C51 C52 119.0(12) . . ?
C52 C51 C48 134.6(11) . . ?
C51 C52 H52 120.7 . . ?
C53 C52 C51 118.5(12) . . ?
C53 C52 H52 120.7 . . ?
C52 C53 H53 118.8 . . ?
C52 C53 C54 122.4(12) . . ?
C54 C53 H53 118.8 . . ?
C53 C54 H54 120.3 . . ?
C55 C54 C53 119.3(12) . . ?
C55 C54 H54 120.3 . . ?
C50 C55 C54 117.0(10) . . ?
C50 C55 C56 118.6(9) . . ?
C54 C55 C56 124.2(11) . . ?
N7 C56 La3 56.5(6) . . ?
N7 C56 N8 114.4(10) . . ?
N7 C56 C55 121.6(10) . . ?
N8 C56 La3 59.5(6) . . ?
N8 C56 C55 124.0(10) . . ?
C55 C56 La3 165.8(8) . . ?
C58 C57 N5 118.2(11) . . ?
C58 C57 C62 118.3(12) . . ?
C62 C57 N5 123.3(11) . . ?
C57 C58 H58 119.1 . . ?
C59 C58 C57 121.9(14) . . ?
C59 C58 H58 119.1 . . ?
C58 C59 H59 119.6 . . ?
C58 C59 C60 120.9(15) . . ?
C60 C59 H59 119.6 . . ?
C59 C60 C63 120.5(16) . . ?
C61 C60 C59 117.6(13) . . ?
C61 C60 C63 121.8(18) . . ?
C60 C61 H61 119.2 . . ?
C60 C61 C62 121.7(15) . . ?
C62 C61 H61 119.2 . . ?
C57 C62 C61 119.5(13) . . ?
C57 C62 H62 120.2 . . ?
C61 C62 H62 120.2 . . ?
C60 C63 H63A 109.5 . . ?
C60 C63 H63B 109.5 . . ?
C60 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
N6 C64 C65 118.8(10) . . ?
N6 C64 C69 125.1(10) . . ?
C69 C64 C65 115.8(10) . . ?
C64 C65 H65 119.5 . . ?
C66 C65 C64 121.0(12) . . ?
C66 C65 H65 119.5 . . ?
C65 C66 H66 118.1 . . ?
C67 C66 C65 123.7(13) . . ?
C67 C66 H66 118.1 . . ?
C66 C67 C68 115.3(12) . . ?
C66 C67 C70 123.3(13) . . ?
C68 C67 C70 121.4(12) . . ?
C67 C68 H68 118.4 . . ?
C69 C68 C67 123.2(13) . . ?
C69 C68 H68 118.4 . . ?
C64 C69 H69 119.5 . . ?
C68 C69 C64 121.1(12) . . ?
C68 C69 H69 119.5 . . ?
C67 C70 H70A 109.5 . . ?
C67 C70 H70B 109.5 . . ?
C67 C70 H70C 109.5 . . ?
H70A C70 H70B 109.5 . . ?
H70A C70 H70C 109.5 . . ?
H70B C70 H70C 109.5 . . ?
C72 C71 N7 119.9(10) . . ?
C72 C71 C76 117.7(10) . . ?
C76 C71 N7 121.9(11) . . ?
C71 C72 H72 119.0 . . ?
C73 C72 C71 122.0(12) . . ?
C73 C72 H72 119.0 . . ?
C72 C73 H73 119.7 . . ?
C72 C73 C74 120.7(13) . . ?
C74 C73 H73 119.7 . . ?
C73 C74 C77 122.0(14) . . ?
C75 C74 C73 116.5(12) . . ?
C75 C74 C77 121.5(13) . . ?
C74 C75 H75 119.3 . . ?
C76 C75 C74 121.4(13) . . ?
C76 C75 H75 119.3 . . ?
C71 C76 H76 119.2 . . ?
C75 C76 C71 121.6(13) . . ?
C75 C76 H76 119.2 . . ?
C74 C77 H77A 109.5 . . ?
C74 C77 H77B 109.5 . . ?
C74 C77 H77C 109.5 . . ?
H77A C77 H77B 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C79 C78 N8 119.4(11) . . ?
C79 C78 C83 119.3(11) . . ?
C83 C78 N8 121.2(10) . . ?
C78 C79 H79 119.5 . . ?
C78 C79 C80 120.9(13) . . ?
C80 C79 H79 119.5 . . ?
C79 C80 H80 118.8 . . ?
C79 C80 C81 122.4(15) . . ?
C81 C80 H80 118.8 . . ?
C80 C81 C84 122.8(17) . . ?
C82 C81 C80 118.2(13) . . ?
C82 C81 C84 119.0(16) . . ?
C81 C82 H82 119.2 . . ?
C81 C82 C83 121.6(14) . . ?
C83 C82 H82 119.2 . . ?
C78 C83 C82 117.5(13) . . ?
C78 C83 H83 121.3 . . ?
C82 C83 H83 121.3 . . ?
C81 C84 H84A 109.5 . . ?
C81 C84 H84B 109.5 . . ?
C81 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
N9 C85 La3 58.5(5) . . ?
N9 C85 C86 123.4(9) . . ?
N10 C85 La3 56.1(6) . . ?
N10 C85 N9 114.2(9) . . ?
N10 C85 C86 122.3(10) . . ?
C86 C85 La3 174.0(7) . . ?
C87 C86 C85 124.3(10) . . ?
C91 C86 C85 120.2(9) . . ?
C91 C86 C87 115.4(10) . . ?
C86 C87 H87 119.6 . . ?
C88 C87 C86 120.8(11) . . ?
C88 C87 H87 119.6 . . ?
C87 C88 H88 118.1 . . ?
C89 C88 C87 123.7(11) . . ?
C89 C88 H88 118.1 . . ?
C88 C89 H89 121.2 . . ?
C88 C89 C90 117.6(11) . . ?
C90 C89 H89 121.2 . . ?
C89 C90 C91 118.3(11) . . ?
C89 C90 C93 137.2(11) . . ?
C91 C90 C93 104.5(10) . . ?
O7 C91 C90 111.7(10) . . ?
C86 C91 O7 124.2(9) . . ?
C86 C91 C90 124.1(10) . . ?
O7 C92 C93 111.6(9) . . ?
C97 C92 O7 123.8(9) . . ?
C97 C92 C93 124.6(10) . . ?
C92 C93 C90 106.6(9) . . ?
C92 C93 C94 118.4(10) . . ?
C94 C93 C90 135.0(11) . . ?
C93 C94 H94 121.0 . . ?
C93 C94 C95 118.0(11) . . ?
C95 C94 H94 121.0 . . ?
C94 C95 H95 119.0 . . ?
C96 C95 C94 122.0(11) . . ?
C96 C95 H95 119.0 . . ?
C95 C96 H96 119.6 . . ?
C95 C96 C97 120.7(11) . . ?
C97 C96 H96 119.6 . . ?
C92 C97 C96 116.2(10) . . ?
C92 C97 C98 120.1(9) . . ?
C96 C97 C98 123.7(10) . . ?
N11 C98 La4 59.4(5) . . ?
N11 C98 N12 114.1(9) . . ?
N11 C98 C97 122.9(10) . . ?
N12 C98 La4 56.1(5) . . ?
N12 C98 C97 122.8(9) . . ?
C97 C98 La4 165.8(7) . . ?
N9 C99 C100 118.3(11) . . ?
N9 C99 C104 123.5(11) . . ?
C104 C99 C100 118.1(11) . . ?
C99 C100 H100 119.8 . . ?
C101 C100 C99 120.3(13) . . ?
C101 C100 H100 119.8 . . ?
C100 C101 H101 118.9 . . ?
C100 C101 C102 122.2(14) . . ?
C102 C101 H101 118.9 . . ?
C101 C102 C103 118.6(13) . . ?
C101 C102 C105 121.3(17) . . ?
C103 C102 C105 120.0(17) . . ?
C102 C103 H103 120.8 . . ?
C104 C103 C102 118.4(14) . . ?
C104 C103 H103 120.8 . . ?
C99 C104 H104 118.9 . . ?
C103 C104 C99 122.2(14) . . ?
C103 C104 H104 118.9 . . ?
C102 C105 H10A 109.5 . . ?
C102 C105 H10B 109.5 . . ?
C102 C105 H10C 109.5 . . ?
H10A C105 H10B 109.5 . . ?
H10A C105 H10C 109.5 . . ?
H10B C105 H10C 109.5 . . ?
N10 C106 C107 125.5(10) . . ?
N10 C106 C111 118.2(11) . . ?
C111 C106 C107 115.9(11) . . ?
C106 C107 H107 119.1 . . ?
C108 C107 C106 121.8(12) . . ?
C108 C107 H107 119.1 . . ?
C107 C108 H108 119.7 . . ?
C107 C108 C109 120.6(13) . . ?
C109 C108 H108 119.7 . . ?
C108 C109 C112 120.2(14) . . ?
C110 C109 C108 117.3(12) . . ?
C110 C109 C112 122.5(14) . . ?
C109 C110 H110 119.1 . . ?
C111 C110 C109 121.8(14) . . ?
C111 C110 H110 119.1 . . ?
C106 C111 H111 118.7 . . ?
C110 C111 C106 122.6(14) . . ?
C110 C111 H111 118.7 . . ?
C109 C112 H11A 109.5 . . ?
C109 C112 H11B 109.5 . . ?
C109 C112 H11C 109.5 . . ?
H11A C112 H11B 109.5 . . ?
H11A C112 H11C 109.5 . . ?
H11B C112 H11C 109.5 . . ?
C114 C113 N11 122.9(10) . . ?
C114 C113 C118 118.2(11) . . ?
C118 C113 N11 118.8(11) . . ?
C113 C114 H114 120.0 . . ?
C113 C114 C115 119.9(12) . . ?
C115 C114 H114 120.0 . . ?
C114 C115 H115 119.5 . . ?
C116 C115 C114 121.0(13) . . ?
C116 C115 H115 119.5 . . ?
C115 C116 C117 118.4(12) . . ?
C115 C116 C119 121.7(15) . . ?
C117 C116 C119 119.8(14) . . ?
C116 C117 H117 119.8 . . ?
C118 C117 C116 120.5(13) . . ?
C118 C117 H117 119.8 . . ?
C113 C118 H118 119.2 . . ?
C117 C118 C113 121.6(13) . . ?
C117 C118 H118 119.2 . . ?
C116 C119 H11D 109.5 . . ?
C116 C119 H11E 109.5 . . ?
C116 C119 H11F 109.5 . . ?
H11D C119 H11E 109.5 . . ?
H11D C119 H11F 109.5 . . ?
H11E C119 H11F 109.5 . . ?
C121 C120 N12 122.9(10) . . ?
C121 C120 C125 117.8(10) . . ?
C125 C120 N12 118.8(10) . . ?
C120 C121 H121 119.3 . . ?
C120 C121 C122 121.5(12) . . ?
C122 C121 H121 119.3 . . ?
C121 C122 H122 120.2 . . ?
C123 C122 C121 119.7(12) . . ?
C123 C122 H122 120.2 . . ?
C122 C123 C126 118.5(14) . . ?
C124 C123 C122 118.9(12) . . ?
C124 C123 C126 122.5(15) . . ?
C123 C124 H124 120.0 . . ?
C125 C124 C123 120.1(13) . . ?
C125 C124 H124 120.0 . . ?
C120 C125 H125 119.0 . . ?
C124 C125 C120 121.9(12) . . ?
C124 C125 H125 119.0 . . ?
C123 C126 H12A 109.5 . . ?
C123 C126 H12B 109.5 . . ?
C123 C126 H12C 109.5 . . ?
H12A C126 H12B 109.5 . . ?
H12A C126 H12C 109.5 . . ?
H12B C126 H12C 109.5 . . ?
N13 C127 La4 58.5(5) . . ?
N13 C127 N14 114.4(9) . . ?
N13 C127 C128 124.9(10) . . ?
N14 C127 La4 56.4(5) . . ?
N14 C127 C128 120.7(10) . . ?
C128 C127 La4 172.4(7) . . ?
C129 C128 C127 121.8(10) . . ?
C133 C128 C127 121.9(9) . . ?
C133 C128 C129 116.2(10) . . ?
C128 C129 H129 119.4 . . ?
C128 C129 C130 121.2(11) . . ?
C130 C129 H129 119.4 . . ?
C129 C130 H130 119.7 . . ?
C131 C130 C129 120.6(11) . . ?
C131 C130 H130 119.7 . . ?
C130 C131 H131 120.3 . . ?
C130 C131 C132 119.3(10) . . ?
C132 C131 H131 120.3 . . ?
C131 C132 C133 117.7(11) . . ?
C131 C132 C135 137.1(10) . . ?
C133 C132 C135 105.2(9) . . ?
O8 C133 C132 111.3(9) . . ?
C128 C133 O8 123.8(9) . . ?
C128 C133 C132 124.9(10) . . ?
O8 C134 C135 112.0(9) . . ?
C139 C134 O8 122.6(9) . . ?
C139 C134 C135 125.4(10) . . ?
C134 C135 C132 106.1(9) . . ?
C134 C135 C136 118.8(11) . . ?
C136 C135 C132 135.1(11) . . ?
C135 C136 H136 121.3 . . ?
C137 C136 C135 117.4(11) . . ?
C137 C136 H136 121.3 . . ?
C136 C137 H137 118.7 . . ?
C138 C137 C136 122.5(11) . . ?
C138 C137 H137 118.7 . . ?
C137 C138 H138 119.3 . . ?
C137 C138 C139 121.4(12) . . ?
C139 C138 H138 119.3 . . ?
C134 C139 C138 114.2(10) . . ?
C134 C139 C140 120.5(9) . . ?
C138 C139 C140 125.3(10) . . ?
N15 C140 La1 57.7(5) . . ?
N15 C140 C139 120.7(10) . . ?
N16 C140 La1 59.5(6) . . ?
N16 C140 N15 115.4(10) . . ?
N16 C140 C139 123.9(10) . . ?
C139 C140 La1 166.5(8) . . ?
C142 C141 N13 117.9(10) . . ?
C142 C141 C146 118.6(12) . . ?
C146 C141 N13 123.4(11) . . ?
C141 C142 H142 119.2 . . ?
C141 C142 C143 121.7(14) . . ?
C143 C142 H142 119.2 . . ?
C142 C143 H143 120.1 . . ?
C142 C143 C144 119.7(17) . . ?
C144 C143 H143 120.1 . . ?
C143 C144 C147 119.1(17) . . ?
C145 C144 C143 117.9(15) . . ?
C145 C144 C147 123.0(16) . . ?
C144 C145 H145 119.0 . . ?
C144 C145 C146 122.1(14) . . ?
C146 C145 H145 119.0 . . ?
C141 C146 H146 120.0 . . ?
C145 C146 C141 120.0(14) . . ?
C145 C146 H146 120.0 . . ?
C144 C147 H14A 109.5 . . ?
C144 C147 H14B 109.5 . . ?
C144 C147 H14C 109.5 . . ?
H14A C147 H14B 109.5 . . ?
H14A C147 H14C 109.5 . . ?
H14B C147 H14C 109.5 . . ?
N14 C148 C149 117.4(11) . . ?
N14 C148 C153 126.6(11) . . ?
C153 C148 C149 115.8(11) . . ?
C148 C149 H149 119.6 . . ?
C150 C149 C148 120.7(14) . . ?
C150 C149 H149 119.6 . . ?
C149 C150 H150 118.4 . . ?
C149 C150 C151 123.1(15) . . ?
C151 C150 H150 118.4 . . ?
C150 C151 C154 120.8(16) . . ?
C152 C151 C150 116.1(14) . . ?
C152 C151 C154 123.0(17) . . ?
C151 C152 H152 117.8 . . ?
C151 C152 C153 124.4(14) . . ?
C153 C152 H152 117.8 . . ?
C148 C153 H153 120.1 . . ?
C152 C153 C148 119.8(13) . . ?
C152 C153 H153 120.1 . . ?
C151 C154 H15A 109.5 . . ?
C151 C154 H15B 109.5 . . ?
C151 C154 H15C 109.5 . . ?
H15A C154 H15B 109.5 . . ?
H15A C154 H15C 109.5 . . ?
H15B C154 H15C 109.5 . . ?
C156 C155 N15 119.7(10) . . ?
C156 C155 C160 116.6(11) . . ?
C160 C155 N15 123.2(11) . . ?
C155 C156 H156 118.6 . . ?
C155 C156 C157 122.8(12) . . ?
C157 C156 H156 118.6 . . ?
C156 C157 H157 119.9 . . ?
C158 C157 C156 120.2(13) . . ?
C158 C157 H157 119.9 . . ?
C157 C158 C159 117.0(12) . . ?
C157 C158 C161 120.3(15) . . ?
C159 C158 C161 122.6(14) . . ?
C158 C159 H159 118.9 . . ?
C160 C159 C158 122.2(12) . . ?
C160 C159 H159 118.9 . . ?
C155 C160 H160 119.5 . . ?
C159 C160 C155 121.1(12) . . ?
C159 C160 H160 119.5 . . ?
C158 C161 H16A 109.5 . . ?
C158 C161 H16B 109.5 . . ?
C158 C161 H16C 109.5 . . ?
H16A C161 H16B 109.5 . . ?
H16A C161 H16C 109.5 . . ?
H16B C161 H16C 109.5 . . ?
C163 C162 N16 119.5(12) . . ?
C167 C162 N16 121.6(11) . . ?
C167 C162 C163 118.9(12) . . ?
C162 C163 H163 120.2 . . ?
C164 C163 C162 119.7(14) . . ?
C164 C163 H163 120.2 . . ?
C163 C164 H164 118.1 . . ?
C163 C164 C165 123.9(15) . . ?
C165 C164 H164 118.1 . . ?
C164 C165 C166 117.0(13) . . ?
C164 C165 C168 123.5(16) . . ?
C166 C165 C168 119.5(16) . . ?
C165 C166 H166 119.2 . . ?
C165 C166 C167 121.6(13) . . ?
C167 C166 H166 119.2 . . ?
C162 C167 C166 118.9(13) . . ?
C162 C167 H167 120.6 . . ?
C166 C167 H167 120.6 . . ?
C165 C168 H16D 109.5 . . ?
C165 C168 H16E 109.5 . . ?
C165 C168 H16F 109.5 . . ?
H16D C168 H16E 109.5 . . ?
H16D C168 H16F 109.5 . . ?
H16E C168 H16F 109.5 . . ?
O1 C169 H16G 110.3 . . ?
O1 C169 H16H 110.3 . . ?
O1 C169 H16I 109.0 . . ?
O1 C169 H16J 109.0 . . ?
H16G C169 H16H 108.6 . . ?
H16I C169 H16J 107.8 . . ?
C248 C169 O1 113.1(19) . . ?
C248 C169 H16I 109.0 . . ?
C248 C169 H16J 109.0 . . ?
C170 C169 O1 107.0(15) . . ?
C170 C169 H16G 110.3 . . ?
C170 C169 H16H 110.3 . . ?
O1 C172 H17A 109.7 . . ?
O1 C172 H17B 109.7 . . ?
O1 C172 H17C 111.9 . . ?
O1 C172 H17D 111.9 . . ?
O1 C172 C249 99.4(18) . . ?
H17A C172 H17B 108.2 . . ?
H17C C172 H17D 109.6 . . ?
C249 C172 H17C 111.9 . . ?
C249 C172 H17D 111.9 . . ?
C171 C172 O1 109.8(17) . . ?
C171 C172 H17A 109.7 . . ?
C171 C172 H17B 109.7 . . ?
O2 C173 H17E 109.4 . . ?
O2 C173 H17F 109.4 . . ?
O2 C173 H17G 112.9 . . ?
O2 C173 H17H 112.9 . . ?
O2 C173 C250 94(3) . . ?
O2 C173 C174 111.2(15) . . ?
H17E C173 H17F 108.0 . . ?
H17G C173 H17H 110.3 . . ?
C250 C173 H17G 112.9 . . ?
C250 C173 H17H 112.9 . . ?
C174 C173 H17E 109.4 . . ?
C174 C173 H17F 109.4 . . ?
O2 C176 H17K 107.2 . . ?
O2 C176 H17L 107.2 . . ?
O2 C176 H17I 111.3 . . ?
O2 C176 H17J 111.3 . . ?
O2 C176 C175 102.4(16) . . ?
H17K C176 H17L 106.9 . . ?
H17I C176 H17J 109.2 . . ?
C251 C176 O2 120(3) . . ?
C251 C176 H17K 107.2 . . ?
C251 C176 H17L 107.2 . . ?
C175 C176 H17I 111.3 . . ?
C175 C176 H17J 111.3 . . ?
O3 C177 H17M 110.2 . . ?
O3 C177 H17N 110.2 . . ?
O3 C177 C178 107.4(12) . . ?
H17M C177 H17N 108.5 . . ?
C178 C177 H17M 110.2 . . ?
C178 C177 H17N 110.2 . . ?
C177 C178 H17O 110.9 . . ?
C177 C178 H17P 110.9 . . ?
C177 C178 C179 104.0(12) . . ?
H17O C178 H17P 109.0 . . ?
C179 C178 H17O 110.9 . . ?
C179 C178 H17P 110.9 . . ?
C178 C179 H17Q 111.0 . . ?
C178 C179 H17R 111.0 . . ?
H17Q C179 H17R 109.0 . . ?
C180 C179 C178 103.7(14) . . ?
C180 C179 H17Q 111.0 . . ?
C180 C179 H17R 111.0 . . ?
O3 C180 H18A 110.2 . . ?
O3 C180 H18B 110.2 . . ?
C179 C180 O3 107.4(13) . . ?
C179 C180 H18A 110.2 . . ?
C179 C180 H18B 110.2 . . ?
H18A C180 H18B 108.5 . . ?
O4 C181 H18E 111.0 . . ?
O4 C181 H18F 111.0 . . ?
O4 C181 H18C 110.7 . . ?
O4 C181 H18D 110.7 . . ?
O4 C181 C252 104(2) . . ?
O4 C181 C182 105(2) . . ?
H18E C181 H18F 109.0 . . ?
H18C C181 H18D 108.8 . . ?
C252 C181 H18E 111.0 . . ?
C252 C181 H18F 111.0 . . ?
C182 C181 H18C 110.7 . . ?
C182 C181 H18D 110.7 . . ?
O4 C184 H18G 110.5 . . ?
O4 C184 H18H 110.5 . . ?
H18G C184 H18H 108.7 . . ?
C253 C184 O4 106.3(14) . . ?
C253 C184 H18G 110.5 . . ?
C253 C184 H18H 110.5 . . ?
C184 C253 H25C 109.1 . . ?
C184 C253 H25D 109.1 . . ?
C184 C253 H25A 111.8 . . ?
C184 C253 H25B 111.8 . . ?
C184 C253 C182 100(2) . . ?
H25C C253 H25D 107.9 . . ?
H25A C253 H25B 109.5 . . ?
C252 C253 C184 112(3) . . ?
C252 C253 H25C 109.1 . . ?
C252 C253 H25D 109.1 . . ?
C182 C253 H25A 111.8 . . ?
C182 C253 H25B 111.8 . . ?
C169 C248 H24A 110.9 . . ?
C169 C248 H24B 110.9 . . ?
C169 C248 C249 104(3) . . ?
H24A C248 H24B 109.0 . . ?
C249 C248 H24A 110.9 . . ?
C249 C248 H24B 110.9 . . ?
C172 C249 H24C 109.8 . . ?
C172 C249 H24D 109.8 . . ?
C248 C249 C172 109(3) . . ?
C248 C249 H24C 109.8 . . ?
C248 C249 H24D 109.8 . . ?
H24C C249 H24D 108.3 . . ?
C173 C250 H25E 110.9 . . ?
C173 C250 H25F 110.9 . . ?
C173 C250 C251 104(4) . . ?
H25E C250 H25F 109.0 . . ?
C251 C250 H25E 110.9 . . ?
C251 C250 H25F 110.9 . . ?
C176 C251 C250 84(4) . . ?
C176 C251 H25G 114.6 . . ?
C176 C251 H25H 114.6 . . ?
C250 C251 H25G 114.6 . . ?
C250 C251 H25H 114.6 . . ?
H25G C251 H25H 111.7 . . ?
C181 C252 H25I 110.9 . . ?
C181 C252 H25J 110.9 . . ?
C253 C252 C181 104(4) . . ?
C253 C252 H25I 110.9 . . ?
C253 C252 H25J 110.9 . . ?
H25I C252 H25J 108.9 . . ?
H26A C261 H26B 109.5 . . ?
H26A C261 H26C 109.5 . . ?
H26B C261 H26C 109.5 . . ?
C262 C261 H26A 109.5 . . ?
C262 C261 H26B 109.5 . . ?
C262 C261 H26C 109.5 . . ?
C263 C262 C261 117(3) . . ?
C267 C262 C261 124(3) . . ?
C267 C262 C263 119(3) . . ?
C262 C263 H263 122.0 . . ?
C264 C263 C262 116(3) . . ?
C264 C263 H263 122.0 . . ?
C263 C264 H264 118.0 . . ?
C265 C264 C263 124(3) . . ?
C265 C264 H264 118.0 . . ?
C264 C265 H265 120.7 . . ?
C266 C265 C264 119(3) . . ?
C266 C265 H265 120.7 . . ?
C265 C266 H266 121.3 . . ?
C265 C266 C267 117(3) . . ?
C267 C266 H266 121.3 . . ?
C262 C267 C266 124(3) . . ?
C262 C267 H267 117.9 . . ?
C266 C267 H267 117.9 . . ?
H27A C275 H27B 109.5 . . ?
H27A C275 H27C 109.5 . . ?
H27B C275 H27C 109.5 . . ?
C276 C275 H27A 109.5 . . ?
C276 C275 H27B 109.5 . . ?
C276 C275 H27C 109.5 . . ?
C277 C276 C275 124(3) . . ?
C281 C276 C275 120(3) . . ?
C281 C276 C277 116(3) . . ?
C276 C277 H277 120.3 . . ?
C278 C277 C276 119(3) . . ?
C278 C277 H277 120.3 . . ?
C277 C278 H278 118.6 . . ?
C279 C278 C277 123(3) . . ?
C279 C278 H278 118.6 . . ?
C278 C279 H279 120.9 . . ?
C280 C279 C278 118(3) . . ?
C280 C279 H279 120.9 . . ?
C279 C280 H280 120.8 . . ?
C281 C280 C279 118(3) . . ?
C281 C280 H280 120.8 . . ?
C276 C281 H281 117.6 . . ?
C280 C281 C276 125(3) . . ?
C280 C281 H281 117.6 . . ?
H18K C185 H18L 109.5 . . ?
H18K C185 H18M 109.5 . . ?
H18L C185 H18M 109.5 . . ?
C186 C185 H18K 109.5 . . ?
C186 C185 H18L 109.5 . . ?
C186 C185 H18M 109.5 . . ?
C187 C186 C185 112(3) . . ?
C191 C186 C185 127(3) . . ?
C191 C186 C187 121(3) . . ?
C186 C187 H187 121.6 . . ?
C188 C187 C186 117(3) . . ?
C188 C187 H187 121.6 . . ?
C187 C188 H188 116.5 . . ?
C187 C188 C189 127(3) . . ?
C189 C188 H188 116.5 . . ?
C188 C189 H189 126.2 . . ?
C190 C189 C188 108(3) . . ?
C190 C189 H189 126.2 . . ?
C189 C190 H190 116.2 . . ?
C189 C190 C191 128(3) . . ?
C191 C190 H190 116.2 . . ?
C186 C191 C190 118(3) . . ?
C186 C191 H191 121.1 . . ?
C190 C191 H191 121.1 . . ?
H28D C282 H28E 109.5 . . ?
H28D C282 H28F 109.5 . . ?
H28E C282 H28F 109.5 . . ?
C283 C282 H28D 109.5 . . ?
C283 C282 H28E 109.5 . . ?
C283 C282 H28F 109.5 . . ?
C284 C283 C282 122(4) . . ?
C288 C283 C282 120(4) . . ?
C288 C283 C284 118(4) . . ?
C283 C284 H284 119.0 . . ?
C285 C284 C283 122(4) . . ?
C285 C284 H284 119.0 . . ?
C284 C285 H285 120.8 . . ?
C284 C285 C286 118(4) . . ?
C286 C285 H285 120.8 . . ?
C285 C286 H286 120.4 . . ?
C285 C286 C287 119(4) . . ?
C287 C286 H286 120.4 . . ?
C286 C287 H287 119.6 . . ?
C288 C287 C286 121(4) . . ?
C288 C287 H287 119.6 . . ?
C283 C288 H288 119.9 . . ?
C287 C288 C283 120(4) . . ?
C287 C288 H288 119.9 . . ?
H19A C192 H19B 109.5 . . ?
H19A C192 H19C 109.5 . . ?
H19B C192 H19C 109.5 . . ?
C193 C192 H19A 109.5 . . ?
C193 C192 H19B 109.5 . . ?
C193 C192 H19C 109.5 . . ?
C194 C193 C192 126(2) . . ?
C194 C193 C198 119(2) . . ?
C198 C193 C192 114(2) . . ?
C193 C194 H194 120.6 . . ?
C193 C194 C195 119(2) . . ?
C195 C194 H194 120.6 . . ?
C194 C195 H195 123.8 . . ?
C196 C195 C194 112(3) . . ?
C196 C195 H195 123.8 . . ?
C195 C196 H196 114.7 . . ?
C195 C196 C197 131(3) . . ?
C197 C196 H196 114.7 . . ?
C196 C197 H197 123.4 . . ?
C198 C197 C196 113(3) . . ?
C198 C197 H197 123.4 . . ?
C193 C198 H198 117.4 . . ?
C197 C198 C193 125(2) . . ?
C197 C198 H198 117.4 . . ?
H26D C268 H26E 109.5 . . ?
H26D C268 H26F 109.5 . . ?
H26E C268 H26F 109.5 . . ?
C269 C268 H26D 109.5 . . ?
C269 C268 H26E 109.5 . . ?
C269 C268 H26F 109.5 . . ?
C270 C269 C268 120(3) . . ?
C270 C269 C274 120.0 . . ?
C274 C269 C268 120(3) . . ?
C269 C270 H270 120.0 . . ?
C269 C270 C271 120.0 . . ?
C271 C270 H270 120.0 . . ?
C270 C271 H271 120.0 . . ?
C270 C271 C272 120.0 . . ?
C272 C271 H271 120.0 . . ?
C271 C272 H272 120.0 . . ?
C271 C272 C273 120.0 . . ?
C273 C272 H272 120.0 . . ?
C272 C273 H273 120.0 . . ?
C274 C273 C272 120.0 . . ?
C274 C273 H273 120.0 . . ?
C269 C274 H274 120.0 . . ?
C273 C274 C269 120.0 . . ?
C273 C274 H274 120.0 . . ?
H19D C199 H19E 109.5 . . ?
H19D C199 H19F 109.5 . . ?
H19E C199 H19F 109.5 . . ?
C200 C199 H19D 109.5 . . ?
C200 C199 H19E 109.5 . . ?
C200 C199 H19F 109.5 . . ?
C201 C200 C199 120(3) . . ?
C201 C200 C205 130(3) . . ?
C205 C200 C199 110(2) . . ?
C200 C201 H201 117.8 . . ?
C200 C201 C202 124(3) . . ?
C202 C201 H201 117.8 . . ?
C201 C202 H202 125.3 . . ?
C201 C202 C203 109(3) . . ?
C203 C202 H202 125.3 . . ?
C202 C203 H203 121.3 . . ?
C204 C203 C202 117(3) . . ?
C204 C203 H203 121.3 . . ?
C203 C204 H204 114.2 . . ?
C203 C204 C205 132(3) . . ?
C205 C204 H204 114.2 . . ?
C200 C205 C204 106(2) . . ?
C200 C205 H205 126.9 . . ?
C204 C205 H205 126.9 . . ?
H20A C206 H20B 109.5 . . ?
H20A C206 H20C 109.5 . . ?
H20B C206 H20C 109.5 . . ?
C207 C206 H20A 109.5 . . ?
C207 C206 H20B 109.5 . . ?
C207 C206 H20C 109.5 . . ?
C208 C207 C206 112(3) . . ?
C212 C207 C206 126(3) . . ?
C212 C207 C208 122(3) . . ?
C207 C208 H208 125.2 . . ?
C209 C208 C207 110(3) . . ?
C209 C208 H208 125.2 . . ?
C208 C209 H209 118.0 . . ?
C208 C209 C210 124(3) . . ?
C210 C209 H209 118.0 . . ?
C209 C210 H210 116.5 . . ?
C211 C210 C209 127(4) . . ?
C211 C210 H210 116.5 . . ?
C210 C211 H211 126.5 . . ?
C210 C211 C212 107(3) . . ?
C212 C211 H211 126.5 . . ?
C207 C212 C211 130(3) . . ?
C207 C212 H212 115.1 . . ?
C211 C212 H212 115.1 . . ?
H25K C254 H25L 109.5 . . ?
H25K C254 H25M 109.5 . . ?
H25L C254 H25M 109.5 . . ?
C255 C254 H25K 109.5 . . ?
C255 C254 H25L 109.5 . . ?
C255 C254 H25M 109.5 . . ?
C256 C255 C254 116(3) . . ?
C260 C255 C254 119(3) . . ?
C260 C255 C256 124(3) . . ?
C255 C256 H256 124.2 . . ?
C255 C256 C257 112(3) . . ?
C257 C256 H256 124.2 . . ?
C256 C257 H257 115.8 . . ?
C258 C257 C256 128(3) . . ?
C258 C257 H257 115.8 . . ?
C257 C258 H258 122.5 . . ?
C257 C258 C259 115(3) . . ?
C259 C258 H258 122.5 . . ?
C258 C259 H259 120.5 . . ?
C260 C259 C258 119(3) . . ?
C260 C259 H259 120.5 . . ?
C255 C260 C259 121(3) . . ?
C255 C260 H260 119.7 . . ?
C259 C260 H260 119.7 . . ?
H21D C213 H21E 109.5 . . ?
H21D C213 H21F 109.5 . . ?
H21E C213 H21F 109.5 . . ?
C214 C213 H21D 109.5 . . ?
C214 C213 H21E 109.5 . . ?
C214 C213 H21F 109.5 . . ?
C238 C239 H239 121.2 . . ?
C240 C239 H239 121.2 . . ?
C240 C239 C238 118(3) . . ?
C176 C175 H17S 109.7 . . ?
C176 C175 H17T 109.7 . . ?
H17S C175 H17T 108.2 . . ?
C174 C175 C176 110(2) . . ?
C174 C175 H17S 109.7 . . ?
C174 C175 H17T 109.7 . . ?
C169 C170 H17U 110.9 . . ?
C169 C170 H17V 110.9 . . ?
C169 C170 C171 104(2) . . ?
H17U C170 H17V 109.0 . . ?
C171 C170 H17U 110.9 . . ?
C171 C170 H17V 110.9 . . ?
C242 C243 H243 119.3 . . ?
C244 C243 H243 119.3 . . ?
C244 C243 C242 121(3) . . ?
C173 C174 C175 97(2) . . ?
C173 C174 H17W 112.4 . . ?
C173 C174 H17X 112.4 . . ?
C175 C174 H17W 112.4 . . ?
C175 C174 H17X 112.4 . . ?
H17W C174 H17X 110.0 . . ?
C236 C237 H237 118.7 . . ?
C238 C237 H237 118.7 . . ?
C238 C237 C236 123(4) . . ?
H24E C241 H24F 109.5 . . ?
H24E C241 H24G 109.5 . . ?
H24F C241 H24G 109.5 . . ?
C242 C241 H24E 109.5 . . ?
C242 C241 H24F 109.5 . . ?
C242 C241 H24G 109.5 . . ?
C232 C231 H231 120.0 . . ?
C232 C231 C230 120.0 . . ?
C230 C231 H231 120.0 . . ?
C231 C232 H232 120.0 . . ?
C233 C232 C231 120.0 . . ?
C233 C232 H232 120.0 . . ?
C232 C233 H233 120.0 . . ?
C232 C233 C228 120.0 . . ?
C228 C233 H233 120.0 . . ?
C233 C228 C227 117(3) . . ?
C229 C228 C233 120.0 . . ?
C229 C228 C227 122(3) . . ?
C228 C229 H229 120.0 . . ?
C228 C229 C230 120.0 . . ?
C230 C229 H229 120.0 . . ?
C231 C230 H230 120.0 . . ?
C229 C230 C231 120.0 . . ?
C229 C230 H230 120.0 . . ?
C244 C245 H245 121.0 . . ?
C244 C245 C246 118(3) . . ?
C246 C245 H245 121.0 . . ?
C181 C182 C253 104(4) . . ?
C181 C182 H18I 110.9 . . ?
C181 C182 H18J 110.9 . . ?
C253 C182 H18I 110.9 . . ?
C253 C182 H18J 110.9 . . ?
H18I C182 H18J 108.9 . . ?
C236 C235 C234 120(3) . . ?
C240 C235 C234 120(3) . . ?
C240 C235 C236 120(3) . . ?
C172 C171 C170 104(2) . . ?
C172 C171 H17Y 110.9 . . ?
C172 C171 H 110.9 . . ?
C170 C171 H17Y 110.9 . . ?
C170 C171 H 110.9 . . ?
H17Y C171 H 108.9 . . ?
C217 C216 H216 114.9 . . ?
C217 C216 C215 130(2) . . ?
C215 C216 H216 114.9 . . ?
C216 C217 H217 121.9 . . ?
C218 C217 C216 116(3) . . ?
C218 C217 H217 121.9 . . ?
C235 C234 H23A 109.5 . . ?
C235 C234 H23B 109.5 . . ?
C235 C234 H23C 109.5 . . ?
H23A C234 H23B 109.5 . . ?
H23A C234 H23C 109.5 . . ?
H23B C234 H23C 109.5 . . ?
C217 C218 H218 122.8 . . ?
C217 C218 C219 114(3) . . ?
C219 C218 H218 122.8 . . ?
C237 C236 C235 122(3) . . ?
C237 C236 H236 119.2 . . ?
C235 C236 H236 119.2 . . ?
C218 C219 H219 116.1 . . ?
C214 C219 C218 128(3) . . ?
C214 C219 H219 116.1 . . ?
C239 C238 H238 121.0 . . ?
C237 C238 C239 118(4) . . ?
C237 C238 H238 121.0 . . ?
H22D C220 H22E 109.5 . . ?
H22D C220 H22F 109.5 . . ?
H22E C220 H22F 109.5 . . ?
C221 C220 H22D 109.5 . . ?
C221 C220 H22E 109.5 . . ?
C221 C220 H22F 109.5 . . ?
C239 C240 H240 119.7 . . ?
C235 C240 C239 121(3) . . ?
C235 C240 H240 119.7 . . ?
C222 C221 C220 118(3) . . ?
C226 C221 C220 117(3) . . ?
C226 C221 C222 125(3) . . ?
C241 C242 C243 140(5) . . ?
C241 C242 C247 99(5) . . ?
C247 C242 C243 120(3) . . ?
C221 C222 H222 121.2 . . ?
C223 C222 C221 118(3) . . ?
C223 C222 H222 121.2 . . ?
C243 C244 C245 120(3) . . ?
C243 C244 H244 119.9 . . ?
C245 C244 H244 119.9 . . ?
C222 C223 H223 121.4 . . ?
C224 C223 C222 117(3) . . ?
C224 C223 H223 121.4 . . ?
C245 C246 H246 118.6 . . ?
C245 C246 C247 123(3) . . ?
C247 C246 H246 118.6 . . ?
C223 C224 H224 117.1 . . ?
C223 C224 C225 126(3) . . ?
C225 C224 H224 117.1 . . ?
C213 C214 C219 119(3) . . ?
C213 C214 C215 120(3) . . ?
C219 C214 C215 121(3) . . ?
C224 C225 H225 121.0 . . ?
C226 C225 C224 118(3) . . ?
C226 C225 H225 121.0 . . ?
C216 C215 H215 124.9 . . ?
C214 C215 C216 110(2) . . ?
C214 C215 H215 124.9 . . ?
C221 C226 H226 122.2 . . ?
C225 C226 C221 116(3) . . ?
C225 C226 H226 122.2 . . ?
C228 C227 H22A 109.5 . . ?
C228 C227 H22B 109.5 . . ?
C228 C227 H22C 109.5 . . ?
H22A C227 H22B 109.5 . . ?
H22A C227 H22C 109.5 . . ?
H22B C227 H22C 109.5 . . ?
C242 C247 C246 117(3) . . ?
C242 C247 H247 121.5 . . ?
C246 C247 H247 121.5 . . ?

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
La1 O1 C169 C248 -168(2) . . . . ?
La1 O1 C169 C170 129.9(15) . . . . ?
La1 O1 C172 C249 178(2) . . . . ?
La1 O1 C172 C171 -137(2) . . . . ?
La1 N1 C1 N2 -8.3(10) . . . . ?
La1 N1 C1 C2 173.4(9) . . . . ?
La1 N1 C15 C16 131.7(11) . . . . ?
La1 N1 C15 C20 -42.7(17) . . . . ?
La1 N2 C1 N1 8.3(10) . . . . ?
La1 N2 C1 C2 -173.5(10) . . . . ?
La1 N2 C22 C23 110.6(13) . . . . ?
La1 N2 C22 C27 -65.8(15) . . . . ?
La1 N15 C140 N16 15.2(10) . . . . ?
La1 N15 C140 C139 -164.3(9) . . . . ?
La1 N15 C155 C156 39.7(17) . . . . ?
La1 N15 C155 C160 -132.5(11) . . . . ?
La1 N16 C140 N15 -14.9(10) . . . . ?
La1 N16 C140 C139 164.6(9) . . . . ?
La1 N16 C162 C163 86.2(15) . . . . ?
La1 N16 C162 C167 -92.5(14) . . . . ?
La2 O2 C173 C250 -178(2) . . . . ?
La2 O2 C173 C174 -132.3(16) . . . . ?
La2 O2 C176 C251 137(3) . . . . ?
La2 O2 C176 C175 154(2) . . . . ?
La2 N3 C14 N4 -12.5(10) . . . . ?
La2 N3 C14 C13 162.7(9) . . . . ?
La2 N3 C29 C30 -39.3(19) . . . . ?
La2 N3 C29 C34 134.2(11) . . . . ?
La2 N4 C14 N3 12.3(10) . . . . ?
La2 N4 C14 C13 -162.8(9) . . . . ?
La2 N4 C36 C37 99.0(14) . . . . ?
La2 N4 C36 C41 -78.5(16) . . . . ?
La2 N5 C43 N6 -7.2(10) . . . . ?
La2 N5 C43 C44 172.1(9) . . . . ?
La2 N5 C57 C58 61.4(16) . . . . ?
La2 N5 C57 C62 -113.5(12) . . . . ?
La2 N6 C43 N5 7.3(10) . . . . ?
La2 N6 C43 C44 -172.0(9) . . . . ?
La2 N6 C64 C65 41.6(16) . . . . ?
La2 N6 C64 C69 -132.0(11) . . . . ?
La3 O3 C177 C178 -144.4(12) . . . . ?
La3 O3 C180 C179 130.5(12) . . . . ?
La3 N7 C56 N8 14.5(10) . . . . ?
La3 N7 C56 C55 -163.2(9) . . . . ?
La3 N7 C71 C72 40.5(18) . . . . ?
La3 N7 C71 C76 -131.3(11) . . . . ?
La3 N8 C56 N7 -14.0(10) . . . . ?
La3 N8 C56 C55 163.6(9) . . . . ?
La3 N8 C78 C79 77.2(16) . . . . ?
La3 N8 C78 C83 -99.0(13) . . . . ?
La3 N9 C85 N10 7.1(9) . . . . ?
La3 N9 C85 C86 -173.3(9) . . . . ?
La3 N9 C99 C100 -62.6(14) . . . . ?
La3 N9 C99 C104 113.7(12) . . . . ?
La3 N10 C85 N9 -7.2(10) . . . . ?
La3 N10 C85 C86 173.1(8) . . . . ?
La3 N10 C106 C107 133.0(10) . . . . ?
La3 N10 C106 C111 -38.9(15) . . . . ?
La4 O4 C181 C252 -169(3) . . . . ?
La4 O4 C181 C182 160(3) . . . . ?
La4 O4 C184 C253 172.2(14) . . . . ?
La4 N11 C98 N12 12.7(9) . . . . ?
La4 N11 C98 C97 -163.5(9) . . . . ?
La4 N11 C113 C114 94.2(14) . . . . ?
La4 N11 C113 C118 -83.1(14) . . . . ?
La4 N12 C98 N11 -13.2(10) . . . . ?
La4 N12 C98 C97 163.1(8) . . . . ?
La4 N12 C120 C121 125.2(12) . . . . ?
La4 N12 C120 C125 -46.8(16) . . . . ?
La4 N13 C127 N14 -7.9(10) . . . . ?
La4 N13 C127 C128 171.8(9) . . . . ?
La4 N13 C141 C142 59.8(16) . . . . ?
La4 N13 C141 C146 -115.5(12) . . . . ?
La4 N14 C127 N13 8.1(10) . . . . ?
La4 N14 C127 C128 -171.6(8) . . . . ?
La4 N14 C148 C149 41.3(16) . . . . ?
La4 N14 C148 C153 -133.5(11) . . . . ?
O1 C169 C248 C249 -22(4) . . . . ?
O1 C169 C170 C171 27(3) . . . . ?
O1 C172 C249 C248 12(5) . . . . ?
O1 C172 C171 C170 -5(4) . . . . ?
O2 C173 C250 C251 42(4) . . . . ?
O2 C173 C174 C175 -35(3) . . . . ?
O2 C176 C251 C250 45(4) . . . . ?
O2 C176 C175 C174 -16(4) . . . . ?
O3 C177 C178 C179 7(2) . . . . ?
O4 C181 C252 C253 -22(5) . . . . ?
O4 C181 C182 C253 29(4) . . . . ?
O4 C184 C253 C252 5(4) . . . . ?
O4 C184 C253 C182 37(3) . . . . ?
O5 C8 C9 C6 -0.4(13) . . . . ?
O5 C8 C9 C10 -178.2(11) . . . . ?
O5 C8 C13 C12 177.0(10) . . . . ?
O5 C8 C13 C14 -1.0(16) . . . . ?
O6 C50 C51 C48 0.3(13) . . . . ?
O6 C50 C51 C52 179.2(10) . . . . ?
O6 C50 C55 C54 -179.1(10) . . . . ?
O6 C50 C55 C56 6.3(16) . . . . ?
O7 C92 C93 C90 -0.2(12) . . . . ?
O7 C92 C93 C94 -177.9(10) . . . . ?
O7 C92 C97 C96 177.7(10) . . . . ?
O7 C92 C97 C98 -0.7(16) . . . . ?
O8 C134 C135 C132 -1.1(13) . . . . ?
O8 C134 C135 C136 178.4(10) . . . . ?
O8 C134 C139 C138 -177.7(10) . . . . ?
O8 C134 C139 C140 1.7(17) . . . . ?
N1 C1 C2 C3 118.7(13) . . . . ?
N1 C1 C2 C7 -61.6(16) . . . . ?
N1 C15 C16 C17 -176.2(12) . . . . ?
N1 C15 C20 C19 177.4(13) . . . . ?
N2 C1 C2 C3 -59.4(18) . . . . ?
N2 C1 C2 C7 120.3(13) . . . . ?
N2 C22 C23 C24 -177.4(12) . . . . ?
N2 C22 C27 C26 178.7(14) . . . . ?
N3 C29 C30 C31 174.4(13) . . . . ?
N3 C29 C34 C33 -174.9(11) . . . . ?
N4 C36 C37 C38 179.4(12) . . . . ?
N4 C36 C41 C40 179.5(13) . . . . ?
N5 C43 C44 C45 55.4(16) . . . . ?
N5 C43 C44 C49 -122.0(12) . . . . ?
N5 C57 C58 C59 -175.0(14) . . . . ?
N5 C57 C62 C61 175.3(12) . . . . ?
N6 C43 C44 C45 -125.4(13) . . . . ?
N6 C43 C44 C49 57.2(16) . . . . ?
N6 C64 C65 C66 -173.7(12) . . . . ?
N6 C64 C69 C68 172.9(12) . . . . ?
N7 C71 C72 C73 -174.8(12) . . . . ?
N7 C71 C76 C75 175.1(12) . . . . ?
N8 C78 C79 C80 -178.3(13) . . . . ?
N8 C78 C83 C82 -179.7(10) . . . . ?
N9 C85 C86 C87 -61.6(16) . . . . ?
N9 C85 C86 C91 122.4(12) . . . . ?
N9 C99 C100 C101 174.6(12) . . . . ?
N9 C99 C104 C103 -177.5(12) . . . . ?
N10 C85 C86 C87 118.0(13) . . . . ?
N10 C85 C86 C91 -57.9(15) . . . . ?
N10 C106 C107 C108 -174.5(11) . . . . ?
N10 C106 C111 C110 175.9(12) . . . . ?
N11 C113 C114 C115 177.5(11) . . . . ?
N11 C113 C118 C117 -176.6(12) . . . . ?
N12 C120 C121 C122 -174.7(11) . . . . ?
N12 C120 C125 C124 173.1(12) . . . . ?
N13 C127 C128 C129 57.8(16) . . . . ?
N13 C127 C128 C133 -125.6(12) . . . . ?
N13 C141 C142 C143 -173.6(14) . . . . ?
N13 C141 C146 C145 172.4(13) . . . . ?
N14 C127 C128 C129 -122.4(12) . . . . ?
N14 C127 C128 C133 54.2(15) . . . . ?
N14 C148 C149 C150 -173.3(12) . . . . ?
N14 C148 C153 C152 175.3(12) . . . . ?
N15 C155 C156 C157 -172.9(11) . . . . ?
N15 C155 C160 C159 173.6(12) . . . . ?
N16 C162 C163 C164 179.8(13) . . . . ?
N16 C162 C167 C166 179.5(10) . . . . ?
C1 N1 C15 C16 -41.3(18) . . . . ?
C1 N1 C15 C20 144.3(12) . . . . ?
C1 N2 C22 C23 -39.2(17) . . . . ?
C1 N2 C22 C27 144.4(12) . . . . ?
C1 C2 C3 C4 -177.0(12) . . . . ?
C1 C2 C7 O5 -3.1(18) . . . . ?
C1 C2 C7 C6 175.8(11) . . . . ?
C2 C3 C4 C5 0(2) . . . . ?
C3 C2 C7 O5 176.7(11) . . . . ?
C3 C2 C7 C6 -4.5(18) . . . . ?
C3 C4 C5 C6 -3(2) . . . . ?
C4 C5 C6 C7 2(2) . . . . ?
C4 C5 C6 C9 -177.3(14) . . . . ?
C5 C6 C7 O5 -178.8(11) . . . . ?
C5 C6 C7 C2 2(2) . . . . ?
C5 C6 C9 C8 179.0(15) . . . . ?
C5 C6 C9 C10 -4(3) . . . . ?
C6 C9 C10 C11 -176.5(14) . . . . ?
C7 O5 C8 C9 0.6(12) . . . . ?
C7 O5 C8 C13 179.5(10) . . . . ?
C7 C2 C3 C4 3.3(19) . . . . ?
C7 C6 C9 C8 0.1(13) . . . . ?
C7 C6 C9 C10 177.1(15) . . . . ?
C8 O5 C7 C2 178.4(11) . . . . ?
C8 O5 C7 C6 -0.6(12) . . . . ?
C8 C9 C10 C11 0(2) . . . . ?
C8 C13 C14 La2 17(4) . . . . ?
C8 C13 C14 N3 -64.0(15) . . . . ?
C8 C13 C14 N4 111.0(12) . . . . ?
C9 C6 C7 O5 0.3(13) . . . . ?
C9 C6 C7 C2 -178.7(12) . . . . ?
C9 C8 C13 C12 -4.2(17) . . . . ?
C9 C8 C13 C14 177.8(11) . . . . ?
C9 C10 C11 C12 -2(2) . . . . ?
C10 C11 C12 C13 0(2) . . . . ?
C11 C12 C13 C8 2.5(18) . . . . ?
C11 C12 C13 C14 -179.7(12) . . . . ?
C12 C13 C14 La2 -160(2) . . . . ?
C12 C13 C14 N3 118.3(13) . . . . ?
C12 C13 C14 N4 -66.7(16) . . . . ?
C13 C8 C9 C6 -179.3(11) . . . . ?
C13 C8 C9 C10 2.9(18) . . . . ?
C14 N3 C29 C30 132.6(13) . . . . ?
C14 N3 C29 C34 -53.9(17) . . . . ?
C14 N4 C36 C37 -55.8(17) . . . . ?
C14 N4 C36 C41 126.7(13) . . . . ?
C15 N1 C1 La1 175.2(12) . . . . ?
C15 N1 C1 N2 166.9(10) . . . . ?
C15 N1 C1 C2 -11.4(17) . . . . ?
C15 C16 C17 C18 -1(2) . . . . ?
C16 C15 C20 C19 3(2) . . . . ?
C16 C17 C18 C19 2(2) . . . . ?
C16 C17 C18 C21 178.9(15) . . . . ?
C17 C18 C19 C20 -1(2) . . . . ?
C18 C19 C20 C15 -1(2) . . . . ?
C20 C15 C16 C17 -1.7(19) . . . . ?
C21 C18 C19 C20 -178.2(15) . . . . ?
C22 N2 C1 La1 160.0(11) . . . . ?
C22 N2 C1 N1 168.2(10) . . . . ?
C22 N2 C1 C2 -13.5(17) . . . . ?
C22 C23 C24 C25 -2(2) . . . . ?
C23 C22 C27 C26 2(2) . . . . ?
C23 C24 C25 C26 4(2) . . . . ?
C23 C24 C25 C28 -176.1(17) . . . . ?
C24 C25 C26 C27 -3(3) . . . . ?
C25 C26 C27 C22 0(3) . . . . ?
C27 C22 C23 C24 -0.9(19) . . . . ?
C28 C25 C26 C27 177.2(18) . . . . ?
C29 N3 C14 La2 -174.9(12) . . . . ?
C29 N3 C14 N4 172.5(10) . . . . ?
C29 N3 C14 C13 -12.2(16) . . . . ?
C29 C30 C31 C32 0(2) . . . . ?
C30 C29 C34 C33 -1.3(18) . . . . ?
C30 C31 C32 C33 0(2) . . . . ?
C30 C31 C32 C35 177.0(17) . . . . ?
C31 C32 C33 C34 0(2) . . . . ?
C32 C33 C34 C29 1(2) . . . . ?
C34 C29 C30 C31 1(2) . . . . ?
C35 C32 C33 C34 -177.9(15) . . . . ?
C36 N4 C14 La2 164.5(12) . . . . ?
C36 N4 C14 N3 176.8(10) . . . . ?
C36 N4 C14 C13 1.7(17) . . . . ?
C36 C37 C38 C39 2(2) . . . . ?
C37 C36 C41 C40 2(2) . . . . ?
C37 C38 C39 C40 0(2) . . . . ?
C37 C38 C39 C42 -179.2(14) . . . . ?
C38 C39 C40 C41 -1(2) . . . . ?
C39 C40 C41 C36 0(2) . . . . ?
C41 C36 C37 C38 -3.0(19) . . . . ?
C42 C39 C40 C41 177.9(15) . . . . ?
C43 N5 C57 C58 -146.3(12) . . . . ?
C43 N5 C57 C62 38.7(17) . . . . ?
C43 N6 C64 C65 -144.8(12) . . . . ?
C43 N6 C64 C69 41.6(18) . . . . ?
C43 C44 C45 C46 -178.0(11) . . . . ?
C43 C44 C49 O6 -0.5(16) . . . . ?
C43 C44 C49 C48 177.3(10) . . . . ?
C44 C45 C46 C47 2(2) . . . . ?
C45 C44 C49 O6 -178.2(10) . . . . ?
C45 C44 C49 C48 -0.3(16) . . . . ?
C45 C46 C47 C48 -2(2) . . . . ?
C46 C47 C48 C49 1.4(18) . . . . ?
C46 C47 C48 C51 178.2(13) . . . . ?
C47 C48 C49 O6 177.9(10) . . . . ?
C47 C48 C49 C44 -0.2(17) . . . . ?
C47 C48 C51 C50 -177.3(14) . . . . ?
C47 C48 C51 C52 4(3) . . . . ?
C48 C51 C52 C53 179.2(13) . . . . ?
C49 O6 C50 C51 -0.2(12) . . . . ?
C49 O6 C50 C55 -179.3(10) . . . . ?
C49 C44 C45 C46 -0.4(17) . . . . ?
C49 C48 C51 C50 -0.3(12) . . . . ?
C49 C48 C51 C52 -178.9(14) . . . . ?
C50 O6 C49 C44 178.2(10) . . . . ?
C50 O6 C49 C48 0.0(11) . . . . ?
C50 C51 C52 C53 0.7(19) . . . . ?
C50 C55 C56 La3 -10(4) . . . . ?
C50 C55 C56 N7 67.9(15) . . . . ?
C50 C55 C56 N8 -109.6(13) . . . . ?
C51 C48 C49 O6 0.1(12) . . . . ?
C51 C48 C49 C44 -177.9(10) . . . . ?
C51 C50 C55 C54 2.0(17) . . . . ?
C51 C50 C55 C56 -172.7(10) . . . . ?
C51 C52 C53 C54 0(2) . . . . ?
C52 C53 C54 C55 0(2) . . . . ?
C53 C54 C55 C50 -1.3(17) . . . . ?
C53 C54 C55 C56 173.1(11) . . . . ?
C54 C55 C56 La3 176(2) . . . . ?
C54 C55 C56 N7 -106.4(14) . . . . ?
C54 C55 C56 N8 76.1(16) . . . . ?
C55 C50 C51 C48 179.4(10) . . . . ?
C55 C50 C51 C52 -1.7(17) . . . . ?
C56 N7 C71 C72 -122.6(12) . . . . ?
C56 N7 C71 C76 65.7(15) . . . . ?
C56 N8 C78 C79 -129.3(12) . . . . ?
C56 N8 C78 C83 54.5(15) . . . . ?
C57 N5 C43 La2 -161.0(12) . . . . ?
C57 N5 C43 N6 -168.2(10) . . . . ?
C57 N5 C43 C44 11.1(17) . . . . ?
C57 C58 C59 C60 -2(3) . . . . ?
C58 C57 C62 C61 0.3(19) . . . . ?
C58 C59 C60 C61 3(3) . . . . ?
C58 C59 C60 C63 -179.4(19) . . . . ?
C59 C60 C61 C62 -3(3) . . . . ?
C60 C61 C62 C57 1(2) . . . . ?
C62 C57 C58 C59 0(2) . . . . ?
C63 C60 C61 C62 179.9(19) . . . . ?
C64 N6 C43 La2 -175.4(13) . . . . ?
C64 N6 C43 N5 -168.1(11) . . . . ?
C64 N6 C43 C44 12.6(18) . . . . ?
C64 C65 C66 C67 1(2) . . . . ?
C65 C64 C69 C68 -0.9(18) . . . . ?
C65 C66 C67 C68 -2(2) . . . . ?
C65 C66 C67 C70 177.5(14) . . . . ?
C66 C67 C68 C69 1(2) . . . . ?
C67 C68 C69 C64 0(2) . . . . ?
C69 C64 C65 C66 0.5(18) . . . . ?
C70 C67 C68 C69 -177.9(13) . . . . ?
C71 N7 C56 La3 169.5(12) . . . . ?
C71 N7 C56 N8 -176.0(10) . . . . ?
C71 N7 C56 C55 6.3(16) . . . . ?
C71 C72 C73 C74 0(2) . . . . ?
C72 C71 C76 C75 3.2(18) . . . . ?
C72 C73 C74 C75 3(2) . . . . ?
C72 C73 C74 C77 -177.6(13) . . . . ?
C73 C74 C75 C76 -2(2) . . . . ?
C74 C75 C76 C71 -1(2) . . . . ?
C76 C71 C72 C73 -2.7(18) . . . . ?
C77 C74 C75 C76 178.1(13) . . . . ?
C78 N8 C56 La3 -163.8(11) . . . . ?
C78 N8 C56 N7 -177.8(10) . . . . ?
C78 N8 C56 C55 -0.2(17) . . . . ?
C78 C79 C80 C81 -2(3) . . . . ?
C79 C78 C83 C82 4.2(17) . . . . ?
C79 C80 C81 C82 3(3) . . . . ?
C79 C80 C81 C84 -178.5(16) . . . . ?
C80 C81 C82 C83 -1(2) . . . . ?
C81 C82 C83 C78 -3(2) . . . . ?
C83 C78 C79 C80 -2(2) . . . . ?
C84 C81 C82 C83 -179.2(13) . . . . ?
C85 N9 C99 C100 146.3(11) . . . . ?
C85 N9 C99 C104 -37.3(17) . . . . ?
C85 N10 C106 C107 -40.0(17) . . . . ?
C85 N10 C106 C111 148.1(11) . . . . ?
C85 C86 C87 C88 -172.2(12) . . . . ?
C85 C86 C91 O7 -8.7(17) . . . . ?
C85 C86 C91 C90 174.4(11) . . . . ?
C86 C87 C88 C89 -3(2) . . . . ?
C87 C86 C91 O7 174.9(10) . . . . ?
C87 C86 C91 C90 -2.0(17) . . . . ?
C87 C88 C89 C90 -1(2) . . . . ?
C88 C89 C90 C91 2.9(18) . . . . ?
C88 C89 C90 C93 -178.2(14) . . . . ?
C89 C90 C91 O7 -178.7(10) . . . . ?
C89 C90 C91 C86 -1.5(18) . . . . ?
C89 C90 C93 C92 179.9(14) . . . . ?
C89 C90 C93 C94 -3(3) . . . . ?
C90 C93 C94 C95 -178.3(13) . . . . ?
C91 O7 C92 C93 1.4(11) . . . . ?
C91 O7 C92 C97 -178.4(10) . . . . ?
C91 C86 C87 C88 4.0(18) . . . . ?
C91 C90 C93 C92 -1.1(12) . . . . ?
C91 C90 C93 C94 176.1(13) . . . . ?
C92 O7 C91 C86 -179.4(10) . . . . ?
C92 O7 C91 C90 -2.2(12) . . . . ?
C92 C93 C94 C95 -1.3(17) . . . . ?
C92 C97 C98 La4 16(4) . . . . ?
C92 C97 C98 N11 110.6(12) . . . . ?
C92 C97 C98 N12 -65.4(15) . . . . ?
C93 C90 C91 O7 2.1(12) . . . . ?
C93 C90 C91 C86 179.3(11) . . . . ?
C93 C92 C97 C96 -2.1(16) . . . . ?
C93 C92 C97 C98 179.6(10) . . . . ?
C93 C94 C95 C96 1.2(19) . . . . ?
C94 C95 C96 C97 -1.5(19) . . . . ?
C95 C96 C97 C92 1.9(16) . . . . ?
C95 C96 C97 C98 -179.8(11) . . . . ?
C96 C97 C98 La4 -163(2) . . . . ?
C96 C97 C98 N11 -67.7(15) . . . . ?
C96 C97 C98 N12 116.4(12) . . . . ?
C97 C92 C93 C90 179.6(10) . . . . ?
C97 C92 C93 C94 1.9(17) . . . . ?
C98 N11 C113 C114 -57.8(15) . . . . ?
C98 N11 C113 C118 124.9(12) . . . . ?
C98 N12 C120 C121 -61.9(16) . . . . ?
C98 N12 C120 C125 126.1(12) . . . . ?
C99 N9 C85 La3 159.9(12) . . . . ?
C99 N9 C85 N10 166.9(10) . . . . ?
C99 N9 C85 C86 -13.4(16) . . . . ?
C99 C100 C101 C102 3(2) . . . . ?
C100 C99 C104 C103 -1.2(19) . . . . ?
C100 C101 C102 C103 -1(2) . . . . ?
C100 C101 C102 C105 176.9(15) . . . . ?
C101 C102 C103 C104 -2(2) . . . . ?
C102 C103 C104 C99 3(2) . . . . ?
C104 C99 C100 C101 -1.9(18) . . . . ?
C105 C102 C103 C104 -179.9(15) . . . . ?
C106 N10 C85 La3 175.2(12) . . . . ?
C106 N10 C85 N9 167.9(10) . . . . ?
C106 N10 C85 C86 -11.8(16) . . . . ?
C106 C107 C108 C109 1(2) . . . . ?
C107 C106 C111 C110 3.2(19) . . . . ?
C107 C108 C109 C110 0(2) . . . . ?
C107 C108 C109 C112 178.1(13) . . . . ?
C108 C109 C110 C111 1(2) . . . . ?
C109 C110 C111 C106 -2(2) . . . . ?
C111 C106 C107 C108 -2.4(18) . . . . ?
C112 C109 C110 C111 -177.2(14) . . . . ?
C113 N11 C98 La4 163.2(10) . . . . ?
C113 N11 C98 N12 175.9(9) . . . . ?
C113 N11 C98 C97 -0.4(15) . . . . ?
C113 C114 C115 C116 1(2) . . . . ?
C114 C113 C118 C117 6(2) . . . . ?
C114 C115 C116 C117 3(2) . . . . ?
C114 C115 C116 C119 -179.5(14) . . . . ?
C115 C116 C117 C118 -2(2) . . . . ?
C116 C117 C118 C113 -2(2) . . . . ?
C118 C113 C114 C115 -5.2(18) . . . . ?
C119 C116 C117 C118 -179.8(15) . . . . ?
C120 N12 C98 La4 -175.4(12) . . . . ?
C120 N12 C98 N11 171.4(9) . . . . ?
C120 N12 C98 C97 -12.3(16) . . . . ?
C120 C121 C122 C123 4(2) . . . . ?
C121 C120 C125 C124 0.7(18) . . . . ?
C121 C122 C123 C124 -2(2) . . . . ?
C121 C122 C123 C126 -178.6(14) . . . . ?
C122 C123 C124 C125 1(2) . . . . ?
C123 C124 C125 C120 0(2) . . . . ?
C125 C120 C121 C122 -2.6(18) . . . . ?
C126 C123 C124 C125 176.5(15) . . . . ?
C127 N13 C141 C142 -149.0(12) . . . . ?
C127 N13 C141 C146 35.7(18) . . . . ?
C127 N14 C148 C149 -151.6(11) . . . . ?
C127 N14 C148 C153 33.6(19) . . . . ?
C127 C128 C129 C130 173.1(11) . . . . ?
C127 C128 C133 O8 6.6(17) . . . . ?
C127 C128 C133 C132 -173.7(11) . . . . ?
C128 C129 C130 C131 3(2) . . . . ?
C129 C128 C133 O8 -176.6(10) . . . . ?
C129 C128 C133 C132 3.1(17) . . . . ?
C129 C130 C131 C132 -1(2) . . . . ?
C130 C131 C132 C133 0.7(18) . . . . ?
C130 C131 C132 C135 179.2(13) . . . . ?
C131 C132 C133 O8 178.1(10) . . . . ?
C131 C132 C133 C128 -1.7(18) . . . . ?
C131 C132 C135 C134 -177.5(14) . . . . ?
C131 C132 C135 C136 3(3) . . . . ?
C132 C135 C136 C137 -178.2(13) . . . . ?
C133 O8 C134 C135 0.6(12) . . . . ?
C133 O8 C134 C139 -178.5(10) . . . . ?
C133 C128 C129 C130 -3.7(18) . . . . ?
C133 C132 C135 C134 1.2(13) . . . . ?
C133 C132 C135 C136 -178.2(14) . . . . ?
C134 O8 C133 C128 179.9(10) . . . . ?
C134 O8 C133 C132 0.2(12) . . . . ?
C134 C135 C136 C137 2.5(18) . . . . ?
C134 C139 C140 La1 -14(4) . . . . ?
C134 C139 C140 N15 64.8(15) . . . . ?
C134 C139 C140 N16 -114.7(13) . . . . ?
C135 C132 C133 O8 -0.9(13) . . . . ?
C135 C132 C133 C128 179.4(11) . . . . ?
C135 C134 C139 C138 3.3(17) . . . . ?
C135 C134 C139 C140 -177.3(11) . . . . ?
C135 C136 C137 C138 -4(2) . . . . ?
C136 C137 C138 C139 5(2) . . . . ?
C137 C138 C139 C134 -4.5(18) . . . . ?
C137 C138 C139 C140 176.2(12) . . . . ?
C138 C139 C140 La1 165(3) . . . . ?
C138 C139 C140 N15 -115.9(13) . . . . ?
C138 C139 C140 N16 64.6(16) . . . . ?
C139 C134 C135 C132 178.0(11) . . . . ?
C139 C134 C135 C136 -2.5(18) . . . . ?
C140 N15 C155 C156 -128.9(12) . . . . ?
C140 N15 C155 C160 58.9(16) . . . . ?
C140 N16 C162 C163 -126.5(13) . . . . ?
C140 N16 C162 C167 54.9(16) . . . . ?
C141 N13 C127 La4 -159.7(12) . . . . ?
C141 N13 C127 N14 -167.6(10) . . . . ?
C141 N13 C127 C128 12.1(17) . . . . ?
C141 C142 C143 C144 -2(3) . . . . ?
C142 C141 C146 C145 -3(2) . . . . ?
C142 C143 C144 C145 2(3) . . . . ?
C142 C143 C144 C147 178.6(18) . . . . ?
C143 C144 C145 C146 -3(3) . . . . ?
C144 C145 C146 C141 3(2) . . . . ?
C146 C141 C142 C143 2(2) . . . . ?
C147 C144 C145 C146 -179.5(17) . . . . ?
C148 N14 C127 La4 -170.9(13) . . . . ?
C148 N14 C127 N13 -162.8(10) . . . . ?
C148 N14 C127 C128 17.5(17) . . . . ?
C148 C149 C150 C151 -4(2) . . . . ?
C149 C148 C153 C152 0.5(19) . . . . ?
C149 C150 C151 C152 2(2) . . . . ?
C149 C150 C151 C154 -179.4(15) . . . . ?
C150 C151 C152 C153 0(2) . . . . ?
C151 C152 C153 C148 -2(2) . . . . ?
C153 C148 C149 C150 2.0(19) . . . . ?
C154 C151 C152 C153 -177.8(15) . . . . ?
C155 N15 C140 La1 172.9(12) . . . . ?
C155 N15 C140 N16 -171.9(10) . . . . ?
C155 N15 C140 C139 8.6(16) . . . . ?
C155 C156 C157 C158 -3(2) . . . . ?
C156 C155 C160 C159 1.2(19) . . . . ?
C156 C157 C158 C159 4(2) . . . . ?
C156 C157 C158 C161 -176.5(14) . . . . ?
C157 C158 C159 C160 -3(2) . . . . ?
C158 C159 C160 C155 1(2) . . . . ?
C160 C155 C156 C157 -0.2(18) . . . . ?
C161 C158 C159 C160 177.4(15) . . . . ?
C162 N16 C140 La1 -159.3(12) . . . . ?
C162 N16 C140 N15 -174.2(10) . . . . ?
C162 N16 C140 C139 5.3(17) . . . . ?
C162 C163 C164 C165 0(2) . . . . ?
C163 C162 C167 C166 0.9(17) . . . . ?
C163 C164 C165 C166 2(2) . . . . ?
C163 C164 C165 C168 -178.2(15) . . . . ?
C164 C165 C166 C167 -2(2) . . . . ?
C165 C166 C167 C162 1.1(19) . . . . ?
C167 C162 C163 C164 -2(2) . . . . ?
C168 C165 C166 C167 177.6(12) . . . . ?
C169 O1 C172 C249 -24(3) . . . . ?
C169 O1 C172 C171 21(3) . . . . ?
C169 C248 C249 C172 5(5) . . . . ?
C169 C170 C171 C172 -14(4) . . . . ?
C172 O1 C169 C248 32(2) . . . . ?
C172 O1 C169 C170 -31(2) . . . . ?
C173 O2 C176 C251 -23(4) . . . . ?
C173 O2 C176 C175 -6(3) . . . . ?
C173 C250 C251 C176 -51(4) . . . . ?
C176 O2 C173 C250 -17(3) . . . . ?
C176 O2 C173 C174 28(2) . . . . ?
C176 C175 C174 C173 30(4) . . . . ?
C177 O3 C180 C179 -27.5(18) . . . . ?
C177 C178 C179 C180 -23(2) . . . . ?
C178 C179 C180 O3 31(2) . . . . ?
C180 O3 C177 C178 11.6(18) . . . . ?
C181 O4 C184 C253 -20(2) . . . . ?
C184 O4 C181 C252 25(3) . . . . ?
C184 O4 C181 C182 -6(3) . . . . ?
C184 C253 C252 C181 10(6) . . . . ?
C184 C253 C182 C181 -41(4) . . . . ?
C261 C262 C263 C264 179(4) . . . . ?
C261 C262 C267 C266 -175(4) . . . . ?
C262 C263 C264 C265 3(8) . . . . ?
C263 C262 C267 C266 7(7) . . . . ?
C263 C264 C265 C266 -6(9) . . . . ?
C264 C265 C266 C267 9(9) . . . . ?
C265 C266 C267 C262 -10(9) . . . . ?
C267 C262 C263 C264 -3(5) . . . . ?
C275 C276 C277 C278 -179(4) . . . . ?
C275 C276 C281 C280 -180(4) . . . . ?
C276 C277 C278 C279 -1(9) . . . . ?
C277 C276 C281 C280 1(7) . . . . ?
C277 C278 C279 C280 2(10) . . . . ?
C278 C279 C280 C281 -1(9) . . . . ?
C279 C280 C281 C276 -1(9) . . . . ?
C281 C276 C277 C278 0(6) . . . . ?
C185 C186 C187 C188 173(3) . . . . ?
C185 C186 C191 C190 -177(2) . . . . ?
C186 C187 C188 C189 13(5) . . . . ?
C187 C186 C191 C190 1(4) . . . . ?
C187 C188 C189 C190 -15(5) . . . . ?
C188 C189 C190 C191 11(5) . . . . ?
C189 C190 C191 C186 -5(5) . . . . ?
C191 C186 C187 C188 -5(4) . . . . ?
C282 C283 C284 C285 -174(6) . . . . ?
C282 C283 C288 C287 -179(8) . . . . ?
C283 C284 C285 C286 -13(11) . . . . ?
C284 C283 C288 C287 2(12) . . . . ?
C284 C285 C286 C287 15(14) . . . . ?
C285 C286 C287 C288 -9(16) . . . . ?
C286 C287 C288 C283 0(16) . . . . ?
C288 C283 C284 C285 5(8) . . . . ?
C192 C193 C194 C195 -178(2) . . . . ?
C192 C193 C198 C197 179(3) . . . . ?
C193 C194 C195 C196 3(4) . . . . ?
C194 C193 C198 C197 3(4) . . . . ?
C194 C195 C196 C197 -3(5) . . . . ?
C195 C196 C197 C198 3(5) . . . . ?
C196 C197 C198 C193 -3(4) . . . . ?
C198 C193 C194 C195 -3(4) . . . . ?
C268 C269 C270 C271 -179.4(17) . . . . ?
C268 C269 C274 C273 179.4(17) . . . . ?
C269 C270 C271 C272 0.0 . . . . ?
C270 C269 C274 C273 0.0 . . . . ?
C270 C271 C272 C273 0.0 . . . . ?
C271 C272 C273 C274 0.0 . . . . ?
C272 C273 C274 C269 0.0 . . . . ?
C274 C269 C270 C271 0.0 . . . . ?
C199 C200 C201 C202 179(3) . . . . ?
C199 C200 C205 C204 -180(2) . . . . ?
C200 C201 C202 C203 3(4) . . . . ?
C201 C200 C205 C204 -2(4) . . . . ?
C201 C202 C203 C204 -6(4) . . . . ?
C202 C203 C204 C205 6(5) . . . . ?
C203 C204 C205 C200 -2(5) . . . . ?
C205 C200 C201 C202 1(4) . . . . ?
C206 C207 C208 C209 -176(3) . . . . ?
C206 C207 C212 C211 179(3) . . . . ?
C207 C208 C209 C210 -2(5) . . . . ?
C208 C207 C212 C211 -3(5) . . . . ?
C208 C209 C210 C211 -5(7) . . . . ?
C209 C210 C211 C212 8(6) . . . . ?
C210 C211 C212 C207 -4(6) . . . . ?
C212 C207 C208 C209 6(4) . . . . ?
C254 C255 C256 C257 -178(3) . . . . ?
C254 C255 C260 C259 178(3) . . . . ?
C255 C256 C257 C258 -7(8) . . . . ?
C256 C255 C260 C259 0(6) . . . . ?
C256 C257 C258 C259 13(10) . . . . ?
C257 C258 C259 C260 -11(8) . . . . ?
C258 C259 C260 C255 6(7) . . . . ?
C260 C255 C256 C257 0(5) . . . . ?
C213 C214 C215 C216 178(2) . . . . ?
C243 C242 C247 C246 1(6) . . . . ?
C241 C242 C247 C246 -179(6) . . . . ?
C231 C232 C233 C228 0.0 . . . . ?
C232 C231 C230 C229 0.0 . . . . ?
C232 C233 C228 C229 0.0 . . . . ?
C232 C233 C228 C227 178(3) . . . . ?
C233 C228 C229 C230 0.0 . . . . ?
C228 C229 C230 C231 0.0 . . . . ?
C230 C231 C232 C233 0.0 . . . . ?
C245 C246 C247 C242 -3(7) . . . . ?
C216 C217 C218 C219 -1(3) . . . . ?
C217 C216 C215 C214 2(3) . . . . ?
C217 C218 C219 C214 3(5) . . . . ?
C234 C235 C236 C237 -178(2) . . . . ?
C234 C235 C240 C239 178(2) . . . . ?
C218 C219 C214 C213 180(3) . . . . ?
C218 C219 C214 C215 -2(5) . . . . ?
C236 C237 C238 C239 -1(6) . . . . ?
C236 C235 C240 C239 -3(4) . . . . ?
C219 C214 C215 C216 0(4) . . . . ?
C238 C239 C240 C235 1(4) . . . . ?
C238 C237 C236 C235 -1(5) . . . . ?
C220 C221 C222 C223 -178(4) . . . . ?
C220 C221 C226 C225 -180(5) . . . . ?
C240 C239 C238 C237 1(5) . . . . ?
C240 C235 C236 C237 3(4) . . . . ?
C221 C222 C223 C224 -4(6) . . . . ?
C242 C243 C244 C245 3(5) . . . . ?
C222 C221 C226 C225 1(8) . . . . ?
C222 C223 C224 C225 5(8) . . . . ?
C244 C243 C242 C241 180(7) . . . . ?
C244 C243 C242 C247 -1(4) . . . . ?
C244 C245 C246 C247 6(6) . . . . ?
C223 C224 C225 C226 -3(10) . . . . ?
C246 C245 C244 C243 -5(5) . . . . ?
C224 C225 C226 C221 0(10) . . . . ?
C215 C216 C217 C218 -1(2) . . . . ?
C226 C221 C222 C223 1(6) . . . . ?
C227 C228 C229 C230 -178(4) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_2
_database_code_depnum_ccdc_archive 'CCDC 1520430'
_audit_update_record             
;
2016-12-02 deposited with the CCDC.
2016-12-19 downloaded from the CCDC.
;
_audit_creation_date             2016-12-01
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.30 svn.r3356 for OlexSys, GUI svn.r5269)
;

#==============================================================================
# start Validation Reply Form
_vrf_PLAT971_2                   
;
PROBLEM: Check Calcd Residual Density  1.88A From     C82       3.93 eA-3  
RESPONSE: Bad crystal quality. This (and the other) unusual residual densities 
          result of small amounts of tiny homoepitaxial impurities. Due their
	  low fraction, integration or calculation as twin was not possible. 
;
_vrf_PLAT084_2                   
;
PROBLEM: High wR2 Value (i.e. > 0.25) ...................       0.37 Report
RESPONSE: see above, bad crystal quality (systematic problem)
;
_vrf_PLAT342_2                   
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02444 Ang.  
RESPONSE: see above, bad crystal quality (systematic problem)
;
_vrf_PLAT412_2                   
;
PROBLEM: Short Intra XH3 .. XHn     H10E   ..  H108    ..       1.77 Ang.  
RESPONSE: Hydrogen position unfavorably calculated. 
;
_vrf_CHEMW01_2                   
;
PROBLEM: The difference between the given and expected weight for
         compound is greater 1 mass unit. Check that all hydrogen
         atoms have been taken into account.  
RESPONSE: A disordered toluene is located on a symmetric centre and 
	  therefore one hydrogen atom can't be calculated. 
;
# end Validation Reply Form

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '2(C96 H104 La2 N10 O2 Si4), 9(C7 H8)'
_chemical_formula_sum            'C255 H280 La4 N20 O4 Si8'
_chemical_formula_weight         4467.32
_chemical_melting_point          ?
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'
La La -0.2871 2.4523 '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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           13
_space_group_name_H-M_alt        'P 1 2/n 1'
_space_group_name_Hall           '-P 2yac'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y, -z+1/2'
'-x, -y, -z'
'x-1/2, -y, z-1/2'

_cell_length_a                   20.8963(9)
_cell_length_b                   22.8615(8)
_cell_length_c                   25.1772(10)
_cell_angle_alpha                90
_cell_angle_beta                 94.338(3)
_cell_angle_gamma                90
_cell_volume                     11993.2(8)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    44720
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.77
_cell_measurement_theta_min      1.78
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.796
_exptl_absorpt_correction_T_max  0.9990
_exptl_absorpt_correction_T_min  0.9951
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-RED & X-SHAPE'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.237
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             4640
_exptl_crystal_size_max          0.247
_exptl_crystal_size_mid          0.167
_exptl_crystal_size_min          0.033
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.1342
_diffrn_reflns_av_unetI/netI     0.1045
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       25
_diffrn_reflns_limit_h_min       -25
_diffrn_reflns_limit_k_max       28
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_number            76389
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.266
_diffrn_reflns_theta_min         1.782
_diffrn_ambient_temperature      150
_diffrn_detector                 'image plate (34cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE image plate'
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device       'two-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    '0.5mm monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           'Mo K\a'
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube, 12x0.4mm long-fine focus'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                12174
_reflns_number_total             23699
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA, PLATON (A.L.Spek, 2009)'
_computing_data_reduction        'STOE X-RED & LANA, PLATON (A.L.Spek, 2009)'
_computing_structure_solution    'SHELXT-2014/7 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    'Diamond 2/3, Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'MS Word, Olex2 (Dolomanov et al., 2009)'
_refine_diff_density_max         3.549
_refine_diff_density_min         -1.671
_refine_diff_density_rms         0.168
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.103
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1183
_refine_ls_number_reflns         23699
_refine_ls_number_restraints     291
_refine_ls_R_factor_all          0.2382
_refine_ls_R_factor_gt           0.1308
_refine_ls_restrained_S_all      1.099
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1003P)²+213.5015P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2810
_refine_ls_wR_factor_ref         0.3663
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C116-C117
 1.51 with sigma of 0.02
 C123-C124
 1.51 with sigma of 0.02
 C109-C110
 1.51 with sigma of 0.02
 C216-C217
 1.51 with sigma of 0.02
 C223-C224
 1.51 with sigma of 0.02
 C209-C210
 1.51 with sigma of 0.02
 C117-C118 \\sim C120-C121 \\sim C121-C122 \\sim C122-C117
 with sigma of 0.02
 C117-C121 \\sim C122-C120 \\sim C118-C122 \\sim C118-C120
 with sigma of 0.04
 C116-C122 \\sim C116-C118
 with sigma of 0.04
 C124-C129 \\sim C129-C128 \\sim C126-C125 \\sim C125-C124
 with sigma of 0.02
 C124-C126 \\sim C124-C128 \\sim C129-C125 \\sim C128-C126
 with sigma of 0.04
 C123-C125 \\sim C123-C129
 with sigma of 0.04
 C110-C115 \\sim C115-C114 \\sim C112-C111 \\sim C111-C110
 with sigma of 0.02
 C110-C112 \\sim C110-C114 \\sim C115-C111 \\sim C114-C112
 with sigma of 0.04
 C109-C111 \\sim C109-C115
 with sigma of 0.04
 C217-C222 \\sim C222-C221 \\sim C221-C220 \\sim C220-C219 \\sim C219-C218
\\sim C218-C217
 with sigma of 0.02
 C217-C219 \\sim C217-C221 \\sim C218-C220 \\sim C222-C218 \\sim C221-C219
\\sim C222-C220
 with sigma of 0.04
 C216-C218 \\sim C216-C222
 with sigma of 0.04
 C224-C225 \\sim C225-C226 \\sim C228-C229 \\sim C229-C224
 with sigma of 0.02
 C224-C228 \\sim C224-C226 \\sim C225-C229 \\sim C226-C228
 with sigma of 0.04
 C223-C229 \\sim C223-C225
 with sigma of 0.04
 C210-C215 \\sim C215-C214 \\sim C214-C213 \\sim C213-C212 \\sim C212-C211
\\sim C211-C210
 with sigma of 0.02
 C210-C212 \\sim C210-C214 \\sim C211-C213 \\sim C215-C211 \\sim C214-C212
\\sim C215-C213
 with sigma of 0.04
 C209-C211 \\sim C209-C215
 with sigma of 0.04
3. Restrained planarity
 C116, C117, C122, C121, C120, C118
 with sigma of 0.1
 C125, C123, C124, C126, C128, C129
 with sigma of 0.1
 C110, C115, C114, C112, C111, C109
 with sigma of 0.1
 C216, C217, C218, C219, C220, C221, C222
 with sigma of 0.1
 C223, C224, C225, C226, C228, C229
 with sigma of 0.1
 C209, C210, C211, C212, C213, C214, C215
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
C24 \\sim C25 \\sim C26 \\sim C28: within 1.7A with sigma of 0.008 and sigma
for terminal atoms of 0.016
C17 \\sim C18 \\sim C19 \\sim C21: within 1.7A with sigma of 0.008 and sigma
for terminal atoms of 0.016
C2 \\sim C7 \\sim O1 \\sim C8 \\sim C13: within 1.7A with sigma of 0.004 and
sigma for terminal atoms of 0.016
C116 \\sim C117 \\sim C122 \\sim C121 \\sim C120 \\sim C118: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08
C125 \\sim C123 \\sim C124 \\sim C125 \\sim C126 \\sim C127 \\sim C128 \\sim
C129: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
C110 \\sim C115 \\sim C114 \\sim C112 \\sim C111 \\sim C109: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08
O2 \\sim C50 \\sim C54 \\sim C55 \\sim C61 \\sim C57 \\sim C56: within 1.7A
with sigma of 0.004 and sigma for terminal atoms of 0.008
C216 \\sim C217 \\sim C218 \\sim C219 \\sim C220 \\sim C221 \\sim C222: within
2A with sigma of 0.04 and sigma for terminal atoms of 0.08
C223 \\sim C224 \\sim C225 \\sim C226 \\sim C228 \\sim C229: within 2A with
sigma of 0.04 and sigma for terminal atoms of 0.08
C209 \\sim C210 \\sim C215: within 2A with sigma of 0.04 and sigma for terminal
atoms of 0.08
C86 \\sim C87 \\sim C88 \\sim C90: within 1.7A with sigma of 0.008 and sigma
for terminal atoms of 0.016
5. Rigid body (RIGU) restrains
 C116, C117, C122, C121, C120, C118
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C125, C123, C124, C126, C128, C129
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C110, C115, C114, C112, C111, C109
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C216, C217, C218, C219, C220, C221, C222
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C223, C224, C225, C226, C228, C229
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C209, C210, C211, C212, C213, C214, C215
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: C223(0.5) H22A(0.5) H22B(0.5) H22C(0.5) C224(0.5) C225(0.5)
 H225(0.5) C226(0.5) H226(0.5) C227(0.5) H227(0.5) C228(0.5) H228(0.5)
 C229(0.5) H229(0.5) C216(0.5) H21D(0.5) H21E(0.5) H21F(0.5) C217(0.5)
 C218(0.5) H218(0.5) C219(0.5) H219(0.5) C220(0.5) H220(0.5) C221(0.5)
 H221(0.5) C222(0.5) H222(0.5) C209(0.5) H20A(0.5) H20B(0.5) H20C(0.5)
 C210(0.5) C215(0.5) H215(0.5) C214(0.5) H214(0.5) C213(0.5) H213(0.5)
 C212(0.5) H212(0.5) C211(0.5) H211(0.5) C104(0.5) H10D(0.5) H10E(0.5)
 H10F(0.5) C110(0.5) C115(0.5) H115(0.5) C114(0.5) H114(0.5) C113(0.5)
 H113(0.5) C112(0.5) H112(0.5) C111(0.5) H111(0.5) C109(0.5) H10A(0.5)
 H10B(0.5) H10C(0.5) C123(0.5) H12A(0.5) H12B(0.5) H12C(0.5) C124(0.5)
 C125(0.5) H125(0.5) C126(0.5) H126(0.5) C127(0.5) H127(0.5) C128(0.5)
 H128(0.5) C129(0.5) H129(0.5) C116(0.5) H11A(0.5) H11B(0.5) H11C(0.5)
 C117(0.5) C122(0.5) H122(0.5) C121(0.5) H121(0.5) C120(0.5) H120(0.5)
 C119(0.5) H119(0.5) C118(0.5) H118(0.5)
7.a Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12), C16(H16), C17(H17),
 C19(H19), C20(H20), C23(H23), C24(H24), C26(H26), C27(H27), C30(H30), C31(H31),
  C33(H33), C34(H34), C37(H37), C38(H38), C40(H40), C41(H41), C51(H51),
 C52(H52), C53(H53), C60(H60), C59(H59), C58(H58), C64(H64), C65(H65), C67(H67),
  C68(H68), C71(H71), C72(H72), C74(H74), C75(H75), C78(H78), C79(H79),
 C81(H81), C82(H82), C85(H85), C86(H86), C88(H88), C89(H89), C225(H225),
 C226(H226), C227(H227), C228(H228), C229(H229), C218(H218), C219(H219),
 C220(H220), C221(H221), C222(H222), C99(H99), C100(H100), C101(H101),
 C102(H102), C103(H103), C215(H215), C214(H214), C213(H213), C212(H212),
 C211(H211), C106(H106), C107(H107), C108(H108), C115(H115), C114(H114),
 C113(H113), C112(H112), C111(H111), C125(H125), C126(H126), C127(H127),
 C128(H128), C129(H129), C122(H122), C121(H121), C120(H120), C119(H119),
 C118(H118)
7.b Fitted hexagon refined as free rotating group:
 C61(C60,C59,C58,C57,C56), C224(C225,C226,C227,C228,C229), C217(C218,C219,C220,
 C221,C222), C210(C215,C214,C213,C212,C211), C110(C115,C114,C113,C112,C111),
 C124(C125,C126,C127,C128,C129), C117(C122,C121,C120,C119,C118)
7.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C28(H28A,H28B,H28C), C35(H35A,H35B,H35C), C42(H42A,H42B,
 H42C), C43(H43A,H43B,H43C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C46(H46A,
 H46B,H46C), C47(H47A,H47B,H47C), C48(H48A,H48B,H48C), C69(H69A,H69B,H69C),
 C76(H76A,H76B,H76C), C83(H83A,H83B,H83C), C90(H90A,H90B,H90C), C91(H91A,H91B,
 H91C), C92(H92A,H92B,H92C), C93(H93A,H93B,H93C), C94(H94A,H94B,H94C), C95(H95A,
 H95B,H95C), C96(H96A,H96B,H96C), C223(H22A,H22B,H22C), C216(H21D,H21E,H21F),
 C97(H97A,H97B,H97C), C209(H20A,H20B,H20C), C104(H10D,H10E,H10F), C109(H10A,
 H10B,H10C), C123(H12A,H12B,H12C), C116(H11A,H11B,H11C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
La1 La 0.76729(3) 0.69451(4) 0.59921(3) 0.0451(2) Uani 1 1 d . . . . .
Si1 Si 0.7472(2) 0.6426(2) 0.47047(15) 0.0558(10) Uani 1 1 d . . . . .
Si2 Si 0.8270(2) 0.7540(2) 0.49158(17) 0.0613(11) Uani 1 1 d . . . . .
O1 O 0.5695(4) 0.6821(4) 0.7210(3) 0.0418(15) Uani 1 1 d . U . . .
N1 N 0.6543(5) 0.7378(5) 0.5968(4) 0.049(3) Uani 1 1 d . . . . .
N2 N 0.6710(5) 0.6472(5) 0.6327(4) 0.050(3) Uani 1 1 d . . . . .
N3 N 0.6343(5) 0.6368(5) 0.8680(4) 0.046(3) Uani 1 1 d . . . . .
N4 N 0.6473(5) 0.7262(6) 0.8311(4) 0.058(3) Uani 1 1 d . . . . .
N5 N 0.7850(5) 0.6939(5) 0.5094(4) 0.048(3) Uani 1 1 d . . . . .
C1 C 0.6306(6) 0.6900(6) 0.6176(4) 0.041(3) Uani 1 1 d . . . . .
C2 C 0.5595(5) 0.6848(6) 0.6231(5) 0.041(2) Uani 1 1 d . U . . .
C3 C 0.5134(6) 0.6871(6) 0.5795(5) 0.046(3) Uani 1 1 d . . . . .
H3 H 0.5280 0.6901 0.5447 0.056 Uiso 1 1 calc R . . . .
C4 C 0.4466(6) 0.6851(6) 0.5848(5) 0.047(3) Uani 1 1 d . . . . .
H4 H 0.4177 0.6873 0.5539 0.056 Uiso 1 1 calc R . . . .
C5 C 0.4233(7) 0.6800(7) 0.6336(6) 0.058(4) Uani 1 1 d . . . . .
H5 H 0.3784 0.6771 0.6369 0.070 Uiso 1 1 calc R . . . .
C6 C 0.4674(6) 0.6791(6) 0.6797(5) 0.046(3) Uani 1 1 d . . . . .
C7 C 0.5344(5) 0.6824(6) 0.6746(5) 0.0422(18) Uani 1 1 d . U . . .
C8 C 0.5267(6) 0.6793(6) 0.7583(5) 0.0428(18) Uani 1 1 d . U . . .
C9 C 0.4619(6) 0.6785(6) 0.7363(5) 0.046(3) Uani 1 1 d . . . . .
C10 C 0.4124(6) 0.6757(7) 0.7691(6) 0.057(4) Uani 1 1 d . . . . .
H10 H 0.3692 0.6760 0.7543 0.068 Uiso 1 1 calc R . . . .
C11 C 0.4253(7) 0.6723(7) 0.8238(6) 0.060(4) Uani 1 1 d . . . . .
H11 H 0.3915 0.6703 0.8470 0.072 Uiso 1 1 calc R . . . .
C12 C 0.4902(6) 0.6721(7) 0.8440(5) 0.056(4) Uani 1 1 d . . . . .
H12 H 0.4991 0.6682 0.8814 0.068 Uiso 1 1 calc R . . . .
C13 C 0.5411(6) 0.6771(6) 0.8131(5) 0.043(2) Uani 1 1 d . U . . .
C14 C 0.6104(6) 0.6802(6) 0.8375(5) 0.043(3) Uani 1 1 d . . . . .
C15 C 0.6161(6) 0.7887(6) 0.5864(6) 0.050(3) Uani 1 1 d . . . . .
C16 C 0.6113(8) 0.8118(7) 0.5345(7) 0.070(5) Uani 1 1 d . . . . .
H16 H 0.6328 0.7943 0.5066 0.084 Uiso 1 1 calc R . . . .
C17 C 0.5737(8) 0.8616(8) 0.5260(8) 0.077(4) Uani 1 1 d . U . . .
H17 H 0.5715 0.8783 0.4914 0.093 Uiso 1 1 calc R . . . .
C18 C 0.5403(8) 0.8879(8) 0.5626(9) 0.082(4) Uani 1 1 d . U . . .
C19 C 0.5475(8) 0.8641(8) 0.6148(9) 0.080(4) Uani 1 1 d . U . . .
H19 H 0.5261 0.8819 0.6426 0.096 Uiso 1 1 calc R . . . .
C20 C 0.5854(6) 0.8150(6) 0.6256(6) 0.053(3) Uani 1 1 d . . . . .
H20 H 0.5899 0.7996 0.6608 0.063 Uiso 1 1 calc R . . . .
C21 C 0.4978(10) 0.9398(9) 0.5501(10) 0.105(6) Uani 1 1 d . U . . .
H21A H 0.5193 0.9670 0.5272 0.158 Uiso 1 1 calc GR . . . .
H21B H 0.4889 0.9595 0.5833 0.158 Uiso 1 1 calc GR . . . .
H21C H 0.4573 0.9266 0.5317 0.158 Uiso 1 1 calc GR . . . .
C22 C 0.6495(6) 0.5928(6) 0.6514(5) 0.045(3) Uani 1 1 d . . . . .
C23 C 0.6067(7) 0.5576(7) 0.6240(5) 0.055(4) Uani 1 1 d . . . . .
H23 H 0.5876 0.5710 0.5908 0.066 Uiso 1 1 calc R . . . .
C24 C 0.5893(10) 0.5026(7) 0.6419(6) 0.075(4) Uani 1 1 d . U . . .
H24 H 0.5590 0.4795 0.6211 0.090 Uiso 1 1 calc R . . . .
C25 C 0.6164(10) 0.4813(8) 0.6908(7) 0.078(3) Uani 1 1 d . U . . .
C26 C 0.6630(10) 0.5156(8) 0.7171(7) 0.078(4) Uani 1 1 d . U . . .
H26 H 0.6849 0.5012 0.7489 0.094 Uiso 1 1 calc R . . . .
C27 C 0.6788(8) 0.5697(8) 0.6989(6) 0.065(4) Uani 1 1 d . . . . .
H27 H 0.7104 0.5922 0.7189 0.078 Uiso 1 1 calc R . . . .
C28 C 0.5908(12) 0.4217(8) 0.7143(8) 0.105(6) Uani 1 1 d . U . . .
H28A H 0.5545 0.4300 0.7357 0.157 Uiso 1 1 calc GR . . . .
H28B H 0.6253 0.4031 0.7368 0.157 Uiso 1 1 calc GR . . . .
H28C H 0.5767 0.3955 0.6850 0.157 Uiso 1 1 calc GR . . . .
C29 C 0.6000(6) 0.5855(6) 0.8761(5) 0.044(3) Uani 1 1 d . . . . .
C30 C 0.5767(7) 0.5455(8) 0.8347(6) 0.061(4) Uani 1 1 d . . . . .
H30 H 0.5848 0.5541 0.7990 0.073 Uiso 1 1 calc R . . . .
C31 C 0.5442(8) 0.4969(7) 0.8443(8) 0.071(5) Uani 1 1 d . . . . .
H31 H 0.5279 0.4733 0.8154 0.086 Uiso 1 1 calc R . . . .
C32 C 0.5337(8) 0.4802(8) 0.8965(8) 0.074(5) Uani 1 1 d . . . . .
C33 C 0.5591(9) 0.5155(8) 0.9347(8) 0.079(5) Uani 1 1 d . . . . .
H33 H 0.5545 0.5034 0.9703 0.095 Uiso 1 1 calc R . . . .
C34 C 0.5909(7) 0.5670(6) 0.9284(6) 0.053(3) Uani 1 1 d . . . . .
H34 H 0.6063 0.5896 0.9583 0.064 Uiso 1 1 calc R . . . .
C35 C 0.4949(10) 0.4252(9) 0.9067(11) 0.117(8) Uani 1 1 d . . . . .
H35A H 0.4535 0.4270 0.8857 0.175 Uiso 1 1 calc GR . . . .
H35B H 0.4877 0.4228 0.9447 0.175 Uiso 1 1 calc GR . . . .
H35C H 0.5186 0.3905 0.8963 0.175 Uiso 1 1 calc GR . . . .
C36 C 0.6281(7) 0.7790(7) 0.8068(5) 0.057(4) Uani 1 1 d . . . . .
C37 C 0.6728(8) 0.8083(9) 0.7784(8) 0.085(6) Uani 1 1 d . . . . .
H37 H 0.7138 0.7915 0.7746 0.102 Uiso 1 1 calc R . . . .
C38 C 0.6572(8) 0.8635(9) 0.7552(8) 0.090(7) Uani 1 1 d . . . . .
H38 H 0.6880 0.8821 0.7349 0.108 Uiso 1 1 calc R . . . .
C39 C 0.6011(8) 0.8908(8) 0.7604(7) 0.078(6) Uani 1 1 d . . . . .
C40 C 0.5569(9) 0.8619(8) 0.7896(8) 0.079(5) Uani 1 1 d . . . . .
H40 H 0.5168 0.8800 0.7941 0.095 Uiso 1 1 calc R . . . .
C41 C 0.5698(8) 0.8073(8) 0.8125(6) 0.067(4) Uani 1 1 d . . . . .
H41 H 0.5385 0.7889 0.8323 0.080 Uiso 1 1 calc R . . . .
C42 C 0.5858(10) 0.9510(8) 0.7379(8) 0.096(7) Uani 1 1 d . . . . .
H42A H 0.5398 0.9536 0.7271 0.144 Uiso 1 1 calc GR . . . .
H42B H 0.6104 0.9578 0.7069 0.144 Uiso 1 1 calc GR . . . .
H42C H 0.5971 0.9806 0.7651 0.144 Uiso 1 1 calc GR . . . .
C43 C 0.7979(10) 0.6162(10) 0.4176(6) 0.098(7) Uani 1 1 d . . . . .
H43A H 0.8433 0.6214 0.4294 0.147 Uiso 1 1 calc GR . . . .
H43B H 0.7879 0.6387 0.3849 0.147 Uiso 1 1 calc GR . . . .
H43C H 0.7893 0.5747 0.4107 0.147 Uiso 1 1 calc GR . . . .
C44 C 0.6685(9) 0.6700(9) 0.4382(8) 0.095(7) Uani 1 1 d . . . . .
H44A H 0.6439 0.6886 0.4652 0.143 Uiso 1 1 calc GR . . . .
H44B H 0.6441 0.6370 0.4222 0.143 Uiso 1 1 calc GR . . . .
H44C H 0.6768 0.6986 0.4106 0.143 Uiso 1 1 calc GR . . . .
C45 C 0.7301(9) 0.5790(7) 0.5131(6) 0.073(5) Uani 1 1 d . . . . .
H45A H 0.7679 0.5705 0.5374 0.109 Uiso 1 1 calc GR . . . .
H45B H 0.7199 0.5448 0.4906 0.109 Uiso 1 1 calc GR . . . .
H45C H 0.6936 0.5881 0.5339 0.109 Uiso 1 1 calc GR . . . .
C46 C 0.7917(10) 0.7927(9) 0.4306(7) 0.092(6) Uani 1 1 d . . . . .
H46A H 0.7843 0.7645 0.4015 0.139 Uiso 1 1 calc GR . . . .
H46B H 0.8214 0.8231 0.4203 0.139 Uiso 1 1 calc GR . . . .
H46C H 0.7508 0.8107 0.4382 0.139 Uiso 1 1 calc GR . . . .
C47 C 0.9125(8) 0.7385(12) 0.4829(9) 0.117(9) Uani 1 1 d . . . . .
H47A H 0.9335 0.7245 0.5167 0.175 Uiso 1 1 calc GR . . . .
H47B H 0.9338 0.7743 0.4721 0.175 Uiso 1 1 calc GR . . . .
H47C H 0.9156 0.7084 0.4555 0.175 Uiso 1 1 calc GR . . . .
C48 C 0.8227(11) 0.8090(8) 0.5476(8) 0.096(6) Uani 1 1 d . . . . .
H48A H 0.7784 0.8119 0.5575 0.143 Uiso 1 1 calc GR . . . .
H48B H 0.8370 0.8473 0.5357 0.143 Uiso 1 1 calc GR . . . .
H48C H 0.8505 0.7962 0.5784 0.143 Uiso 1 1 calc GR . . . .
La2 La 0.06382(4) 0.80551(4) 0.22920(3) 0.0564(3) Uani 1 1 d . . . . .
Si3 Si -0.0783(3) 0.7471(3) 0.2563(2) 0.094(2) Uani 1 1 d . . . . .
Si4 Si -0.0857(2) 0.8624(3) 0.1918(2) 0.0886(18) Uani 1 1 d . . . . .
O2 O 0.2438(4) 0.8170(4) 0.3986(3) 0.0475(16) Uani 1 1 d . U . . .
N6 N 0.0853(5) 0.8629(6) 0.3142(5) 0.063(3) Uani 1 1 d . . . . .
N7 N 0.1278(6) 0.7737(6) 0.3133(5) 0.060(3) Uani 1 1 d . . . . .
N8 N 0.4147(5) 0.7631(5) 0.3615(5) 0.055(3) Uani 1 1 d . . . . .
N9 N 0.3732(5) 0.8527(6) 0.3398(5) 0.056(3) Uani 1 1 d . . . . .
N10 N -0.0471(6) 0.8069(7) 0.2274(5) 0.070(4) Uani 1 1 d . . . . .
C49 C 0.1141(7) 0.8203(7) 0.3402(6) 0.058(4) Uani 1 1 d . . . . .
C50 C 0.1257(7) 0.8250(7) 0.4004(6) 0.053(2) Uani 1 1 d . U . . .
C51 C 0.0778(7) 0.8300(8) 0.4335(7) 0.071(5) Uani 1 1 d . . . . .
H51 H 0.0350 0.8331 0.4182 0.085 Uiso 1 1 calc R . . . .
C52 C 0.0880(9) 0.8308(9) 0.4895(8) 0.089(6) Uani 1 1 d . . . . .
H52 H 0.0525 0.8318 0.5109 0.107 Uiso 1 1 calc R . . . .
C53 C 0.1520(8) 0.8303(9) 0.5141(7) 0.078(5) Uani 1 1 d . . . . .
H53 H 0.1602 0.8343 0.5515 0.093 Uiso 1 1 calc R . . . .
C54 C 0.2004(7) 0.8236(6) 0.4814(5) 0.0516(19) Uani 1 1 d . U . . .
C55 C 0.1896(7) 0.8207(6) 0.4252(5) 0.0509(17) Uani 1 1 d . U . . .
C61 C 0.3549(4) 0.8124(4) 0.4314(2) 0.049(2) Uani 1 1 d . U . . .
C60 C 0.3997(3) 0.8134(4) 0.4751(3) 0.057(4) Uani 1 1 d G . . . .
H60 H 0.4442 0.8111 0.4700 0.068 Uiso 1 1 calc R . . . .
C59 C 0.3793(4) 0.8177(5) 0.5262(3) 0.062(4) Uani 1 1 d G . . . .
H59 H 0.4100 0.8184 0.5561 0.074 Uiso 1 1 calc R . . . .
C58 C 0.3142(4) 0.8211(4) 0.5337(2) 0.055(4) Uani 1 1 d G . . . .
H58 H 0.3003 0.8240 0.5686 0.065 Uiso 1 1 calc R . . . .
C57 C 0.2694(3) 0.8201(4) 0.4900(3) 0.0509(19) Uani 1 1 d G U . . .
C56 C 0.2898(3) 0.8157(4) 0.4388(3) 0.0463(17) Uani 1 1 d G U . . .
C62 C 0.3818(6) 0.8102(7) 0.3769(6) 0.053(4) Uani 1 1 d . . . . .
C63 C 0.0691(7) 0.9192(7) 0.3377(7) 0.063(4) Uani 1 1 d . . . . .
C64 C 0.0074(9) 0.9375(8) 0.3339(8) 0.084(6) Uani 1 1 d . . . . .
H64 H -0.0249 0.9145 0.3154 0.101 Uiso 1 1 calc R . . . .
C65 C -0.0084(10) 0.9893(9) 0.3569(9) 0.094(6) Uani 1 1 d . . . . .
H65 H -0.0520 1.0014 0.3536 0.113 Uiso 1 1 calc R . . . .
C66 C 0.0362(12) 1.0249(10) 0.3846(8) 0.099(7) Uani 1 1 d . . . . .
C67 C 0.1009(10) 1.0064(10) 0.3864(8) 0.089(6) Uani 1 1 d . . . . .
H67 H 0.1341 1.0308 0.4019 0.107 Uiso 1 1 calc R . . . .
C68 C 0.1152(8) 0.9538(8) 0.3657(7) 0.076(5) Uani 1 1 d . . . . .
H68 H 0.1581 0.9399 0.3704 0.092 Uiso 1 1 calc R . . . .
C69 C 0.0187(13) 1.0808(10) 0.4102(11) 0.127(9) Uani 1 1 d . . . . .
H69A H -0.0045 1.1059 0.3838 0.191 Uiso 1 1 calc GR . . . .
H69B H 0.0577 1.1008 0.4246 0.191 Uiso 1 1 calc GR . . . .
H69C H -0.0087 1.0725 0.4392 0.191 Uiso 1 1 calc GR . . . .
C70 C 0.1522(7) 0.7204(8) 0.3346(7) 0.067(4) Uani 1 1 d . . . . .
C71 C 0.1283(8) 0.6900(8) 0.3777(7) 0.071(4) Uani 1 1 d . . . . .
H71 H 0.0950 0.7071 0.3962 0.085 Uiso 1 1 calc R . . . .
C72 C 0.1525(8) 0.6355(8) 0.3938(7) 0.069(4) Uani 1 1 d . . . . .
H72 H 0.1360 0.6167 0.4235 0.082 Uiso 1 1 calc R . . . .
C73 C 0.1982(8) 0.6089(7) 0.3685(7) 0.068(4) Uani 1 1 d . . . . .
C74 C 0.2215(8) 0.6376(8) 0.3251(8) 0.077(5) Uani 1 1 d . . . . .
H74 H 0.2548 0.6196 0.3073 0.093 Uiso 1 1 calc R . . . .
C75 C 0.1983(8) 0.6911(8) 0.3070(6) 0.070(4) Uani 1 1 d . . . . .
H75 H 0.2135 0.7080 0.2759 0.084 Uiso 1 1 calc R . . . .
C76 C 0.2234(9) 0.5495(8) 0.3846(7) 0.079(5) Uani 1 1 d . . . . .
H76A H 0.2280 0.5469 0.4236 0.118 Uiso 1 1 calc GR . . . .
H76B H 0.2654 0.5436 0.3705 0.118 Uiso 1 1 calc GR . . . .
H76C H 0.1935 0.5194 0.3704 0.118 Uiso 1 1 calc GR . . . .
C77 C 0.4181(7) 0.7124(7) 0.3929(6) 0.058(4) Uani 1 1 d . . . . .
C78 C 0.3639(7) 0.6831(7) 0.4085(6) 0.058(4) Uani 1 1 d . . . . .
H78 H 0.3225 0.6983 0.3983 0.070 Uiso 1 1 calc R . . . .
C79 C 0.3691(9) 0.6326(8) 0.4384(7) 0.075(5) Uani 1 1 d . . . . .
H79 H 0.3314 0.6128 0.4471 0.090 Uiso 1 1 calc R . . . .
C80 C 0.4291(8) 0.6102(7) 0.4559(6) 0.063(4) Uani 1 1 d . . . . .
C81 C 0.4806(9) 0.6376(7) 0.4379(6) 0.067(4) Uani 1 1 d . . . . .
H81 H 0.5215 0.6203 0.4459 0.081 Uiso 1 1 calc R . . . .
C82 C 0.4779(7) 0.6882(7) 0.4093(6) 0.062(4) Uani 1 1 d . . . . .
H82 H 0.5163 0.7069 0.4005 0.075 Uiso 1 1 calc R . . . .
C83 C 0.4331(12) 0.5566(9) 0.4916(8) 0.110(8) Uani 1 1 d . . . . .
H83A H 0.4691 0.5319 0.4825 0.165 Uiso 1 1 calc GR . . . .
H83B H 0.3931 0.5344 0.4866 0.165 Uiso 1 1 calc GR . . . .
H83C H 0.4399 0.5689 0.5289 0.165 Uiso 1 1 calc GR . . . .
C84 C 0.3474(7) 0.9078(7) 0.3528(6) 0.057(4) Uani 1 1 d . . . . .
C85 C 0.2975(8) 0.9313(7) 0.3184(8) 0.072(5) Uani 1 1 d . . . . .
H85 H 0.2813 0.9091 0.2884 0.086 Uiso 1 1 calc R . . . .
C86 C 0.2720(8) 0.9848(8) 0.3272(9) 0.080(4) Uani 1 1 d . U . . .
H86 H 0.2383 0.9990 0.3031 0.096 Uiso 1 1 calc R . . . .
C87 C 0.2938(9) 1.0195(8) 0.3704(9) 0.083(4) Uani 1 1 d . U . . .
C88 C 0.3431(8) 0.9953(8) 0.4049(9) 0.081(4) Uani 1 1 d . U . . .
H88 H 0.3583 1.0163 0.4359 0.097 Uiso 1 1 calc R . . . .
C89 C 0.3698(8) 0.9416(7) 0.3945(7) 0.069(5) Uani 1 1 d . . . . .
H89 H 0.4050 0.9279 0.4173 0.082 Uiso 1 1 calc R . . . .
C90 C 0.2590(10) 1.0780(7) 0.3865(9) 0.099(6) Uani 1 1 d . U . . .
H90A H 0.2633 1.1077 0.3590 0.148 Uiso 1 1 calc GR . . . .
H90B H 0.2787 1.0923 0.4206 0.148 Uiso 1 1 calc GR . . . .
H90C H 0.2134 1.0700 0.3899 0.148 Uiso 1 1 calc GR . . . .
C91 C -0.1526(12) 0.7177(14) 0.2220(12) 0.153(12) Uani 1 1 d . . . . .
H91A H -0.1794 0.7501 0.2078 0.229 Uiso 1 1 calc GR . . . .
H91B H -0.1761 0.6951 0.2472 0.229 Uiso 1 1 calc GR . . . .
H91C H -0.1416 0.6923 0.1926 0.229 Uiso 1 1 calc GR . . . .
C92 C -0.0946(15) 0.7610(14) 0.3260(9) 0.162(13) Uani 1 1 d . . . . .
H92A H -0.0542 0.7695 0.3470 0.242 Uiso 1 1 calc GR . . . .
H92B H -0.1147 0.7264 0.3406 0.242 Uiso 1 1 calc GR . . . .
H92C H -0.1236 0.7946 0.3276 0.242 Uiso 1 1 calc GR . . . .
C93 C -0.0145(11) 0.6872(10) 0.2566(9) 0.110(8) Uani 1 1 d . . . . .
H93A H 0.0200 0.6996 0.2348 0.166 Uiso 1 1 calc GR . . . .
H93B H -0.0339 0.6511 0.2420 0.166 Uiso 1 1 calc GR . . . .
H93C H 0.0032 0.6803 0.2933 0.166 Uiso 1 1 calc GR . . . .
C94 C -0.1217(11) 0.8360(11) 0.1246(9) 0.123(9) Uani 1 1 d . . . . .
H94A H -0.0871 0.8264 0.1018 0.185 Uiso 1 1 calc GR . . . .
H94B H -0.1487 0.8668 0.1077 0.185 Uiso 1 1 calc GR . . . .
H94C H -0.1477 0.8010 0.1295 0.185 Uiso 1 1 calc GR . . . .
C95 C -0.1507(9) 0.8974(13) 0.2275(10) 0.132(10) Uani 1 1 d . . . . .
H95A H -0.1392 0.8965 0.2659 0.198 Uiso 1 1 calc GR . . . .
H95B H -0.1910 0.8761 0.2196 0.198 Uiso 1 1 calc GR . . . .
H95C H -0.1562 0.9381 0.2157 0.198 Uiso 1 1 calc GR . . . .
C96 C -0.0258(8) 0.9208(8) 0.1820(8) 0.082(5) Uani 1 1 d . . . . .
H96A H 0.0007 0.9270 0.2153 0.123 Uiso 1 1 calc GR . . . .
H96B H -0.0482 0.9572 0.1716 0.123 Uiso 1 1 calc GR . . . .
H96C H 0.0015 0.9090 0.1539 0.123 Uiso 1 1 calc GR . . . .
C223 C 0.110(2) 0.848(2) 0.8163(14) 0.14(2) Uiso 0.5 1 d D U . A 2
H22A H 0.0709 0.8678 0.8257 0.209 Uiso 0.5 1 calc GR . . A 2
H22B H 0.1457 0.8588 0.8422 0.209 Uiso 0.5 1 calc GR . . A 2
H22C H 0.1038 0.8058 0.8168 0.209 Uiso 0.5 1 calc GR . . A 2
C224 C 0.1258(15) 0.8671(14) 0.7612(11) 0.144(17) Uiso 0.5 1 d D U . A 2
C225 C 0.1042(16) 0.8343(13) 0.7170(14) 0.126(16) Uiso 0.5 1 d DG U . A 2
H225 H 0.0800 0.7997 0.7213 0.152 Uiso 0.5 1 calc R . . A 2
C226 C 0.1180(18) 0.8521(17) 0.6663(12) 0.141(19) Uiso 0.5 1 d DG U . A 2
H226 H 0.1032 0.8297 0.6361 0.169 Uiso 0.5 1 calc R . . A 2
C227 C 0.1534(18) 0.9027(17) 0.6599(11) 0.13(2) Uiso 0.5 1 d G . . A 2
H227 H 0.1629 0.9149 0.6253 0.156 Uiso 0.5 1 calc R . . A 2
C228 C 0.1750(18) 0.9356(14) 0.7042(15) 0.140(18) Uiso 0.5 1 d DG U . A 2
H228 H 0.1992 0.9702 0.6998 0.168 Uiso 0.5 1 calc R . . A 2
C229 C 0.1612(17) 0.9178(14) 0.7548(12) 0.130(18) Uiso 0.5 1 d DG U . A 2
H229 H 0.1759 0.9402 0.7851 0.156 Uiso 0.5 1 calc R . . A 2
C216 C 0.0803(13) 0.6633(17) 0.5290(17) 0.119(16) Uiso 0.5 1 d D U . B 2
H21D H 0.0796 0.6856 0.4957 0.179 Uiso 0.5 1 calc GR . . B 2
H21E H 0.0699 0.6893 0.5581 0.179 Uiso 0.5 1 calc GR . . B 2
H21F H 0.0484 0.6318 0.5253 0.179 Uiso 0.5 1 calc GR . . B 2
C217 C 0.1464(9) 0.6373(10) 0.5414(9) 0.069(8) Uiso 0.5 1 d D U . B 2
C218 C 0.1546(11) 0.5813(10) 0.5623(12) 0.101(13) Uiso 0.5 1 d DG U . B 2
H218 H 0.1182 0.5584 0.5692 0.121 Uiso 0.5 1 calc R . . B 2
C219 C 0.2160(14) 0.5589(10) 0.5732(13) 0.105(13) Uiso 0.5 1 d DG U . B 2
H219 H 0.2216 0.5206 0.5875 0.126 Uiso 0.5 1 calc R . . B 2
C220 C 0.2692(10) 0.5924(12) 0.5632(12) 0.094(12) Uiso 0.5 1 d DG U . B 2
H220 H 0.3112 0.5771 0.5706 0.113 Uiso 0.5 1 calc R . . B 2
C221 C 0.2610(9) 0.6485(11) 0.5423(12) 0.072(9) Uiso 0.5 1 d DG U . B 2
H221 H 0.2974 0.6714 0.5354 0.086 Uiso 0.5 1 calc R . . B 2
C222 C 0.1996(11) 0.6709(9) 0.5314(11) 0.088(12) Uiso 0.5 1 d DG U . B 2
H222 H 0.1940 0.7092 0.5171 0.105 Uiso 0.5 1 calc R . . B 2
C97 C 0.327(2) 0.997(2) 0.5585(17) 0.25(2) Uiso 1 1 d . . . . .
H97A H 0.3463 1.0329 0.5451 0.368 Uiso 1 1 calc GR . . . .
H97B H 0.3358 0.9643 0.5356 0.368 Uiso 1 1 calc GR . . . .
H97C H 0.3447 0.9896 0.5949 0.368 Uiso 1 1 calc GR . . . .
C98 C 0.2604(17) 1.0053(14) 0.5584(13) 0.140(10) Uiso 1 1 d . . . . .
C99 C 0.2330(15) 1.0373(13) 0.5970(13) 0.143(10) Uiso 1 1 d . . . . .
H99 H 0.2583 1.0502 0.6277 0.171 Uiso 1 1 calc R . . . .
C100 C 0.1664(16) 1.0509(14) 0.5907(13) 0.148(11) Uiso 1 1 d . . . . .
H100 H 0.1482 1.0780 0.6139 0.178 Uiso 1 1 calc R . . . .
C101 C 0.1290(19) 1.0241(17) 0.5505(15) 0.180(14) Uiso 1 1 d . . . . .
H101 H 0.0846 1.0327 0.5442 0.216 Uiso 1 1 calc R . . . .
C102 C 0.159(2) 0.9852(19) 0.5207(16) 0.196(16) Uiso 1 1 d . . . . .
H102 H 0.1325 0.9603 0.4979 0.235 Uiso 1 1 calc R . . . .
C103 C 0.2196(18) 0.9796(16) 0.5210(14) 0.163(12) Uiso 1 1 d . . . . .
H103 H 0.2368 0.9565 0.4942 0.195 Uiso 1 1 calc R . . . .
C209 C -0.097(3) 0.526(2) 0.1345(15) 0.16(2) Uiso 0.5 1 d D U . C 2
H20A H -0.1354 0.5201 0.1103 0.235 Uiso 0.5 1 calc GR . . C 2
H20B H -0.0655 0.4952 0.1283 0.235 Uiso 0.5 1 calc GR . . C 2
H20C H -0.0783 0.5643 0.1279 0.235 Uiso 0.5 1 calc GR . . C 2
C210 C -0.1146(16) 0.5226(16) 0.1908(13) 0.27(4) Uiso 0.5 1 d D U . C 2
C215 C -0.153(2) 0.5674(16) 0.2086(19) 0.27(4) Uiso 0.5 1 d DG U . C 2
H215 H -0.1662 0.5983 0.1852 0.325 Uiso 0.5 1 calc R . . C 2
C214 C -0.171(2) 0.567(2) 0.261(2) 0.20(3) Uiso 0.5 1 d DG U . C 2
H214 H -0.1965 0.5974 0.2729 0.245 Uiso 0.5 1 calc R . . C 2
C213 C -0.150(2) 0.522(2) 0.2948(15) 0.44(12) Uiso 0.5 1 d DG U . C 2
H213 H -0.1628 0.5213 0.3304 0.523 Uiso 0.5 1 calc R . . C 2
C212 C -0.113(2) 0.4769(18) 0.2770(14) 0.14(2) Uiso 0.5 1 d DG U . C 2
H212 H -0.0988 0.4459 0.3004 0.171 Uiso 0.5 1 calc R . . C 2
C211 C -0.0946(16) 0.4774(14) 0.2250(14) 0.094(13) Uiso 0.5 1 d DG U . C 2
H211 H -0.0686 0.4468 0.2128 0.113 Uiso 0.5 1 calc R . . C 2
C104 C 0.245(2) 0.753(2) 0.6624(18) 0.109(14) Uiso 0.5 1 d . . . . .
H10D H 0.2815 0.7506 0.6403 0.164 Uiso 0.5 1 calc GR . . . .
H10E H 0.2453 0.7910 0.6804 0.164 Uiso 0.5 1 calc GR . . . .
H10F H 0.2050 0.7485 0.6400 0.164 Uiso 0.5 1 calc GR . . . .
C105 C 0.2500(10) 0.7065(9) 0.7021(8) 0.086(5) Uiso 1 1 d . . . . .
C106 C 0.2493(9) 0.6494(9) 0.7015(8) 0.081(5) Uiso 1 1 d . . . . .
H106 H 0.2483 0.6291 0.6685 0.097 Uiso 1 1 calc R . . . .
C107 C 0.2500 0.6177(12) 0.7500 0.076(7) Uiso 1 2 d S T P . .
H107 H 0.2500 0.5761 0.7500 0.091 Uiso 1 2 calc RS T P . .
C108 C 0.2500 0.7357(15) 0.7500 0.098(9) Uiso 1 2 d S T P . .
H108 H 0.2500 0.7773 0.7500 0.118 Uiso 1 2 calc RS T P . .
C110 C -0.1295(12) 0.5117(11) 0.2479(9) 0.065(8) Uiso 0.5 1 d D U . D 1
C115 C -0.1627(14) 0.5358(14) 0.2033(12) 0.141(18) Uiso 0.5 1 d DG U . D 1
H115 H -0.1998 0.5590 0.2071 0.170 Uiso 0.5 1 calc R . . D 1
C114 C -0.1418(18) 0.5259(18) 0.1530(10) 0.17(2) Uiso 0.5 1 d DG U . D 1
H114 H -0.1645 0.5424 0.1224 0.202 Uiso 0.5 1 calc R . . D 1
C113 C -0.0875(18) 0.4920(17) 0.1473(10) 0.115(16) Uiso 0.5 1 d G . . D 1
H113 H -0.0732 0.4852 0.1129 0.138 Uiso 0.5 1 calc R . . D 1
C112 C -0.0543(14) 0.4679(15) 0.1919(14) 0.137(18) Uiso 0.5 1 d DG U . D 1
H112 H -0.0172 0.4447 0.1881 0.164 Uiso 0.5 1 calc R . . D 1
C111 C -0.0752(13) 0.4778(13) 0.2423(11) 0.114(15) Uiso 0.5 1 d DG U . D 1
H111 H -0.0525 0.4613 0.2728 0.136 Uiso 0.5 1 calc R . . D 1
C109 C -0.152(2) 0.519(2) 0.3025(12) 0.15(3) Uiso 0.5 1 d D U . D 1
H10A H -0.1408 0.5585 0.3157 0.220 Uiso 0.5 1 calc GR . . D 1
H10B H -0.1313 0.4900 0.3265 0.220 Uiso 0.5 1 calc GR . . D 1
H10C H -0.1987 0.5142 0.3010 0.220 Uiso 0.5 1 calc GR . . D 1
C123 C 0.159(2) 0.870(2) 0.6604(12) 0.16(2) Uiso 0.5 1 d D U . E 1
H12A H 0.1637 0.8287 0.6527 0.240 Uiso 0.5 1 calc GR . . E 1
H12B H 0.1990 0.8909 0.6551 0.240 Uiso 0.5 1 calc GR . . E 1
H12C H 0.1242 0.8867 0.6363 0.240 Uiso 0.5 1 calc GR . . E 1
C124 C 0.1421(13) 0.8780(13) 0.7177(9) 0.105(13) Uiso 0.5 1 d D U . E 1
C125 C 0.1556(17) 0.9308(12) 0.7436(13) 0.15(2) Uiso 0.5 1 d DG U . E 1
H125 H 0.1745 0.9619 0.7253 0.183 Uiso 0.5 1 calc R . . E 1
C126 C 0.1414(18) 0.9380(12) 0.7962(13) 0.145(18) Uiso 0.5 1 d DG U . E 1
H126 H 0.1506 0.9741 0.8139 0.174 Uiso 0.5 1 calc R . . E 1
C127 C 0.1137(16) 0.8925(14) 0.8230(9) 0.092(11) Uiso 0.5 1 d G U . E 1
H127 H 0.1040 0.8974 0.8590 0.110 Uiso 0.5 1 calc R . . E 1
C128 C 0.1002(16) 0.8397(12) 0.7971(11) 0.110(15) Uiso 0.5 1 d DG U . E 1
H128 H 0.0813 0.8086 0.8154 0.132 Uiso 0.5 1 calc R . . E 1
C129 C 0.1144(14) 0.8325(11) 0.7445(11) 0.080(10) Uiso 0.5 1 d DG U . E 1
H129 H 0.1052 0.7964 0.7268 0.096 Uiso 0.5 1 calc R . . E 1
C116 C 0.2834(15) 0.619(2) 0.556(2) 0.15(2) Uiso 0.5 1 d D U . F 1
H11A H 0.2989 0.6175 0.5937 0.218 Uiso 0.5 1 calc GR . . F 1
H11B H 0.2991 0.6541 0.5395 0.218 Uiso 0.5 1 calc GR . . F 1
H11C H 0.2992 0.5841 0.5378 0.218 Uiso 0.5 1 calc GR . . F 1
C117 C 0.2119(13) 0.6185(14) 0.5513(12) 0.138(16) Uiso 0.5 1 d D U . F 1
C122 C 0.1790(19) 0.6678(13) 0.5317(17) 0.16(2) Uiso 0.5 1 d DG U . F 1
H122 H 0.2022 0.7013 0.5215 0.196 Uiso 0.5 1 calc R . . F 1
C121 C 0.1123(19) 0.6682(16) 0.5270(19) 0.17(2) Uiso 0.5 1 d DG U . F 1
H121 H 0.0899 0.7019 0.5137 0.205 Uiso 0.5 1 calc R . . F 1
C120 C 0.0785(14) 0.6193(19) 0.5419(16) 0.132(18) Uiso 0.5 1 d DG U . F 1
H120 H 0.0329 0.6195 0.5387 0.158 Uiso 0.5 1 calc R . . F 1
C119 C 0.1113(16) 0.5700(15) 0.5615(15) 0.133(19) Uiso 0.5 1 d G . . F 1
H119 H 0.0882 0.5366 0.5716 0.159 Uiso 0.5 1 calc R . . F 1
C118 C 0.1780(16) 0.5696(12) 0.5661(14) 0.095(12) Uiso 0.5 1 d DG U . F 1
H118 H 0.2005 0.5359 0.5795 0.114 Uiso 0.5 1 calc R . . F 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
La1 Si1 3.447(4) . ?
La1 Si2 3.356(4) . ?
La1 N1 2.557(11) . ?
La1 N2 2.487(12) . ?
La1 N3 2.528(10) 2_656 ?
La1 N4 2.513(10) 2_656 ?
La1 N5 2.319(10) . ?
La1 C1 2.931(12) . ?
La1 C14 2.926(12) 2_656 ?
Si1 N5 1.686(11) . ?
Si1 C43 1.864(17) . ?
Si1 C44 1.884(18) . ?
Si1 C45 1.858(16) . ?
Si2 N5 1.710(12) . ?
Si2 C46 1.874(16) . ?
Si2 C47 1.852(17) . ?
Si2 C48 1.895(19) . ?
O1 C7 1.332(14) . ?
O1 C8 1.348(15) . ?
N1 C1 1.325(17) . ?
N1 C15 1.424(17) . ?
N2 C1 1.328(16) . ?
N2 C22 1.416(18) . ?
N3 La1 2.528(10) 2_656 ?
N3 C14 1.329(16) . ?
N3 C29 1.397(17) . ?
N4 La1 2.514(10) 2_656 ?
N4 C14 1.320(17) . ?
N4 C36 1.397(18) . ?
C1 C2 1.507(16) . ?
C2 C3 1.405(15) . ?
C2 C7 1.436(18) . ?
C3 H3 0.9500 . ?
C3 C4 1.413(18) . ?
C4 H4 0.9500 . ?
C4 C5 1.36(2) . ?
C5 H5 0.9500 . ?
C5 C6 1.426(16) . ?
C6 C7 1.418(17) . ?
C6 C9 1.439(17) . ?
C8 C9 1.423(16) . ?
C8 C13 1.391(17) . ?
C9 C10 1.374(19) . ?
C10 H10 0.9500 . ?
C10 C11 1.384(19) . ?
C11 H11 0.9500 . ?
C11 C12 1.412(18) . ?
C12 H12 0.9500 . ?
C12 C13 1.370(18) . ?
C13 C14 1.531(16) . ?
C14 La1 2.926(12) 2_656 ?
C15 C16 1.41(2) . ?
C15 C20 1.36(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.39(2) . ?
C17 H17 0.9500 . ?
C17 C18 1.34(3) . ?
C18 C19 1.42(3) . ?
C18 C21 1.50(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.39(2) . ?
C20 H20 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.353(19) . ?
C22 C27 1.405(17) . ?
C23 H23 0.9500 . ?
C23 C24 1.39(2) . ?
C24 H24 0.9500 . ?
C24 C25 1.40(2) . ?
C25 C26 1.38(3) . ?
C25 C28 1.59(3) . ?
C26 H26 0.9500 . ?
C26 C27 1.37(2) . ?
C27 H27 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.444(19) . ?
C29 C34 1.411(18) . ?
C30 H30 0.9500 . ?
C30 C31 1.33(2) . ?
C31 H31 0.9500 . ?
C31 C32 1.40(2) . ?
C32 C33 1.34(2) . ?
C32 C35 1.53(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.37(2) . ?
C34 H34 0.9500 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.39(2) . ?
C36 C41 1.40(2) . ?
C37 H37 0.9500 . ?
C37 C38 1.42(2) . ?
C38 H38 0.9500 . ?
C38 C39 1.34(3) . ?
C39 C40 1.39(2) . ?
C39 C42 1.51(2) . ?
C40 H40 0.9500 . ?
C40 C41 1.39(2) . ?
C41 H41 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
La2 Si3 3.374(5) . ?
La2 Si4 3.449(5) . ?
La2 N6 2.521(12) . ?
La2 N7 2.523(12) . ?
La2 N8 2.552(12) 2 ?
La2 N9 2.502(13) 2 ?
La2 N10 2.316(12) . ?
La2 C49 2.929(16) . ?
La2 C62 2.982(15) 2 ?
Si3 N10 1.702(16) . ?
Si3 C91 1.85(2) . ?
Si3 C92 1.84(2) . ?
Si3 C93 1.91(2) . ?
Si4 N10 1.719(16) . ?
Si4 C94 1.90(2) . ?
Si4 C95 1.87(2) . ?
Si4 C96 1.858(19) . ?
O2 C55 1.362(16) . ?
O2 C56 1.341(10) . ?
N6 C49 1.30(2) . ?
N6 C63 1.47(2) . ?
N7 C49 1.305(19) . ?
N7 C70 1.41(2) . ?
N8 La2 2.552(12) 2 ?
N8 C62 1.350(19) . ?
N8 C77 1.402(19) . ?
N9 La2 2.502(13) 2 ?
N9 C62 1.349(18) . ?
N9 C84 1.42(2) . ?
C49 C50 1.52(2) . ?
C50 C51 1.356(19) . ?
C50 C55 1.432(19) . ?
C51 H51 0.9500 . ?
C51 C52 1.41(2) . ?
C52 H52 0.9500 . ?
C52 C53 1.43(2) . ?
C53 H53 0.9500 . ?
C53 C54 1.36(2) . ?
C54 C55 1.418(18) . ?
C54 C57 1.444(15) . ?
C61 C60 1.3900 . ?
C61 C56 1.3900 . ?
C61 C62 1.522(16) . ?
C60 H60 0.9500 . ?
C60 C59 1.3900 . ?
C59 H59 0.9500 . ?
C59 C58 1.3900 . ?
C58 H58 0.9500 . ?
C58 C57 1.3900 . ?
C57 C56 1.3900 . ?
C62 La2 2.982(15) 2 ?
C63 C64 1.35(2) . ?
C63 C68 1.39(2) . ?
C64 H64 0.9500 . ?
C64 C65 1.37(2) . ?
C65 H65 0.9500 . ?
C65 C66 1.39(3) . ?
C66 C67 1.41(3) . ?
C66 C69 1.49(3) . ?
C67 H67 0.9500 . ?
C67 C68 1.35(3) . ?
C68 H68 0.9500 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 C71 1.41(2) . ?
C70 C75 1.40(2) . ?
C71 H71 0.9500 . ?
C71 C72 1.39(2) . ?
C72 H72 0.9500 . ?
C72 C73 1.33(2) . ?
C73 C74 1.39(2) . ?
C73 C76 1.50(2) . ?
C74 H74 0.9500 . ?
C74 C75 1.38(2) . ?
C75 H75 0.9500 . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 C78 1.40(2) . ?
C77 C82 1.40(2) . ?
C78 H78 0.9500 . ?
C78 C79 1.38(2) . ?
C79 H79 0.9500 . ?
C79 C80 1.40(2) . ?
C80 C81 1.35(2) . ?
C80 C83 1.52(2) . ?
C81 H81 0.9500 . ?
C81 C82 1.36(2) . ?
C82 H82 0.9500 . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 C85 1.41(2) . ?
C84 C89 1.36(2) . ?
C85 H85 0.9500 . ?
C85 C86 1.36(2) . ?
C86 H86 0.9500 . ?
C86 C87 1.40(3) . ?
C87 C88 1.41(2) . ?
C87 C90 1.59(3) . ?
C88 H88 0.9500 . ?
C88 C89 1.38(2) . ?
C89 H89 0.9500 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C91 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C223 H22A 0.9800 . ?
C223 H22B 0.9800 . ?
C223 H22C 0.9800 . ?
C223 C224 1.512(19) . ?
C224 C225 1.3900 . ?
C224 C229 1.3900 . ?
C225 H225 0.9500 . ?
C225 C226 1.3900 . ?
C226 H226 0.9500 . ?
C226 C227 1.3900 . ?
C227 H227 0.9500 . ?
C227 C228 1.3900 . ?
C228 H228 0.9500 . ?
C228 C229 1.3900 . ?
C229 H229 0.9500 . ?
C216 H21D 0.9800 . ?
C216 H21E 0.9800 . ?
C216 H21F 0.9800 . ?
C216 C217 1.515(19) . ?
C217 C218 1.3900 . ?
C217 C222 1.3900 . ?
C218 H218 0.9500 . ?
C218 C219 1.3900 . ?
C219 H219 0.9500 . ?
C219 C220 1.3900 . ?
C220 H220 0.9500 . ?
C220 C221 1.3900 . ?
C221 H221 0.9500 . ?
C221 C222 1.3900 . ?
C222 H222 0.9500 . ?
C97 H97A 0.9800 . ?
C97 H97B 0.9800 . ?
C97 H97C 0.9800 . ?
C97 C98 1.40(4) . ?
C98 C99 1.37(4) . ?
C98 C103 1.36(4) . ?
C99 H99 0.9500 . ?
C99 C100 1.42(4) . ?
C100 H100 0.9500 . ?
C100 C101 1.38(4) . ?
C101 H101 0.9500 . ?
C101 C102 1.35(5) . ?
C102 H102 0.9500 . ?
C102 C103 1.28(4) . ?
C103 H103 0.9500 . ?
C209 H20A 0.9800 . ?
C209 H20B 0.9800 . ?
C209 H20C 0.9800 . ?
C209 C210 1.49(2) . ?
C210 C215 1.3900 . ?
C210 C211 1.3900 . ?
C215 H215 0.9500 . ?
C215 C214 1.3900 . ?
C214 H214 0.9500 . ?
C214 C213 1.3900 . ?
C213 H213 0.9500 . ?
C213 C212 1.3900 . ?
C212 H212 0.9500 . ?
C212 C211 1.3900 . ?
C211 H211 0.9500 . ?
C104 H10D 0.9800 . ?
C104 H10E 0.9800 . ?
C104 H10F 0.9800 . ?
C104 C105 1.46(5) . ?
C105 C106 1.31(3) . ?
C105 C108 1.38(2) . ?
C106 H106 0.9500 . ?
C106 C107 1.42(2) . ?
C107 C106 1.42(2) 2_556 ?
C107 H107 0.9500 . ?
C108 C105 1.38(2) 2_556 ?
C108 H108 0.9500 . ?
C110 C115 1.3900 . ?
C110 C111 1.3900 . ?
C110 C109 1.495(19) . ?
C115 H115 0.9500 . ?
C115 C114 1.3900 . ?
C114 H114 0.9500 . ?
C114 C113 1.3900 . ?
C113 H113 0.9500 . ?
C113 C112 1.3900 . ?
C112 H112 0.9500 . ?
C112 C111 1.3900 . ?
C111 H111 0.9500 . ?
C109 H10A 0.9800 . ?
C109 H10B 0.9800 . ?
C109 H10C 0.9800 . ?
C123 H12A 0.9800 . ?
C123 H12B 0.9800 . ?
C123 H12C 0.9800 . ?
C123 C124 1.52(2) . ?
C124 C125 1.3900 . ?
C124 C129 1.3900 . ?
C125 H125 0.9500 . ?
C125 C126 1.3900 . ?
C126 H126 0.9500 . ?
C126 C127 1.3900 . ?
C127 H127 0.9500 . ?
C127 C128 1.3900 . ?
C128 H128 0.9500 . ?
C128 C129 1.3900 . ?
C129 H129 0.9500 . ?
C116 H11A 0.9800 . ?
C116 H11B 0.9800 . ?
C116 H11C 0.9800 . ?
C116 C117 1.490(19) . ?
C117 C122 1.3900 . ?
C117 C118 1.3900 . ?
C122 H122 0.9500 . ?
C122 C121 1.3900 . ?
C121 H121 0.9500 . ?
C121 C120 1.3900 . ?
C120 H120 0.9500 . ?
C120 C119 1.3900 . ?
C119 H119 0.9500 . ?
C119 C118 1.3900 . ?
C118 H118 0.9500 . ?

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
Si2 La1 Si1 53.61(11) . . ?
N1 La1 Si1 93.7(3) . . ?
N1 La1 Si2 102.9(3) . . ?
N1 La1 C1 26.9(3) . . ?
N1 La1 C14 145.4(3) . 2_656 ?
N2 La1 Si1 97.2(3) . . ?
N2 La1 Si2 144.1(2) . . ?
N2 La1 N1 53.6(4) . . ?
N2 La1 N3 108.8(4) . 2_656 ?
N2 La1 N4 116.0(4) . 2_656 ?
N2 La1 C1 26.8(4) . . ?
N2 La1 C14 117.6(4) . 2_656 ?
N3 La1 Si1 99.5(3) 2_656 . ?
N3 La1 Si2 97.6(2) 2_656 . ?
N3 La1 N1 159.5(3) 2_656 . ?
N3 La1 C1 135.1(4) 2_656 . ?
N3 La1 C14 27.0(4) 2_656 2_656 ?
N4 La1 Si1 141.8(3) 2_656 . ?
N4 La1 Si2 99.2(3) 2_656 . ?
N4 La1 N1 120.7(4) 2_656 . ?
N4 La1 N3 53.5(4) 2_656 2_656 ?
N4 La1 C1 123.3(3) 2_656 . ?
N4 La1 C14 26.7(4) 2_656 2_656 ?
N5 La1 Si1 25.6(3) . . ?
N5 La1 Si2 28.2(3) . . ?
N5 La1 N1 101.2(4) . . ?
N5 La1 N2 121.4(4) . . ?
N5 La1 N3 97.4(4) . 2_656 ?
N5 La1 N4 121.7(4) . 2_656 ?
N5 La1 C1 112.6(3) . . ?
N5 La1 C14 109.4(3) . 2_656 ?
C1 La1 Si1 94.9(2) . . ?
C1 La1 Si2 124.6(3) . . ?
C14 La1 Si1 120.9(2) 2_656 . ?
C14 La1 Si2 97.0(3) 2_656 . ?
C14 La1 C1 137.0(3) 2_656 . ?
N5 Si1 La1 36.4(4) . . ?
N5 Si1 C43 111.9(8) . . ?
N5 Si1 C44 112.0(8) . . ?
N5 Si1 C45 108.1(6) . . ?
C43 Si1 La1 138.4(7) . . ?
C43 Si1 C44 108.9(10) . . ?
C44 Si1 La1 109.3(7) . . ?
C45 Si1 La1 75.0(5) . . ?
C45 Si1 C43 107.7(9) . . ?
C45 Si1 C44 108.0(9) . . ?
N5 Si2 La1 39.8(4) . . ?
N5 Si2 C46 114.6(7) . . ?
N5 Si2 C47 113.3(9) . . ?
N5 Si2 C48 106.5(7) . . ?
C46 Si2 La1 134.8(7) . . ?
C46 Si2 C48 105.0(10) . . ?
C47 Si2 La1 116.0(7) . . ?
C47 Si2 C46 108.6(10) . . ?
C47 Si2 C48 108.4(11) . . ?
C48 Si2 La1 68.1(6) . . ?
C7 O1 C8 105.1(9) . . ?
C1 N1 La1 92.5(8) . . ?
C1 N1 C15 121.7(11) . . ?
C15 N1 La1 145.6(8) . . ?
C1 N2 La1 95.6(9) . . ?
C1 N2 C22 122.1(11) . . ?
C22 N2 La1 141.2(9) . . ?
C14 N3 La1 93.4(8) . 2_656 ?
C14 N3 C29 122.5(10) . . ?
C29 N3 La1 143.5(8) . 2_656 ?
C14 N4 La1 94.3(8) . 2_656 ?
C14 N4 C36 126.2(11) . . ?
C36 N4 La1 136.0(9) . 2_656 ?
Si1 N5 La1 118.0(6) . . ?
Si1 N5 Si2 129.3(7) . . ?
Si2 N5 La1 112.0(5) . . ?
N1 C1 La1 60.7(7) . . ?
N1 C1 N2 118.1(12) . . ?
N1 C1 C2 120.1(11) . . ?
N2 C1 La1 57.6(7) . . ?
N2 C1 C2 121.7(13) . . ?
C2 C1 La1 175.4(8) . . ?
C3 C2 C1 123.2(11) . . ?
C3 C2 C7 115.6(11) . . ?
C7 C2 C1 121.0(10) . . ?
C2 C3 H3 118.4 . . ?
C2 C3 C4 123.2(12) . . ?
C4 C3 H3 118.4 . . ?
C3 C4 H4 119.6 . . ?
C5 C4 C3 120.8(11) . . ?
C5 C4 H4 119.6 . . ?
C4 C5 H5 120.5 . . ?
C4 C5 C6 118.9(13) . . ?
C6 C5 H5 120.5 . . ?
C5 C6 C9 135.4(13) . . ?
C7 C6 C5 120.4(12) . . ?
C7 C6 C9 104.1(10) . . ?
O1 C7 C2 125.3(10) . . ?
O1 C7 C6 113.7(11) . . ?
C6 C7 C2 121.0(10) . . ?
O1 C8 C9 113.0(10) . . ?
O1 C8 C13 126.0(10) . . ?
C13 C8 C9 121.0(12) . . ?
C8 C9 C6 104.0(11) . . ?
C10 C9 C6 135.7(11) . . ?
C10 C9 C8 120.3(11) . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 120.1(12) . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 121.0 . . ?
C10 C11 C12 118.0(14) . . ?
C12 C11 H11 121.0 . . ?
C11 C12 H12 117.9 . . ?
C13 C12 C11 124.1(12) . . ?
C13 C12 H12 117.9 . . ?
C8 C13 C14 121.6(11) . . ?
C12 C13 C8 116.5(11) . . ?
C12 C13 C14 121.9(11) . . ?
N3 C14 La1 59.6(6) . 2_656 ?
N3 C14 C13 120.0(11) . . ?
N4 C14 La1 58.9(6) . 2_656 ?
N4 C14 N3 117.9(11) . . ?
N4 C14 C13 122.1(11) . . ?
C13 C14 La1 169.7(9) . 2_656 ?
C16 C15 N1 118.4(14) . . ?
C20 C15 N1 121.1(13) . . ?
C20 C15 C16 120.4(14) . . ?
C15 C16 H16 121.6 . . ?
C17 C16 C15 116.7(18) . . ?
C17 C16 H16 121.6 . . ?
C16 C17 H17 117.3 . . ?
C18 C17 C16 125.4(19) . . ?
C18 C17 H17 117.3 . . ?
C17 C18 C19 116.1(18) . . ?
C17 C18 C21 123(2) . . ?
C19 C18 C21 121(2) . . ?
C18 C19 H19 119.7 . . ?
C20 C19 C18 121(2) . . ?
C20 C19 H19 119.7 . . ?
C15 C20 C19 120.6(16) . . ?
C15 C20 H20 119.7 . . ?
C19 C20 H20 119.7 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 N2 124.6(12) . . ?
C23 C22 C27 116.1(14) . . ?
C27 C22 N2 119.0(13) . . ?
C22 C23 H23 118.3 . . ?
C22 C23 C24 123.4(15) . . ?
C24 C23 H23 118.3 . . ?
C23 C24 H24 120.0 . . ?
C23 C24 C25 119.9(18) . . ?
C25 C24 H24 120.0 . . ?
C24 C25 C28 119.8(18) . . ?
C26 C25 C24 116.6(17) . . ?
C26 C25 C28 123.6(16) . . ?
C25 C26 H26 118.9 . . ?
C27 C26 C25 122.2(17) . . ?
C27 C26 H26 118.9 . . ?
C22 C27 H27 119.2 . . ?
C26 C27 C22 121.5(16) . . ?
C26 C27 H27 119.2 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N3 C29 C30 125.2(12) . . ?
N3 C29 C34 119.7(12) . . ?
C34 C29 C30 114.8(13) . . ?
C29 C30 H30 118.4 . . ?
C31 C30 C29 123.2(14) . . ?
C31 C30 H30 118.4 . . ?
C30 C31 H31 119.5 . . ?
C30 C31 C32 121.1(15) . . ?
C32 C31 H31 119.5 . . ?
C31 C32 C35 120.4(18) . . ?
C33 C32 C31 115.4(17) . . ?
C33 C32 C35 124(2) . . ?
C32 C33 H33 116.3 . . ?
C32 C33 C34 127.4(18) . . ?
C34 C33 H33 116.3 . . ?
C29 C34 H34 121.0 . . ?
C33 C34 C29 118.0(15) . . ?
C33 C34 H34 121.0 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 N4 117.4(14) . . ?
C37 C36 C41 117.0(14) . . ?
C41 C36 N4 125.3(13) . . ?
C36 C37 H37 120.1 . . ?
C36 C37 C38 119.9(17) . . ?
C38 C37 H37 120.1 . . ?
C37 C38 H38 118.4 . . ?
C39 C38 C37 123.3(17) . . ?
C39 C38 H38 118.4 . . ?
C38 C39 C40 116.7(16) . . ?
C38 C39 C42 123.3(17) . . ?
C40 C39 C42 120.0(19) . . ?
C39 C40 H40 119.0 . . ?
C39 C40 C41 121.9(17) . . ?
C41 C40 H40 119.0 . . ?
C36 C41 H41 119.5 . . ?
C40 C41 C36 121.1(14) . . ?
C40 C41 H41 119.5 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Si1 C43 H43A 109.5 . . ?
Si1 C43 H43B 109.5 . . ?
Si1 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
Si1 C44 H44A 109.5 . . ?
Si1 C44 H44B 109.5 . . ?
Si1 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
Si1 C45 H45A 109.5 . . ?
Si1 C45 H45B 109.5 . . ?
Si1 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
Si2 C46 H46A 109.5 . . ?
Si2 C46 H46B 109.5 . . ?
Si2 C46 H46C 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
Si2 C47 H47A 109.5 . . ?
Si2 C47 H47B 109.5 . . ?
Si2 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
Si2 C48 H48A 109.5 . . ?
Si2 C48 H48B 109.5 . . ?
Si2 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
Si3 La2 Si4 53.94(18) . . ?
N6 La2 Si3 97.9(3) . . ?
N6 La2 Si4 97.8(3) . . ?
N6 La2 N7 52.3(4) . . ?
N6 La2 N8 157.7(4) . 2 ?
N6 La2 C49 26.2(4) . . ?
N6 La2 C62 133.3(4) . 2 ?
N7 La2 Si3 97.7(3) . . ?
N7 La2 Si4 138.5(3) . . ?
N7 La2 N8 121.6(4) . 2 ?
N7 La2 C49 26.4(4) . . ?
N7 La2 C62 123.3(3) . 2 ?
N8 La2 Si3 104.4(3) 2 . ?
N8 La2 Si4 96.7(3) 2 . ?
N8 La2 C49 145.4(4) 2 . ?
N8 La2 C62 26.8(4) 2 2 ?
N9 La2 Si3 146.0(3) 2 . ?
N9 La2 Si4 99.3(3) 2 . ?
N9 La2 N6 107.2(4) 2 . ?
N9 La2 N7 115.7(4) 2 . ?
N9 La2 N8 53.5(4) 2 2 ?
N9 La2 C49 116.3(4) 2 . ?
N9 La2 C62 26.7(4) 2 2 ?
N10 La2 Si3 27.6(4) . . ?
N10 La2 Si4 26.4(4) . . ?
N10 La2 N6 97.1(4) . . ?
N10 La2 N7 119.1(4) . . ?
N10 La2 N8 103.4(4) . 2 ?
N10 La2 N9 124.0(5) . 2 ?
N10 La2 C49 107.6(4) . . ?
N10 La2 C62 115.5(4) . 2 ?
C49 La2 Si3 96.3(3) . . ?
C49 La2 Si4 118.0(3) . . ?
C49 La2 C62 135.8(4) . 2 ?
C62 La2 Si3 126.6(3) 2 . ?
C62 La2 Si4 98.1(3) 2 . ?
N10 Si3 La2 39.1(5) . . ?
N10 Si3 C91 115.3(11) . . ?
N10 Si3 C92 111.9(12) . . ?
N10 Si3 C93 106.7(8) . . ?
C91 Si3 La2 140.5(10) . . ?
C91 Si3 C93 107.6(13) . . ?
C92 Si3 La2 110.7(10) . . ?
C92 Si3 C91 107.5(14) . . ?
C92 Si3 C93 107.4(13) . . ?
C93 Si3 La2 70.1(6) . . ?
N10 Si4 La2 36.9(4) . . ?
N10 Si4 C94 111.6(9) . . ?
N10 Si4 C95 113.2(10) . . ?
N10 Si4 C96 107.8(7) . . ?
C94 Si4 La2 114.4(8) . . ?
C95 Si4 La2 135.0(8) . . ?
C95 Si4 C94 108.2(11) . . ?
C96 Si4 La2 72.7(5) . . ?
C96 Si4 C94 109.6(11) . . ?
C96 Si4 C95 106.1(11) . . ?
C56 O2 C55 101.9(9) . . ?
C49 N6 La2 94.8(10) . . ?
C49 N6 C63 124.7(13) . . ?
C63 N6 La2 140.1(10) . . ?
C49 N7 La2 94.4(10) . . ?
C49 N7 C70 126.5(14) . . ?
C70 N7 La2 136.1(10) . . ?
C62 N8 La2 94.7(9) . 2 ?
C62 N8 C77 120.3(13) . . ?
C77 N8 La2 144.5(10) . 2 ?
C62 N9 La2 96.9(9) . 2 ?
C62 N9 C84 120.9(13) . . ?
C84 N9 La2 140.5(9) . 2 ?
Si3 N10 La2 113.3(8) . . ?
Si3 N10 Si4 129.6(8) . . ?
Si4 N10 La2 116.7(7) . . ?
N6 C49 La2 59.0(8) . . ?
N6 C49 N7 117.6(15) . . ?
N6 C49 C50 118.9(14) . . ?
N7 C49 La2 59.2(8) . . ?
N7 C49 C50 123.4(15) . . ?
C50 C49 La2 167.9(9) . . ?
C51 C50 C49 123.3(13) . . ?
C51 C50 C55 116.5(13) . . ?
C55 C50 C49 120.1(12) . . ?
C50 C51 H51 118.2 . . ?
C50 C51 C52 123.5(15) . . ?
C52 C51 H51 118.2 . . ?
C51 C52 H52 120.0 . . ?
C51 C52 C53 119.9(16) . . ?
C53 C52 H52 120.0 . . ?
C52 C53 H53 121.5 . . ?
C54 C53 C52 116.9(15) . . ?
C54 C53 H53 121.5 . . ?
C53 C54 C55 122.6(14) . . ?
C53 C54 C57 134.1(13) . . ?
C55 C54 C57 103.2(11) . . ?
O2 C55 C50 125.0(12) . . ?
O2 C55 C54 114.6(12) . . ?
C54 C55 C50 120.3(12) . . ?
C60 C61 C56 120.0 . . ?
C60 C61 C62 116.2(7) . . ?
C56 C61 C62 123.7(7) . . ?
C61 C60 H60 120.0 . . ?
C61 C60 C59 120.0 . . ?
C59 C60 H60 120.0 . . ?
C60 C59 H59 120.0 . . ?
C60 C59 C58 120.0 . . ?
C58 C59 H59 120.0 . . ?
C59 C58 H58 120.0 . . ?
C57 C58 C59 120.0 . . ?
C57 C58 H58 120.0 . . ?
C58 C57 C54 136.2(8) . . ?
C58 C57 C56 120.0 . . ?
C56 C57 C54 103.8(8) . . ?
O2 C56 C61 123.5(7) . . ?
O2 C56 C57 116.5(7) . . ?
C57 C56 C61 120.0 . . ?
N8 C62 La2 58.5(8) . 2 ?
N8 C62 C61 120.9(12) . . ?
N9 C62 La2 56.4(8) . 2 ?
N9 C62 N8 114.9(13) . . ?
N9 C62 C61 124.2(13) . . ?
C61 C62 La2 179.2(9) . 2 ?
C64 C63 N6 119.4(14) . . ?
C64 C63 C68 118.6(16) . . ?
C68 C63 N6 121.9(14) . . ?
C63 C64 H64 120.1 . . ?
C63 C64 C65 119.8(17) . . ?
C65 C64 H64 120.1 . . ?
C64 C65 H65 118.4 . . ?
C64 C65 C66 123(2) . . ?
C66 C65 H65 118.4 . . ?
C65 C66 C67 116.4(19) . . ?
C65 C66 C69 123(2) . . ?
C67 C66 C69 121(2) . . ?
C66 C67 H67 120.3 . . ?
C68 C67 C66 119.5(18) . . ?
C68 C67 H67 120.3 . . ?
C63 C68 H68 118.9 . . ?
C67 C68 C63 122.3(17) . . ?
C67 C68 H68 118.9 . . ?
C66 C69 H69A 109.5 . . ?
C66 C69 H69B 109.5 . . ?
C66 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C71 C70 N7 125.2(15) . . ?
C75 C70 N7 117.9(17) . . ?
C75 C70 C71 116.3(16) . . ?
C70 C71 H71 119.3 . . ?
C72 C71 C70 121.4(15) . . ?
C72 C71 H71 119.3 . . ?
C71 C72 H72 119.1 . . ?
C73 C72 C71 121.7(17) . . ?
C73 C72 H72 119.1 . . ?
C72 C73 C74 117.7(17) . . ?
C72 C73 C76 122.2(17) . . ?
C74 C73 C76 120.1(16) . . ?
C73 C74 H74 118.6 . . ?
C75 C74 C73 122.7(16) . . ?
C75 C74 H74 118.6 . . ?
C70 C75 H75 120.1 . . ?
C74 C75 C70 119.9(17) . . ?
C74 C75 H75 120.1 . . ?
C73 C76 H76A 109.5 . . ?
C73 C76 H76B 109.5 . . ?
C73 C76 H76C 109.5 . . ?
H76A C76 H76B 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C78 C77 N8 123.2(13) . . ?
C78 C77 C82 116.9(15) . . ?
C82 C77 N8 119.9(15) . . ?
C77 C78 H78 119.2 . . ?
C79 C78 C77 121.5(15) . . ?
C79 C78 H78 119.2 . . ?
C78 C79 H79 119.6 . . ?
C78 C79 C80 120.8(17) . . ?
C80 C79 H79 119.6 . . ?
C79 C80 C83 119.4(18) . . ?
C81 C80 C79 116.3(16) . . ?
C81 C80 C83 124.3(16) . . ?
C80 C81 H81 117.6 . . ?
C80 C81 C82 124.8(15) . . ?
C82 C81 H81 117.6 . . ?
C77 C82 H82 120.3 . . ?
C81 C82 C77 119.4(16) . . ?
C81 C82 H82 120.3 . . ?
C80 C83 H83A 109.5 . . ?
C80 C83 H83B 109.5 . . ?
C80 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C85 C84 N9 118.2(15) . . ?
C89 C84 N9 124.6(14) . . ?
C89 C84 C85 117.0(16) . . ?
C84 C85 H85 119.2 . . ?
C86 C85 C84 121.6(18) . . ?
C86 C85 H85 119.2 . . ?
C85 C86 H86 119.0 . . ?
C85 C86 C87 122.0(18) . . ?
C87 C86 H86 119.0 . . ?
C86 C87 C88 115.9(18) . . ?
C86 C87 C90 123.2(17) . . ?
C88 C87 C90 120.1(19) . . ?
C87 C88 H88 119.3 . . ?
C89 C88 C87 121(2) . . ?
C89 C88 H88 119.3 . . ?
C84 C89 C88 122.1(17) . . ?
C84 C89 H89 119.0 . . ?
C88 C89 H89 119.0 . . ?
C87 C90 H90A 109.5 . . ?
C87 C90 H90B 109.5 . . ?
C87 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
Si3 C91 H91A 109.5 . . ?
Si3 C91 H91B 109.5 . . ?
Si3 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
Si3 C92 H92A 109.5 . . ?
Si3 C92 H92B 109.5 . . ?
Si3 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
Si3 C93 H93A 109.5 . . ?
Si3 C93 H93B 109.5 . . ?
Si3 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
Si4 C94 H94A 109.5 . . ?
Si4 C94 H94B 109.5 . . ?
Si4 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
Si4 C95 H95A 109.5 . . ?
Si4 C95 H95B 109.5 . . ?
Si4 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
Si4 C96 H96A 109.5 . . ?
Si4 C96 H96B 109.5 . . ?
Si4 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
H22A C223 H22B 109.5 . . ?
H22A C223 H22C 109.5 . . ?
H22B C223 H22C 109.5 . . ?
C224 C223 H22A 109.5 . . ?
C224 C223 H22B 109.5 . . ?
C224 C223 H22C 109.5 . . ?
C225 C224 C223 120.1(15) . . ?
C225 C224 C229 120.0 . . ?
C229 C224 C223 119.9(15) . . ?
C224 C225 H225 120.0 . . ?
C224 C225 C226 120.0 . . ?
C226 C225 H225 120.0 . . ?
C225 C226 H226 120.0 . . ?
C227 C226 C225 120.0 . . ?
C227 C226 H226 120.0 . . ?
C226 C227 H227 120.0 . . ?
C226 C227 C228 120.0 . . ?
C228 C227 H227 120.0 . . ?
C227 C228 H228 120.0 . . ?
C229 C228 C227 120.0 . . ?
C229 C228 H228 120.0 . . ?
C224 C229 H229 120.0 . . ?
C228 C229 C224 120.0 . . ?
C228 C229 H229 120.0 . . ?
H21D C216 H21E 109.5 . . ?
H21D C216 H21F 109.5 . . ?
H21E C216 H21F 109.5 . . ?
C217 C216 H21D 109.5 . . ?
C217 C216 H21E 109.5 . . ?
C217 C216 H21F 109.5 . . ?
C218 C217 C216 121.6(14) . . ?
C218 C217 C222 120.0 . . ?
C222 C217 C216 118.4(14) . . ?
C217 C218 H218 120.0 . . ?
C219 C218 C217 120.0 . . ?
C219 C218 H218 120.0 . . ?
C218 C219 H219 120.0 . . ?
C220 C219 C218 120.0 . . ?
C220 C219 H219 120.0 . . ?
C219 C220 H220 120.0 . . ?
C221 C220 C219 120.0 . . ?
C221 C220 H220 120.0 . . ?
C220 C221 H221 120.0 . . ?
C220 C221 C222 120.0 . . ?
C222 C221 H221 120.0 . . ?
C217 C222 H222 120.0 . . ?
C221 C222 C217 120.0 . . ?
C221 C222 H222 120.0 . . ?
H97A C97 H97B 109.5 . . ?
H97A C97 H97C 109.5 . . ?
H97B C97 H97C 109.5 . . ?
C98 C97 H97A 109.5 . . ?
C98 C97 H97B 109.5 . . ?
C98 C97 H97C 109.5 . . ?
C99 C98 C97 122(4) . . ?
C103 C98 C97 121(4) . . ?
C103 C98 C99 117(4) . . ?
C98 C99 H99 120.2 . . ?
C98 C99 C100 120(3) . . ?
C100 C99 H99 120.2 . . ?
C99 C100 H100 120.6 . . ?
C101 C100 C99 119(3) . . ?
C101 C100 H100 120.6 . . ?
C100 C101 H101 121.7 . . ?
C102 C101 C100 117(4) . . ?
C102 C101 H101 121.7 . . ?
C101 C102 H102 117.9 . . ?
C103 C102 C101 124(5) . . ?
C103 C102 H102 117.9 . . ?
C98 C103 H103 118.8 . . ?
C102 C103 C98 122(4) . . ?
C102 C103 H103 118.8 . . ?
H20A C209 H20B 109.5 . . ?
H20A C209 H20C 109.5 . . ?
H20B C209 H20C 109.5 . . ?
C210 C209 H20A 109.5 . . ?
C210 C209 H20B 109.5 . . ?
C210 C209 H20C 109.5 . . ?
C215 C210 C209 117.3(15) . . ?
C215 C210 C211 120.0 . . ?
C211 C210 C209 122.7(15) . . ?
C210 C215 H215 120.0 . . ?
C214 C215 C210 120.0 . . ?
C214 C215 H215 120.0 . . ?
C215 C214 H214 120.0 . . ?
C213 C214 C215 120.0 . . ?
C213 C214 H214 120.0 . . ?
C214 C213 H213 120.0 . . ?
C214 C213 C212 120.0 . . ?
C212 C213 H213 120.0 . . ?
C213 C212 H212 120.0 . . ?
C211 C212 C213 120.0 . . ?
C211 C212 H212 120.0 . . ?
C210 C211 H211 120.0 . . ?
C212 C211 C210 120.0 . . ?
C212 C211 H211 120.0 . . ?
H10D C104 H10E 109.5 . . ?
H10D C104 H10F 109.5 . . ?
H10E C104 H10F 109.5 . . ?
C105 C104 H10D 109.5 . . ?
C105 C104 H10E 109.5 . . ?
C105 C104 H10F 109.5 . . ?
C106 C105 C104 136(3) . . ?
C106 C105 C108 120(2) . . ?
C108 C105 C104 104(3) . . ?
C105 C106 H106 120.0 . . ?
C105 C106 C107 120(2) . . ?
C107 C106 H106 120.0 . . ?
C106 C107 C106 119(3) 2_556 . ?
C106 C107 H107 120.7 . . ?
C106 C107 H107 120.7 2_556 . ?
C105 C108 C105 122(3) . 2_556 ?
C105 C108 H108 119.0 . . ?
C105 C108 H108 119.0 2_556 . ?
C115 C110 C111 120.0 . . ?
C115 C110 C109 121.6(14) . . ?
C111 C110 C109 118.3(14) . . ?
C110 C115 H115 120.0 . . ?
C114 C115 C110 120.0 . . ?
C114 C115 H115 120.0 . . ?
C115 C114 H114 120.0 . . ?
C115 C114 C113 120.0 . . ?
C113 C114 H114 120.0 . . ?
C114 C113 H113 120.0 . . ?
C112 C113 C114 120.0 . . ?
C112 C113 H113 120.0 . . ?
C113 C112 H112 120.0 . . ?
C113 C112 C111 120.0 . . ?
C111 C112 H112 120.0 . . ?
C110 C111 H111 120.0 . . ?
C112 C111 C110 120.0 . . ?
C112 C111 H111 120.0 . . ?
C110 C109 H10A 109.5 . . ?
C110 C109 H10B 109.5 . . ?
C110 C109 H10C 109.5 . . ?
H10A C109 H10B 109.5 . . ?
H10A C109 H10C 109.5 . . ?
H10B C109 H10C 109.5 . . ?
H12A C123 H12B 109.5 . . ?
H12A C123 H12C 109.5 . . ?
H12B C123 H12C 109.5 . . ?
C124 C123 H12A 109.5 . . ?
C124 C123 H12B 109.5 . . ?
C124 C123 H12C 109.5 . . ?
C125 C124 C123 119.4(15) . . ?
C125 C124 C129 120.0 . . ?
C129 C124 C123 120.6(15) . . ?
C124 C125 H125 120.0 . . ?
C126 C125 C124 120.0 . . ?
C126 C125 H125 120.0 . . ?
C125 C126 H126 120.0 . . ?
C127 C126 C125 120.0 . . ?
C127 C126 H126 120.0 . . ?
C126 C127 H127 120.0 . . ?
C126 C127 C128 120.0 . . ?
C128 C127 H127 120.0 . . ?
C127 C128 H128 120.0 . . ?
C127 C128 C129 120.0 . . ?
C129 C128 H128 120.0 . . ?
C124 C129 H129 120.0 . . ?
C128 C129 C124 120.0 . . ?
C128 C129 H129 120.0 . . ?
H11A C116 H11B 109.5 . . ?
H11A C116 H11C 109.5 . . ?
H11B C116 H11C 109.5 . . ?
C117 C116 H11A 109.5 . . ?
C117 C116 H11B 109.5 . . ?
C117 C116 H11C 109.5 . . ?
C122 C117 C116 119.5(15) . . ?
C122 C117 C118 120.0 . . ?
C118 C117 C116 120.5(15) . . ?
C117 C122 H122 120.0 . . ?
C117 C122 C121 120.0 . . ?
C121 C122 H122 120.0 . . ?
C122 C121 H121 120.0 . . ?
C120 C121 C122 120.0 . . ?
C120 C121 H121 120.0 . . ?
C121 C120 H120 120.0 . . ?
C119 C120 C121 120.0 . . ?
C119 C120 H120 120.0 . . ?
C120 C119 H119 120.0 . . ?
C120 C119 C118 120.0 . . ?
C118 C119 H119 120.0 . . ?
C117 C118 H118 120.0 . . ?
C119 C118 C117 120.0 . . ?
C119 C118 H118 120.0 . . ?

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
La1 Si1 N5 Si2 -169.3(13) . . . . ?
La1 Si2 N5 Si1 169.8(13) . . . . ?
La1 N1 C1 N2 4.4(11) . . . . ?
La1 N1 C1 C2 -174.8(9) . . . . ?
La1 N1 C15 C16 63(2) . . . . ?
La1 N1 C15 C20 -116.2(16) . . . . ?
La1 N2 C1 N1 -4.5(11) . . . . ?
La1 N2 C1 C2 174.6(9) . . . . ?
La1 N2 C22 C23 -108.5(15) . . . . ?
La1 N2 C22 C27 64.2(18) . . . . ?
La1 N3 C14 N4 9.1(13) 2_656 . . . ?
La1 N3 C14 C13 -168.1(10) 2_656 . . . ?
La1 N3 C29 C30 -131.9(13) 2_656 . . . ?
La1 N3 C29 C34 42(2) 2_656 . . . ?
La1 N4 C14 N3 -9.1(13) 2_656 . . . ?
La1 N4 C14 C13 168.0(10) 2_656 . . . ?
La1 N4 C36 C37 61(2) 2_656 . . . ?
La1 N4 C36 C41 -113.3(16) 2_656 . . . ?
O1 C8 C9 C6 1.9(15) . . . . ?
O1 C8 C9 C10 180.0(13) . . . . ?
O1 C8 C13 C12 -177.5(13) . . . . ?
O1 C8 C13 C14 2(2) . . . . ?
N1 C1 C2 C3 60.1(18) . . . . ?
N1 C1 C2 C7 -114.2(14) . . . . ?
N1 C15 C16 C17 -179.9(13) . . . . ?
N1 C15 C20 C19 -179.0(13) . . . . ?
N2 C1 C2 C3 -119.0(14) . . . . ?
N2 C1 C2 C7 66.7(16) . . . . ?
N2 C22 C23 C24 176.0(14) . . . . ?
N2 C22 C27 C26 -175.7(14) . . . . ?
N3 C29 C30 C31 179.9(14) . . . . ?
N3 C29 C34 C33 -177.7(14) . . . . ?
N4 C36 C37 C38 -176.8(17) . . . . ?
N4 C36 C41 C40 175.4(15) . . . . ?
C1 N1 C15 C16 -124.7(14) . . . . ?
C1 N1 C15 C20 56.1(18) . . . . ?
C1 N2 C22 C23 56.0(19) . . . . ?
C1 N2 C22 C27 -131.3(14) . . . . ?
C1 C2 C3 C4 -176.8(13) . . . . ?
C1 C2 C7 O1 -3(2) . . . . ?
C1 C2 C7 C6 178.4(12) . . . . ?
C2 C3 C4 C5 -1(2) . . . . ?
C3 C2 C7 O1 -177.5(12) . . . . ?
C3 C2 C7 C6 3.7(19) . . . . ?
C3 C4 C5 C6 2(2) . . . . ?
C4 C5 C6 C7 -1(2) . . . . ?
C4 C5 C6 C9 174.7(15) . . . . ?
C5 C6 C7 O1 178.9(12) . . . . ?
C5 C6 C7 C2 -2(2) . . . . ?
C5 C6 C9 C8 -178.4(16) . . . . ?
C5 C6 C9 C10 4(3) . . . . ?
C6 C9 C10 C11 175.9(16) . . . . ?
C7 O1 C8 C9 -0.7(14) . . . . ?
C7 O1 C8 C13 179.0(13) . . . . ?
C7 C2 C3 C4 -2(2) . . . . ?
C7 C6 C9 C8 -2.2(15) . . . . ?
C7 C6 C9 C10 -179.8(17) . . . . ?
C8 O1 C7 C2 -179.7(12) . . . . ?
C8 O1 C7 C6 -0.8(15) . . . . ?
C8 C9 C10 C11 -1(2) . . . . ?
C8 C13 C14 La1 154(4) . . . 2_656 ?
C8 C13 C14 N3 -121.3(14) . . . . ?
C8 C13 C14 N4 61.7(19) . . . . ?
C9 C6 C7 O1 2.0(16) . . . . ?
C9 C6 C7 C2 -179.1(12) . . . . ?
C9 C8 C13 C12 2(2) . . . . ?
C9 C8 C13 C14 -177.8(12) . . . . ?
C9 C10 C11 C12 0(2) . . . . ?
C10 C11 C12 C13 3(3) . . . . ?
C11 C12 C13 C8 -4(2) . . . . ?
C11 C12 C13 C14 176.3(14) . . . . ?
C12 C13 C14 La1 -26(6) . . . 2_656 ?
C12 C13 C14 N3 58.7(19) . . . . ?
C12 C13 C14 N4 -118.4(16) . . . . ?
C13 C8 C9 C6 -177.9(12) . . . . ?
C13 C8 C9 C10 0(2) . . . . ?
C14 N3 C29 C30 60.0(19) . . . . ?
C14 N3 C29 C34 -125.7(14) . . . . ?
C14 N4 C36 C37 -146.3(16) . . . . ?
C14 N4 C36 C41 40(2) . . . . ?
C15 N1 C1 La1 -175.6(14) . . . . ?
C15 N1 C1 N2 -171.2(11) . . . . ?
C15 N1 C1 C2 9.6(18) . . . . ?
C15 C16 C17 C18 -2(2) . . . . ?
C16 C15 C20 C19 2(2) . . . . ?
C16 C17 C18 C19 4(3) . . . . ?
C16 C17 C18 C21 -176.7(16) . . . . ?
C17 C18 C19 C20 -2(2) . . . . ?
C18 C19 C20 C15 0(2) . . . . ?
C20 C15 C16 C17 -1(2) . . . . ?
C21 C18 C19 C20 178.0(16) . . . . ?
C22 N2 C1 La1 -170.3(13) . . . . ?
C22 N2 C1 N1 -174.9(11) . . . . ?
C22 N2 C1 C2 4.3(17) . . . . ?
C22 C23 C24 C25 0(3) . . . . ?
C23 C22 C27 C26 -2(2) . . . . ?
C23 C24 C25 C26 -4(3) . . . . ?
C23 C24 C25 C28 173.2(16) . . . . ?
C24 C25 C26 C27 5(3) . . . . ?
C25 C26 C27 C22 -2(3) . . . . ?
C27 C22 C23 C24 3(2) . . . . ?
C28 C25 C26 C27 -172.3(17) . . . . ?
C29 N3 C14 La1 172.9(13) . . . 2_656 ?
C29 N3 C14 N4 -178.0(12) . . . . ?
C29 N3 C14 C13 4.8(18) . . . . ?
C29 C30 C31 C32 -4(3) . . . . ?
C30 C29 C34 C33 -3(2) . . . . ?
C30 C31 C32 C33 -1(3) . . . . ?
C30 C31 C32 C35 178.4(17) . . . . ?
C31 C32 C33 C34 4(3) . . . . ?
C32 C33 C34 C29 -2(3) . . . . ?
C34 C29 C30 C31 5(2) . . . . ?
C35 C32 C33 C34 -175.7(18) . . . . ?
C36 N4 C14 La1 -161.6(17) . . . 2_656 ?
C36 N4 C14 N3 -170.7(13) . . . . ?
C36 N4 C14 C13 6(2) . . . . ?
C36 C37 C38 C39 2(3) . . . . ?
C37 C36 C41 C40 1(2) . . . . ?
C37 C38 C39 C40 -1(3) . . . . ?
C37 C38 C39 C42 176.8(19) . . . . ?
C38 C39 C40 C41 0(3) . . . . ?
C39 C40 C41 C36 0(3) . . . . ?
C41 C36 C37 C38 -2(3) . . . . ?
C42 C39 C40 C41 -177.9(17) . . . . ?
C43 Si1 N5 La1 -144.3(9) . . . . ?
C43 Si1 N5 Si2 46.4(12) . . . . ?
C44 Si1 N5 La1 93.0(9) . . . . ?
C44 Si1 N5 Si2 -76.3(12) . . . . ?
C45 Si1 N5 La1 -25.8(9) . . . . ?
C45 Si1 N5 Si2 164.9(9) . . . . ?
C46 Si2 N5 La1 -131.4(9) . . . . ?
C46 Si2 N5 Si1 38.4(13) . . . . ?
C47 Si2 N5 La1 103.3(9) . . . . ?
C47 Si2 N5 Si1 -86.9(12) . . . . ?
C48 Si2 N5 La1 -15.8(9) . . . . ?
C48 Si2 N5 Si1 154.0(10) . . . . ?
La2 Si3 N10 Si4 172.2(15) . . . . ?
La2 Si4 N10 Si3 -171.9(15) . . . . ?
La2 N6 C49 N7 9.3(14) . . . . ?
La2 N6 C49 C50 -166.2(11) . . . . ?
La2 N6 C63 C64 47(3) . . . . ?
La2 N6 C63 C68 -135.7(15) . . . . ?
La2 N7 C49 N6 -9.3(14) . . . . ?
La2 N7 C49 C50 166.0(12) . . . . ?
La2 N7 C70 C71 -108.0(18) . . . . ?
La2 N7 C70 C75 63(2) . . . . ?
La2 N8 C62 N9 3.1(12) 2 . . . ?
La2 N8 C62 C61 -179.3(9) 2 . . . ?
La2 N8 C77 C78 -112.9(17) 2 . . . ?
La2 N8 C77 C82 66(2) 2 . . . ?
La2 N9 C62 N8 -3.2(12) 2 . . . ?
La2 N9 C62 C61 179.4(9) 2 . . . ?
La2 N9 C84 C85 66.5(19) 2 . . . ?
La2 N9 C84 C89 -109.5(17) 2 . . . ?
La2 C49 C50 C51 -16(6) . . . . ?
La2 C49 C50 C55 160(5) . . . . ?
N6 C49 C50 C51 61(2) . . . . ?
N6 C49 C50 C55 -122.8(16) . . . . ?
N6 C63 C64 C65 178.4(19) . . . . ?
N6 C63 C68 C67 178.4(18) . . . . ?
N7 C49 C50 C51 -114.3(19) . . . . ?
N7 C49 C50 C55 62(2) . . . . ?
N7 C70 C71 C72 175.4(15) . . . . ?
N7 C70 C75 C74 -177.2(15) . . . . ?
N8 C77 C78 C79 178.5(15) . . . . ?
N8 C77 C82 C81 -177.3(14) . . . . ?
N9 C84 C85 C86 -177.5(15) . . . . ?
N9 C84 C89 C88 179.3(15) . . . . ?
C49 N6 C63 C64 -123.2(19) . . . . ?
C49 N6 C63 C68 54(2) . . . . ?
C49 N7 C70 C71 47(2) . . . . ?
C49 N7 C70 C75 -141.4(16) . . . . ?
C49 C50 C51 C52 176.0(17) . . . . ?
C49 C50 C55 O2 5(2) . . . . ?
C49 C50 C55 C54 -178.5(14) . . . . ?
C50 C51 C52 C53 4(3) . . . . ?
C51 C50 C55 O2 -178.1(14) . . . . ?
C51 C50 C55 C54 -2(2) . . . . ?
C51 C52 C53 C54 -6(3) . . . . ?
C52 C53 C54 C55 4(3) . . . . ?
C52 C53 C54 C57 -179.1(16) . . . . ?
C53 C54 C55 O2 176.8(15) . . . . ?
C53 C54 C55 C50 0(2) . . . . ?
C53 C54 C57 C58 1(3) . . . . ?
C53 C54 C57 C56 -177.6(18) . . . . ?
C54 C57 C56 O2 1.1(10) . . . . ?
C54 C57 C56 C61 179.0(9) . . . . ?
C55 O2 C56 C61 -179.6(8) . . . . ?
C55 O2 C56 C57 -1.9(11) . . . . ?
C55 C50 C51 C52 0(3) . . . . ?
C55 C54 C57 C58 178.8(9) . . . . ?
C55 C54 C57 C56 0.1(12) . . . . ?
C61 C60 C59 C58 0.0 . . . . ?
C60 C61 C56 O2 177.7(10) . . . . ?
C60 C61 C56 C57 0.0 . . . . ?
C60 C61 C62 N8 66.0(13) . . . . ?
C60 C61 C62 N9 -116.8(11) . . . . ?
C60 C59 C58 C57 0.0 . . . . ?
C59 C58 C57 C54 -178.5(13) . . . . ?
C59 C58 C57 C56 0.0 . . . . ?
C58 C57 C56 O2 -177.8(9) . . . . ?
C58 C57 C56 C61 0.0 . . . . ?
C57 C54 C55 O2 -1.3(16) . . . . ?
C57 C54 C55 C50 -177.8(13) . . . . ?
C56 O2 C55 C50 178.2(13) . . . . ?
C56 O2 C55 C54 1.9(15) . . . . ?
C56 C61 C60 C59 0.0 . . . . ?
C56 C61 C62 N8 -116.8(11) . . . . ?
C56 C61 C62 N9 60.5(15) . . . . ?
C62 N8 C77 C78 55(2) . . . . ?
C62 N8 C77 C82 -126.2(14) . . . . ?
C62 N9 C84 C85 -132.3(14) . . . . ?
C62 N9 C84 C89 52(2) . . . . ?
C62 C61 C60 C59 177.4(10) . . . . ?
C62 C61 C56 O2 0.5(12) . . . . ?
C62 C61 C56 C57 -177.2(10) . . . . ?
C63 N6 C49 La2 173.5(16) . . . . ?
C63 N6 C49 N7 -177.1(13) . . . . ?
C63 N6 C49 C50 7(2) . . . . ?
C63 C64 C65 C66 0(4) . . . . ?
C64 C63 C68 C67 -4(3) . . . . ?
C64 C65 C66 C67 3(4) . . . . ?
C64 C65 C66 C69 -179(2) . . . . ?
C65 C66 C67 C68 -6(3) . . . . ?
C66 C67 C68 C63 7(3) . . . . ?
C68 C63 C64 C65 1(3) . . . . ?
C69 C66 C67 C68 176(2) . . . . ?
C70 N7 C49 La2 -163.1(17) . . . . ?
C70 N7 C49 N6 -172.4(14) . . . . ?
C70 N7 C49 C50 3(2) . . . . ?
C70 C71 C72 C73 -2(3) . . . . ?
C71 C70 C75 C74 -5(2) . . . . ?
C71 C72 C73 C74 0(3) . . . . ?
C71 C72 C73 C76 -178.5(17) . . . . ?
C72 C73 C74 C75 -1(3) . . . . ?
C73 C74 C75 C70 4(3) . . . . ?
C75 C70 C71 C72 4(2) . . . . ?
C76 C73 C74 C75 177.2(17) . . . . ?
C77 N8 C62 La2 -173.0(14) . . . 2 ?
C77 N8 C62 N9 -169.9(12) . . . . ?
C77 N8 C62 C61 7.6(18) . . . . ?
C77 C78 C79 C80 3(3) . . . . ?
C78 C77 C82 C81 2(2) . . . . ?
C78 C79 C80 C81 -6(2) . . . . ?
C78 C79 C80 C83 176.1(16) . . . . ?
C79 C80 C81 C82 7(3) . . . . ?
C80 C81 C82 C77 -5(2) . . . . ?
C82 C77 C78 C79 0(2) . . . . ?
C83 C80 C81 C82 -174.7(16) . . . . ?
C84 N9 C62 La2 -168.1(14) . . . 2 ?
C84 N9 C62 N8 -171.3(12) . . . . ?
C84 N9 C62 C61 11.3(19) . . . . ?
C84 C85 C86 C87 0(3) . . . . ?
C85 C84 C89 C88 3(2) . . . . ?
C85 C86 C87 C88 -1(3) . . . . ?
C85 C86 C87 C90 -171.1(17) . . . . ?
C86 C87 C88 C89 3(3) . . . . ?
C87 C88 C89 C84 -4(3) . . . . ?
C89 C84 C85 C86 -1(2) . . . . ?
C90 C87 C88 C89 173.4(17) . . . . ?
C91 Si3 N10 La2 -140.4(12) . . . . ?
C91 Si3 N10 Si4 31.7(16) . . . . ?
C92 Si3 N10 La2 96.3(13) . . . . ?
C92 Si3 N10 Si4 -91.6(15) . . . . ?
C93 Si3 N10 La2 -20.9(11) . . . . ?
C93 Si3 N10 Si4 151.2(12) . . . . ?
C94 Si4 N10 La2 102.2(10) . . . . ?
C94 Si4 N10 Si3 -69.7(14) . . . . ?
C95 Si4 N10 La2 -135.3(10) . . . . ?
C95 Si4 N10 Si3 52.7(14) . . . . ?
C96 Si4 N10 La2 -18.2(10) . . . . ?
C96 Si4 N10 Si3 169.8(10) . . . . ?
C223 C224 C225 C226 179.3(11) . . . . ?
C223 C224 C229 C228 -179.3(11) . . . . ?
C224 C225 C226 C227 0.0 . . . . ?
C225 C224 C229 C228 0.0 . . . . ?
C225 C226 C227 C228 0.0 . . . . ?
C226 C227 C228 C229 0.0 . . . . ?
C227 C228 C229 C224 0.0 . . . . ?
C229 C224 C225 C226 0.0 . . . . ?
C216 C217 C218 C219 180.0(8) . . . . ?
C216 C217 C222 C221 -180.0(8) . . . . ?
C217 C218 C219 C220 0.0 . . . . ?
C218 C217 C222 C221 0.0 . . . . ?
C218 C219 C220 C221 0.0 . . . . ?
C219 C220 C221 C222 0.0 . . . . ?
C220 C221 C222 C217 0.0 . . . . ?
C222 C217 C218 C219 0.0 . . . . ?
C97 C98 C99 C100 171(3) . . . . ?
C97 C98 C103 C102 179(4) . . . . ?
C98 C99 C100 C101 10(5) . . . . ?
C99 C98 C103 C102 1(6) . . . . ?
C99 C100 C101 C102 2(5) . . . . ?
C100 C101 C102 C103 -13(7) . . . . ?
C101 C102 C103 C98 12(7) . . . . ?
C103 C98 C99 C100 -12(5) . . . . ?
C209 C210 C215 C214 -179.9(8) . . . . ?
C209 C210 C211 C212 179.9(9) . . . . ?
C210 C215 C214 C213 0.0 . . . . ?
C215 C210 C211 C212 0.0 . . . . ?
C215 C214 C213 C212 0.0 . . . . ?
C214 C213 C212 C211 0.0 . . . . ?
C213 C212 C211 C210 0.0 . . . . ?
C211 C210 C215 C214 0.0 . . . . ?
C104 C105 C106 C107 -175(3) . . . . ?
C104 C105 C108 C105 176(2) . . . 2_556 ?
C105 C106 C107 C106 0.7(14) . . . 2_556 ?
C106 C105 C108 C105 0.7(14) . . . 2_556 ?
C108 C105 C106 C107 -1(3) . . . . ?
C110 C115 C114 C113 0.0 . . . . ?
C115 C110 C111 C112 0.0 . . . . ?
C115 C114 C113 C112 0.0 . . . . ?
C114 C113 C112 C111 0.0 . . . . ?
C113 C112 C111 C110 0.0 . . . . ?
C111 C110 C115 C114 0.0 . . . . ?
C109 C110 C115 C114 -177(2) . . . . ?
C109 C110 C111 C112 177(2) . . . . ?
C123 C124 C125 C126 -179.2(10) . . . . ?
C123 C124 C129 C128 179.2(11) . . . . ?
C124 C125 C126 C127 0.0 . . . . ?
C125 C124 C129 C128 0.0 . . . . ?
C125 C126 C127 C128 0.0 . . . . ?
C126 C127 C128 C129 0.0 . . . . ?
C127 C128 C129 C124 0.0 . . . . ?
C129 C124 C125 C126 0.0 . . . . ?
C116 C117 C122 C121 179.9(11) . . . . ?
C116 C117 C118 C119 -179.9(11) . . . . ?
C117 C122 C121 C120 0.0 . . . . ?
C122 C117 C118 C119 0.0 . . . . ?
C122 C121 C120 C119 0.0 . . . . ?
C121 C120 C119 C118 0.0 . . . . ?
C120 C119 C118 C117 0.0 . . . . ?
C118 C117 C122 C121 0.0 . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_4
_database_code_depnum_ccdc_archive 'CCDC 1515856'
_audit_update_record             
;
2016-11-09 deposited with the CCDC.
2016-12-19 downloaded from the CCDC.
;
_audit_creation_date             2016-07-27
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;

#==============================================================================

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C38 H62 N5 O Si2 Sm'
_chemical_formula_sum            'C38 H62 N5 O Si2 Sm'
_chemical_formula_weight         811.45
_chemical_melting_point          ?
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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   13.2427(3)
_cell_length_b                   19.5465(3)
_cell_length_c                   16.2000(3)
_cell_angle_alpha                90
_cell_angle_beta                 106.627(2)
_cell_angle_gamma                90
_cell_volume                     4018.01(14)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    64347
_cell_measurement_temperature    100
_cell_measurement_theta_max      30.12
_cell_measurement_theta_min      1.68
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.556
_exptl_absorpt_correction_T_max  0.8213
_exptl_absorpt_correction_T_min  0.6762
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOIE X-RED, X-SHAPE & LANA'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.341
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             1692
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.192
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0247
_diffrn_reflns_av_unetI/netI     0.0170
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_k_min       -24
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_number            51628
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.124
_diffrn_reflns_theta_min         1.675
_diffrn_ambient_temperature      100.0
_diffrn_detector                 'CMOS pixel detector'
_diffrn_detector_area_resol_mean 5.81
_diffrn_detector_type            'Dectris Pilatus 100k'
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_monochromator  'single reflection optic'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'Mo LFF Sealed Tube'
_diffrn_source_type              'Xenocs Genix3D microfocus'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7299
_reflns_number_total             7917
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA, PLATON (A.L.Spek, 2009)'
_computing_data_reduction        'STOE X-RED & LANA, PLATON (A.L.Spek, 2009)'
_computing_structure_solution    'SHELXT-2014/7 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    'Diamond 2/3, Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'MS Word, Olex2 (Dolomanov et al., 2009)'
_refine_diff_density_max         0.407
_refine_diff_density_min         -0.256
_refine_diff_density_rms         0.070
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.040
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     438
_refine_ls_number_reflns         7917
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0197
_refine_ls_R_factor_gt           0.0169
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.002
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0222P)²+1.2116P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0399
_refine_ls_wR_factor_ref         0.0407
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C17(H17), C20(H20), C23(H23), C26(H26)
2.b Secondary CH2 refined with riding coordinates:
 C35(H35A,H35B), C36(H36A,H36B), C37(H37A,H37B), C38(H38A,H38B)
2.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C8(H8), C9(H9), C12(H12), C13(H13), C14(H14)
2.d Idealised Me refined as rotating group:
 C18(H18A,H18B,H18C), C19(H19A,H19B,H19C), C21(H21A,H21B,H21C), C22(H22A,H22B,
 H22C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C28(H28A,
 H28B,H28C), C29(H29A,H29B,H29C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C),
 C32(H32A,H32B,H32C), C33(H33A,H33B,H33C), C34(H34A,H34B,H34C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Sm1 Sm 0.02567(2) 0.86834(2) 0.23303(2) 0.01145(3) Uani 1 1 d . . . . .
Si1 Si 0.12409(3) 0.79208(2) 0.08163(3) 0.01508(8) Uani 1 1 d . . . . .
Si2 Si 0.03577(3) 0.69108(2) 0.18192(3) 0.01501(8) Uani 1 1 d . . . . .
O1 O 0.21830(8) 0.89768(6) 0.29579(7) 0.0190(2) Uani 1 1 d . . . . .
N1 N -0.11305(10) 0.91589(7) 0.12771(8) 0.0142(2) Uani 1 1 d . . . . .
N2 N -0.01929(10) 0.99107(6) 0.22592(8) 0.0131(2) Uani 1 1 d . . . . .
N3 N -0.07176(10) 0.86103(6) 0.33103(8) 0.0138(2) Uani 1 1 d . . . . .
N4 N -0.17319(10) 0.93981(7) 0.38015(8) 0.0152(3) Uani 1 1 d . . . . .
N5 N 0.06460(10) 0.77329(7) 0.15977(8) 0.0149(3) Uani 1 1 d . . . . .
C1 C -0.11207(11) 0.97432(8) 0.17249(9) 0.0129(3) Uani 1 1 d . . . . .
C2 C -0.21009(12) 1.01663(8) 0.16040(9) 0.0147(3) Uani 1 1 d . . . . .
C3 C -0.20169(12) 1.08355(8) 0.13443(10) 0.0176(3) Uani 1 1 d . . . . .
H3 H -0.1344 1.1003 0.1342 0.021 Uiso 1 1 calc R . . . .
C4 C -0.28870(14) 1.12711(9) 0.10855(10) 0.0216(3) Uani 1 1 d . . . . .
H4 H -0.2803 1.1737 0.0950 0.026 Uiso 1 1 calc R . . . .
C5 C -0.38631(13) 1.10108(9) 0.10325(10) 0.0218(3) Uani 1 1 d . . . . .
H5 H -0.4465 1.1296 0.0836 0.026 Uiso 1 1 calc R . . . .
C6 C -0.39919(12) 1.03317(9) 0.12619(10) 0.0191(3) Uani 1 1 d . . . . .
C7 C -0.31024(12) 0.98994(8) 0.16139(9) 0.0153(3) Uani 1 1 d . . . . .
C8 C -0.50407(13) 1.00524(10) 0.10495(10) 0.0240(4) Uani 1 1 d . . . . .
H8 H -0.5632 1.0349 0.0872 0.029 Uiso 1 1 calc R . . . .
C9 C -0.51889(12) 0.93763(10) 0.11010(10) 0.0242(4) Uani 1 1 d . . . . .
H9 H -0.5875 0.9191 0.0871 0.029 Uiso 1 1 calc R . . . .
C10 C -0.43267(12) 0.89280(9) 0.14986(10) 0.0204(3) Uani 1 1 d . . . . .
C11 C -0.32957(12) 0.92016(8) 0.18687(10) 0.0158(3) Uani 1 1 d . . . . .
C12 C -0.45326(13) 0.82269(10) 0.15713(11) 0.0242(4) Uani 1 1 d . . . . .
H12 H -0.5210 0.8049 0.1285 0.029 Uiso 1 1 calc R . . . .
C13 C -0.37695(13) 0.77995(9) 0.20482(11) 0.0238(4) Uani 1 1 d . . . . .
H13 H -0.3891 0.7321 0.2060 0.029 Uiso 1 1 calc R . . . .
C14 C -0.28036(12) 0.80822(9) 0.25189(11) 0.0195(3) Uani 1 1 d . . . . .
H14 H -0.2296 0.7794 0.2893 0.023 Uiso 1 1 calc R . . . .
C15 C -0.25602(11) 0.87698(8) 0.24588(10) 0.0153(3) Uani 1 1 d . . . . .
C16 C -0.16330(11) 0.89862(8) 0.32080(9) 0.0136(3) Uani 1 1 d . . . . .
C17 C -0.19466(12) 0.90201(8) 0.04665(10) 0.0166(3) Uani 1 1 d . . . . .
H17 H -0.2601 0.9274 0.0469 0.020 Uiso 1 1 calc R . . . .
C18 C -0.15719(14) 0.92745(9) -0.02853(10) 0.0243(4) Uani 1 1 d . . . . .
H18A H -0.1422 0.9766 -0.0219 0.036 Uiso 1 1 calc GR . . . .
H18B H -0.2122 0.9193 -0.0827 0.036 Uiso 1 1 calc GR . . . .
H18C H -0.0930 0.9029 -0.0294 0.036 Uiso 1 1 calc GR . . . .
C19 C -0.21935(13) 0.82586(9) 0.03853(10) 0.0215(3) Uani 1 1 d . . . . .
H19A H -0.1543 0.8001 0.0436 0.032 Uiso 1 1 calc GR . . . .
H19B H -0.2699 0.8166 -0.0177 0.032 Uiso 1 1 calc GR . . . .
H19C H -0.2497 0.8118 0.0844 0.032 Uiso 1 1 calc GR . . . .
C20 C -0.00551(11) 1.04861(8) 0.28691(10) 0.0152(3) Uani 1 1 d . . . . .
H20 H -0.0761 1.0687 0.2830 0.018 Uiso 1 1 calc R . . . .
C21 C 0.06314(13) 1.10333(9) 0.26215(11) 0.0218(3) Uani 1 1 d . . . . .
H21A H 0.1331 1.0844 0.2671 0.033 Uiso 1 1 calc GR . . . .
H21B H 0.0699 1.1427 0.3009 0.033 Uiso 1 1 calc GR . . . .
H21C H 0.0304 1.1180 0.2027 0.033 Uiso 1 1 calc GR . . . .
C22 C 0.04468(12) 1.02404(8) 0.37876(10) 0.0177(3) Uani 1 1 d . . . . .
H22A H -0.0050 0.9944 0.3967 0.027 Uiso 1 1 calc GR . . . .
H22B H 0.0623 1.0636 0.4174 0.027 Uiso 1 1 calc GR . . . .
H22C H 0.1090 0.9983 0.3813 0.027 Uiso 1 1 calc GR . . . .
C23 C -0.01039(12) 0.85091(8) 0.42224(10) 0.0148(3) Uani 1 1 d . . . . .
H23 H -0.0019 0.8960 0.4525 0.018 Uiso 1 1 calc R . . . .
C24 C 0.09818(12) 0.82291(9) 0.42602(10) 0.0203(3) Uani 1 1 d . . . . .
H24A H 0.0906 0.7836 0.3872 0.031 Uiso 1 1 calc GR . . . .
H24B H 0.1342 0.8085 0.4850 0.031 Uiso 1 1 calc GR . . . .
H24C H 0.1396 0.8586 0.4083 0.031 Uiso 1 1 calc GR . . . .
C25 C -0.06726(13) 0.80178(9) 0.46694(11) 0.0228(3) Uani 1 1 d . . . . .
H25A H -0.1385 0.8189 0.4613 0.034 Uiso 1 1 calc GR . . . .
H25B H -0.0282 0.7983 0.5281 0.034 Uiso 1 1 calc GR . . . .
H25C H -0.0717 0.7565 0.4401 0.034 Uiso 1 1 calc GR . . . .
C26 C -0.27016(12) 0.97518(8) 0.37999(10) 0.0171(3) Uani 1 1 d . . . . .
H26 H -0.3212 0.9736 0.3211 0.021 Uiso 1 1 calc R . . . .
C27 C -0.31735(13) 0.93968(10) 0.44440(11) 0.0237(3) Uani 1 1 d . . . . .
H27A H -0.3389 0.8932 0.4244 0.036 Uiso 1 1 calc GR . . . .
H27B H -0.3789 0.9655 0.4493 0.036 Uiso 1 1 calc GR . . . .
H27C H -0.2645 0.9377 0.5008 0.036 Uiso 1 1 calc GR . . . .
C28 C -0.24155(13) 1.04894(9) 0.40605(12) 0.0260(4) Uani 1 1 d . . . . .
H28A H -0.1860 1.0499 0.4610 0.039 Uiso 1 1 calc GR . . . .
H28B H -0.3039 1.0730 0.4122 0.039 Uiso 1 1 calc GR . . . .
H28C H -0.2163 1.0715 0.3617 0.039 Uiso 1 1 calc GR . . . .
C29 C 0.04614(14) 0.76959(9) -0.03158(10) 0.0228(3) Uani 1 1 d . . . . .
H29A H 0.0415 0.7197 -0.0378 0.034 Uiso 1 1 calc GR . . . .
H29B H 0.0812 0.7885 -0.0722 0.034 Uiso 1 1 calc GR . . . .
H29C H -0.0249 0.7889 -0.0437 0.034 Uiso 1 1 calc GR . . . .
C30 C 0.25491(13) 0.74822(9) 0.09862(11) 0.0233(3) Uani 1 1 d . . . . .
H30A H 0.2997 0.7577 0.1570 0.035 Uiso 1 1 calc GR . . . .
H30B H 0.2892 0.7654 0.0566 0.035 Uiso 1 1 calc GR . . . .
H30C H 0.2439 0.6988 0.0911 0.035 Uiso 1 1 calc GR . . . .
C31 C 0.14861(13) 0.88691(9) 0.08241(11) 0.0211(3) Uani 1 1 d . . . . .
H31A H 0.0841 0.9114 0.0824 0.032 Uiso 1 1 calc GR . . . .
H31B H 0.1695 0.8996 0.0311 0.032 Uiso 1 1 calc GR . . . .
H31C H 0.2051 0.8991 0.1342 0.032 Uiso 1 1 calc GR . . . .
C32 C 0.01184(14) 0.63010(9) 0.08842(11) 0.0226(3) Uani 1 1 d . . . . .
H32A H -0.0471 0.6467 0.0411 0.034 Uiso 1 1 calc GR . . . .
H32B H -0.0052 0.5847 0.1065 0.034 Uiso 1 1 calc GR . . . .
H32C H 0.0754 0.6271 0.0691 0.034 Uiso 1 1 calc GR . . . .
C33 C -0.08503(14) 0.69059(9) 0.21928(11) 0.0235(3) Uani 1 1 d . . . . .
H33A H -0.0752 0.7217 0.2684 0.035 Uiso 1 1 calc GR . . . .
H33B H -0.0977 0.6442 0.2368 0.035 Uiso 1 1 calc GR . . . .
H33C H -0.1456 0.7057 0.1723 0.035 Uiso 1 1 calc GR . . . .
C34 C 0.14490(15) 0.65177(9) 0.26959(12) 0.0275(4) Uani 1 1 d . . . . .
H34A H 0.1248 0.6053 0.2813 0.041 Uiso 1 1 calc GR . . . .
H34B H 0.1577 0.6795 0.3220 0.041 Uiso 1 1 calc GR . . . .
H34C H 0.2092 0.6500 0.2512 0.041 Uiso 1 1 calc GR . . . .
C35 C 0.27504(13) 0.96219(9) 0.29827(12) 0.0243(4) Uani 1 1 d . . . . .
H35A H 0.2605 0.9935 0.3415 0.029 Uiso 1 1 calc R . . . .
H35B H 0.2535 0.9848 0.2412 0.029 Uiso 1 1 calc R . . . .
C36 C 0.39157(14) 0.94358(10) 0.32283(14) 0.0320(4) Uani 1 1 d . . . . .
H36A H 0.4293 0.9713 0.2899 0.038 Uiso 1 1 calc R . . . .
H36B H 0.4251 0.9506 0.3852 0.038 Uiso 1 1 calc R . . . .
C37 C 0.39142(13) 0.86836(10) 0.29931(12) 0.0268(4) Uani 1 1 d . . . . .
H37A H 0.3846 0.8622 0.2373 0.032 Uiso 1 1 calc R . . . .
H37B H 0.4562 0.8451 0.3338 0.032 Uiso 1 1 calc R . . . .
C38 C 0.29516(12) 0.84246(9) 0.32173(11) 0.0222(3) Uani 1 1 d . . . . .
H38A H 0.2685 0.7999 0.2898 0.027 Uiso 1 1 calc R . . . .
H38B H 0.3114 0.8334 0.3843 0.027 Uiso 1 1 calc R . . . .


_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
Sm1 O1 2.5270(11) . ?
Sm1 N1 2.3143(12) . ?
Sm1 N2 2.4666(12) . ?
Sm1 N3 2.3191(13) . ?
Sm1 N5 2.3401(13) . ?
Si1 N5 1.7115(13) . ?
Si1 C29 1.8812(17) . ?
Si1 C30 1.8812(17) . ?
Si1 C31 1.8812(17) . ?
Si2 N5 1.7131(13) . ?
Si2 C32 1.8817(17) . ?
Si2 C33 1.8652(17) . ?
Si2 C34 1.8766(18) . ?
O1 C35 1.463(2) . ?
O1 C38 1.460(2) . ?
N1 C1 1.351(2) . ?
N1 C17 1.4677(19) . ?
N2 C1 1.3257(19) . ?
N2 C20 1.4735(19) . ?
N3 C16 1.386(2) . ?
N3 C23 1.4818(19) . ?
N4 C16 1.289(2) . ?
N4 C26 1.4577(19) . ?
C1 C2 1.504(2) . ?
C2 C3 1.388(2) . ?
C2 C7 1.430(2) . ?
C3 H3 0.9500 . ?
C3 C4 1.397(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.369(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.402(3) . ?
C6 C7 1.429(2) . ?
C6 C8 1.439(2) . ?
C7 C11 1.469(2) . ?
C8 H8 0.9500 . ?
C8 C9 1.342(3) . ?
C9 H9 0.9500 . ?
C9 C10 1.437(2) . ?
C10 C11 1.429(2) . ?
C10 C12 1.409(3) . ?
C11 C15 1.429(2) . ?
C12 H12 0.9500 . ?
C12 C13 1.367(3) . ?
C13 H13 0.9500 . ?
C13 C14 1.402(2) . ?
C14 H14 0.9500 . ?
C14 C15 1.392(2) . ?
C15 C16 1.519(2) . ?
C17 H17 1.0000 . ?
C17 C18 1.524(2) . ?
C17 C19 1.522(2) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20 1.0000 . ?
C20 C21 1.530(2) . ?
C20 C22 1.523(2) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23 1.0000 . ?
C23 C24 1.523(2) . ?
C23 C25 1.525(2) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26 1.0000 . ?
C26 C27 1.528(2) . ?
C26 C28 1.520(2) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C35 C36 1.523(2) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C37 1.519(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.509(2) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Sm1 O1 134.62(4) . . ?
N1 Sm1 N2 56.28(4) . . ?
N1 Sm1 N3 92.85(4) . . ?
N1 Sm1 N5 100.87(4) . . ?
N2 Sm1 O1 90.03(4) . . ?
N3 Sm1 O1 115.71(4) . . ?
N3 Sm1 N2 85.28(4) . . ?
N3 Sm1 N5 123.01(4) . . ?
N5 Sm1 O1 92.33(4) . . ?
N5 Sm1 N2 146.49(4) . . ?
N5 Si1 C29 115.51(7) . . ?
N5 Si1 C30 113.18(7) . . ?
N5 Si1 C31 108.76(7) . . ?
C29 Si1 C30 105.17(8) . . ?
C29 Si1 C31 106.40(8) . . ?
C31 Si1 C30 107.34(8) . . ?
N5 Si2 C32 114.95(7) . . ?
N5 Si2 C33 109.63(7) . . ?
N5 Si2 C34 111.90(8) . . ?
C33 Si2 C32 107.18(8) . . ?
C33 Si2 C34 107.38(9) . . ?
C34 Si2 C32 105.40(8) . . ?
C35 O1 Sm1 131.17(9) . . ?
C38 O1 Sm1 119.23(9) . . ?
C38 O1 C35 108.60(12) . . ?
C1 N1 Sm1 93.44(9) . . ?
C1 N1 C17 121.89(13) . . ?
C17 N1 Sm1 144.22(10) . . ?
C1 N2 Sm1 87.50(9) . . ?
C1 N2 C20 122.70(12) . . ?
C20 N2 Sm1 136.81(9) . . ?
C16 N3 Sm1 121.62(10) . . ?
C16 N3 C23 113.66(12) . . ?
C23 N3 Sm1 115.91(9) . . ?
C16 N4 C26 124.91(13) . . ?
Si1 N5 Sm1 114.81(6) . . ?
Si1 N5 Si2 122.25(8) . . ?
Si2 N5 Sm1 122.94(7) . . ?
N1 C1 C2 121.31(13) . . ?
N2 C1 N1 115.09(13) . . ?
N2 C1 C2 123.59(13) . . ?
C3 C2 C1 114.62(13) . . ?
C3 C2 C7 120.16(14) . . ?
C7 C2 C1 124.52(14) . . ?
C2 C3 H3 118.8 . . ?
C2 C3 C4 122.30(15) . . ?
C4 C3 H3 118.8 . . ?
C3 C4 H4 120.8 . . ?
C5 C4 C3 118.38(16) . . ?
C5 C4 H4 120.8 . . ?
C4 C5 H5 119.3 . . ?
C4 C5 C6 121.31(15) . . ?
C6 C5 H5 119.3 . . ?
C5 C6 C7 121.11(15) . . ?
C5 C6 C8 118.55(15) . . ?
C7 C6 C8 120.00(16) . . ?
C2 C7 C11 125.38(13) . . ?
C6 C7 C2 116.17(14) . . ?
C6 C7 C11 118.11(14) . . ?
C6 C8 H8 119.8 . . ?
C9 C8 C6 120.45(15) . . ?
C9 C8 H8 119.8 . . ?
C8 C9 H9 119.4 . . ?
C8 C9 C10 121.11(15) . . ?
C10 C9 H9 119.4 . . ?
C11 C10 C9 120.08(16) . . ?
C12 C10 C9 118.85(15) . . ?
C12 C10 C11 120.90(15) . . ?
C10 C11 C7 116.88(14) . . ?
C10 C11 C15 116.51(15) . . ?
C15 C11 C7 126.60(13) . . ?
C10 C12 H12 119.6 . . ?
C13 C12 C10 120.82(15) . . ?
C13 C12 H12 119.6 . . ?
C12 C13 H13 120.7 . . ?
C12 C13 C14 118.58(16) . . ?
C14 C13 H13 120.7 . . ?
C13 C14 H14 118.8 . . ?
C15 C14 C13 122.42(16) . . ?
C15 C14 H14 118.8 . . ?
C11 C15 C16 127.63(14) . . ?
C14 C15 C11 119.33(14) . . ?
C14 C15 C16 111.31(13) . . ?
N3 C16 C15 115.29(13) . . ?
N4 C16 N3 120.92(13) . . ?
N4 C16 C15 122.58(13) . . ?
N1 C17 H17 108.8 . . ?
N1 C17 C18 109.26(13) . . ?
N1 C17 C19 110.08(13) . . ?
C18 C17 H17 108.8 . . ?
C19 C17 H17 108.8 . . ?
C19 C17 C18 111.18(13) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
N2 C20 H20 108.9 . . ?
N2 C20 C21 109.07(13) . . ?
N2 C20 C22 110.49(12) . . ?
C21 C20 H20 108.9 . . ?
C22 C20 H20 108.9 . . ?
C22 C20 C21 110.53(13) . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N3 C23 H23 108.9 . . ?
N3 C23 C24 109.28(12) . . ?
N3 C23 C25 110.68(12) . . ?
C24 C23 H23 108.9 . . ?
C24 C23 C25 110.08(13) . . ?
C25 C23 H23 108.9 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
N4 C26 H26 110.0 . . ?
N4 C26 C27 108.41(13) . . ?
N4 C26 C28 107.46(13) . . ?
C27 C26 H26 110.0 . . ?
C28 C26 H26 110.0 . . ?
C28 C26 C27 111.06(14) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si1 C29 H29A 109.5 . . ?
Si1 C29 H29B 109.5 . . ?
Si1 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si1 C30 H30A 109.5 . . ?
Si1 C30 H30B 109.5 . . ?
Si1 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
Si1 C31 H31A 109.5 . . ?
Si1 C31 H31B 109.5 . . ?
Si1 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si2 C32 H32A 109.5 . . ?
Si2 C32 H32B 109.5 . . ?
Si2 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si2 C33 H33A 109.5 . . ?
Si2 C33 H33B 109.5 . . ?
Si2 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
Si2 C34 H34A 109.5 . . ?
Si2 C34 H34B 109.5 . . ?
Si2 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O1 C35 H35A 110.5 . . ?
O1 C35 H35B 110.5 . . ?
O1 C35 C36 105.99(14) . . ?
H35A C35 H35B 108.7 . . ?
C36 C35 H35A 110.5 . . ?
C36 C35 H35B 110.5 . . ?
C35 C36 H36A 111.0 . . ?
C35 C36 H36B 111.0 . . ?
H36A C36 H36B 109.0 . . ?
C37 C36 C35 103.72(14) . . ?
C37 C36 H36A 111.0 . . ?
C37 C36 H36B 111.0 . . ?
C36 C37 H37A 111.4 . . ?
C36 C37 H37B 111.4 . . ?
H37A C37 H37B 109.3 . . ?
C38 C37 C36 101.83(14) . . ?
C38 C37 H37A 111.4 . . ?
C38 C37 H37B 111.4 . . ?
O1 C38 C37 104.48(14) . . ?
O1 C38 H38A 110.9 . . ?
O1 C38 H38B 110.9 . . ?
C37 C38 H38A 110.9 . . ?
C37 C38 H38B 110.9 . . ?
H38A C38 H38B 108.9 . . ?

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
Sm1 O1 C35 C36 -165.35(11) . . . . ?
Sm1 O1 C38 C37 143.83(11) . . . . ?
Sm1 N1 C1 N2 27.83(13) . . . . ?
Sm1 N1 C1 C2 -152.89(12) . . . . ?
Sm1 N1 C17 C18 -98.47(18) . . . . ?
Sm1 N1 C17 C19 23.9(2) . . . . ?
Sm1 N2 C1 N1 -25.95(12) . . . . ?
Sm1 N2 C1 C2 154.79(13) . . . . ?
Sm1 N2 C20 C21 117.67(13) . . . . ?
Sm1 N2 C20 C22 -4.01(19) . . . . ?
Sm1 N3 C16 N4 -123.00(13) . . . . ?
Sm1 N3 C16 C15 69.24(15) . . . . ?
Sm1 N3 C23 C24 -19.90(15) . . . . ?
Sm1 N3 C23 C25 -141.28(11) . . . . ?
O1 C35 C36 C37 21.20(19) . . . . ?
N1 C1 C2 C3 -121.56(15) . . . . ?
N1 C1 C2 C7 48.8(2) . . . . ?
N2 C1 C2 C3 57.66(19) . . . . ?
N2 C1 C2 C7 -131.94(16) . . . . ?
C1 N1 C17 C18 91.69(17) . . . . ?
C1 N1 C17 C19 -145.95(14) . . . . ?
C1 N2 C20 C21 -114.86(15) . . . . ?
C1 N2 C20 C22 123.46(15) . . . . ?
C1 C2 C3 C4 170.84(14) . . . . ?
C1 C2 C7 C6 -163.59(14) . . . . ?
C1 C2 C7 C11 9.7(2) . . . . ?
C2 C3 C4 C5 -4.5(2) . . . . ?
C2 C7 C11 C10 -153.07(14) . . . . ?
C2 C7 C11 C15 27.8(2) . . . . ?
C3 C2 C7 C6 6.3(2) . . . . ?
C3 C2 C7 C11 179.58(14) . . . . ?
C3 C4 C5 C6 2.4(2) . . . . ?
C4 C5 C6 C7 4.2(2) . . . . ?
C4 C5 C6 C8 -169.08(15) . . . . ?
C5 C6 C7 C2 -8.4(2) . . . . ?
C5 C6 C7 C11 177.82(14) . . . . ?
C5 C6 C8 C9 166.93(15) . . . . ?
C6 C7 C11 C10 20.1(2) . . . . ?
C6 C7 C11 C15 -159.08(15) . . . . ?
C6 C8 C9 C10 10.3(2) . . . . ?
C7 C2 C3 C4 0.0(2) . . . . ?
C7 C6 C8 C9 -6.4(2) . . . . ?
C7 C11 C15 C14 -168.90(14) . . . . ?
C7 C11 C15 C16 27.4(2) . . . . ?
C8 C6 C7 C2 164.79(14) . . . . ?
C8 C6 C7 C11 -9.0(2) . . . . ?
C8 C9 C10 C11 1.7(2) . . . . ?
C8 C9 C10 C12 177.14(16) . . . . ?
C9 C10 C11 C7 -16.8(2) . . . . ?
C9 C10 C11 C15 162.42(14) . . . . ?
C9 C10 C12 C13 -170.81(16) . . . . ?
C10 C11 C15 C14 11.9(2) . . . . ?
C10 C11 C15 C16 -151.71(14) . . . . ?
C10 C12 C13 C14 4.9(2) . . . . ?
C11 C10 C12 C13 4.6(2) . . . . ?
C11 C15 C16 N3 -138.64(15) . . . . ?
C11 C15 C16 N4 53.8(2) . . . . ?
C12 C10 C11 C7 167.87(14) . . . . ?
C12 C10 C11 C15 -12.9(2) . . . . ?
C12 C13 C14 C15 -5.8(2) . . . . ?
C13 C14 C15 C11 -3.0(2) . . . . ?
C13 C14 C15 C16 163.20(15) . . . . ?
C14 C15 C16 N3 56.63(17) . . . . ?
C14 C15 C16 N4 -110.91(17) . . . . ?
C16 N3 C23 C24 -168.03(13) . . . . ?
C16 N3 C23 C25 70.59(16) . . . . ?
C16 N4 C26 C27 104.42(17) . . . . ?
C16 N4 C26 C28 -135.46(16) . . . . ?
C17 N1 C1 N2 -158.11(13) . . . . ?
C17 N1 C1 C2 21.2(2) . . . . ?
C20 N2 C1 N1 -173.02(13) . . . . ?
C20 N2 C1 C2 7.7(2) . . . . ?
C23 N3 C16 N4 23.10(19) . . . . ?
C23 N3 C16 C15 -144.66(13) . . . . ?
C26 N4 C16 N3 -172.32(14) . . . . ?
C26 N4 C16 C15 -5.5(2) . . . . ?
C29 Si1 N5 Sm1 -116.08(8) . . . . ?
C29 Si1 N5 Si2 63.74(11) . . . . ?
C30 Si1 N5 Sm1 122.61(8) . . . . ?
C30 Si1 N5 Si2 -57.57(11) . . . . ?
C31 Si1 N5 Sm1 3.41(9) . . . . ?
C31 Si1 N5 Si2 -176.77(8) . . . . ?
C32 Si2 N5 Sm1 151.86(8) . . . . ?
C32 Si2 N5 Si1 -27.94(11) . . . . ?
C33 Si2 N5 Sm1 31.07(10) . . . . ?
C33 Si2 N5 Si1 -148.73(9) . . . . ?
C34 Si2 N5 Sm1 -87.95(9) . . . . ?
C34 Si2 N5 Si1 92.24(10) . . . . ?
C35 O1 C38 C37 -25.98(17) . . . . ?
C35 C36 C37 C38 -36.14(19) . . . . ?
C36 C37 C38 O1 38.30(17) . . . . ?
C38 O1 C35 C36 2.81(18) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_pTolylLDBFH2
_database_code_depnum_ccdc_archive 'CCDC 1515852'
_audit_update_record             
;
2016-11-09 deposited with the CCDC.
2016-12-19 downloaded from the CCDC.
;
_audit_creation_date             2016-05-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;

#==============================================================================

_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C42 H36 N4 O, 2(C2 H6 O S)'
_chemical_formula_sum            'C46 H48 N4 O3 S2'
_chemical_formula_weight         769.00
_chemical_melting_point          ?
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'
S S 0.1246 0.1234 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.7749(4)
_cell_length_b                   10.2099(4)
_cell_length_c                   21.6219(10)
_cell_angle_alpha                78.582(4)
_cell_angle_beta                 80.858(4)
_cell_angle_gamma                89.827(4)
_cell_volume                     2087.41(16)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    17746
_cell_measurement_temperature    200
_cell_measurement_theta_max      28.36
_cell_measurement_theta_min      2.03
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.172
_exptl_absorpt_correction_T_max  0.8579
_exptl_absorpt_correction_T_min  0.5624
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-RED & X-SHAPE'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.223
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             816
_exptl_crystal_size_max          0.531
_exptl_crystal_size_mid          0.306
_exptl_crystal_size_min          0.124
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0613
_diffrn_reflns_av_unetI/netI     0.0617
_diffrn_reflns_Laue_measured_fraction_full 0.936
_diffrn_reflns_Laue_measured_fraction_max 0.917
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_number            18610
_diffrn_reflns_point_group_measured_fraction_full 0.936
_diffrn_reflns_point_group_measured_fraction_max 0.917
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         28.278
_diffrn_reflns_theta_min         2.036
_diffrn_ambient_temperature      200
_diffrn_detector                 'image plate (34cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE image plate'
_diffrn_measured_fraction_theta_full 0.936
_diffrn_measured_fraction_theta_max 0.917
_diffrn_measurement_device       'two-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    '0.5mm monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube, 12x0.4mm long-fine focus'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7220
_reflns_number_total             9492
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_data_collection       'STOE X-AREA'
_computing_cell_refinement       'STOE X-AREA, PLATON (A.L.Spek, 2009)'
_computing_data_reduction        'STOE X-RED & LANA, PLATON (A.L.Spek, 2009)'
_computing_structure_solution    'SHELXT-2014/7 (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2015)'
_computing_molecular_graphics    'Diamond 2/3, Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'MS Word, Olex2 (Dolomanov et al., 2009)'
_refine_diff_density_max         0.458
_refine_diff_density_min         -0.584
_refine_diff_density_rms         0.046
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.050
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     526
_refine_ls_number_reflns         9492
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0747
_refine_ls_R_factor_gt           0.0594
_refine_ls_restrained_S_all      1.050
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0954P)²+0.3598P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1686
_refine_ls_wR_factor_ref         0.1809
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Others
 Fixed Sof: S2A(0.8) S2B(0.2) H45A(0.8) H45B(0.8) H45C(0.8) H45D(0.2)
 H45E(0.2) H45F(0.2) H46A(0.8) H46B(0.8) H46C(0.8) H46D(0.2) H46E(0.2)
 H46F(0.2) S1A(0.85) S1B(0.15) H43A(0.85) H43B(0.85) H43C(0.85) H43D(0.15)
 H43E(0.15) H43F(0.15) H44A(0.85) H44B(0.85) H44C(0.85) H44D(0.15) H44E(0.15)
 H44F(0.15)
3.a Me refined with riding coordinates:
 C45(H45A,H45B,H45C), C45(H45D,H45E,H45F), C46(H46A,H46B,H46C), C46(H46D,H46E,
 H46F), C43(H43A,H43B,H43C), C43(H43D,H43E,H43F), C44(H44A,H44B,H44C), C44(H44D,
 H44E,H44F)
3.b Aromatic/amide H refined with riding coordinates:
 C3(H3A), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12), C16(H16), C17(H17),
 C19(H19), C20(H20), C23(H23), C24(H24), C26(H26), C27(H27), C30(H30), C31(H31),
  C33(H33), C34(H34), C37(H37), C38(H38), C40(H40), C41(H41)
3.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C28(H28A,H28B,H28C), C35(H35A,H35B,H35C), C42(H42A,H42B,
 H42C)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
O1 O 0.68131(10) 0.42202(10) 0.20665(5) 0.0329(2) Uani 1 1 d . . . . .
N1 N 0.57546(15) 0.07240(15) 0.27867(8) 0.0418(3) Uani 1 1 d . . . . .
N2 N 0.78724(14) 0.11022(14) 0.21106(7) 0.0402(3) Uani 1 1 d . . . . .
N3 N 0.74814(15) 0.52678(15) 0.31357(7) 0.0418(3) Uani 1 1 d . . . . .
N4 N 0.94411(15) 0.65715(16) 0.26391(8) 0.0440(3) Uani 1 1 d . . . . .
C1 C 0.65763(15) 0.13218(15) 0.22324(8) 0.0342(3) Uani 1 1 d . . . . .
C2 C 0.58090(15) 0.22722(15) 0.17949(8) 0.0357(3) Uani 1 1 d . . . . .
C3 C 0.48819(19) 0.18671(18) 0.14363(10) 0.0456(4) Uani 1 1 d . . . . .
H3A H 0.4698 0.0940 0.1472 0.055 Uiso 1 1 calc R . . . .
C4 C 0.4217(2) 0.27946(19) 0.10260(10) 0.0495(4) Uani 1 1 d . . . . .
H4 H 0.3608 0.2483 0.0782 0.059 Uiso 1 1 calc R . . . .
C5 C 0.44257(18) 0.41599(18) 0.09672(9) 0.0433(4) Uani 1 1 d . . . . .
H5 H 0.3969 0.4782 0.0687 0.052 Uiso 1 1 calc R . . . .
C6 C 0.53243(15) 0.45947(15) 0.13310(8) 0.0345(3) Uani 1 1 d . . . . .
C7 C 0.59848(14) 0.36426(15) 0.17311(8) 0.0323(3) Uani 1 1 d . . . . .
C8 C 0.66875(15) 0.55790(14) 0.18753(8) 0.0330(3) Uani 1 1 d . . . . .
C9 C 0.57934(15) 0.58775(15) 0.14236(8) 0.0338(3) Uani 1 1 d . . . . .
C10 C 0.55656(17) 0.72145(16) 0.11755(9) 0.0408(4) Uani 1 1 d . . . . .
H10 H 0.4950 0.7450 0.0876 0.049 Uiso 1 1 calc R . . . .
C11 C 0.62617(18) 0.81873(17) 0.13784(10) 0.0457(4) Uani 1 1 d . . . . .
H11 H 0.6132 0.9102 0.1207 0.055 Uiso 1 1 calc R . . . .
C12 C 0.71512(18) 0.78617(16) 0.18287(10) 0.0426(4) Uani 1 1 d . . . . .
H12 H 0.7615 0.8559 0.1954 0.051 Uiso 1 1 calc R . . . .
C13 C 0.73742(16) 0.65291(16) 0.20998(8) 0.0365(3) Uani 1 1 d . . . . .
C14 C 0.82093(16) 0.61444(16) 0.26287(8) 0.0372(3) Uani 1 1 d . . . . .
C15 C 0.61481(17) -0.01094(17) 0.33247(8) 0.0410(4) Uani 1 1 d . . . . .
C16 C 0.5263(2) -0.0205(2) 0.39087(11) 0.0640(6) Uani 1 1 d . . . . .
H16 H 0.4449 0.0304 0.3932 0.077 Uiso 1 1 calc R . . . .
C17 C 0.5571(3) -0.1040(3) 0.44532(11) 0.0771(8) Uani 1 1 d . . . . .
H17 H 0.4962 -0.1080 0.4846 0.093 Uiso 1 1 calc R . . . .
C18 C 0.6727(3) -0.1814(3) 0.44465(11) 0.0689(7) Uani 1 1 d . . . . .
C19 C 0.7601(2) -0.1708(2) 0.38660(10) 0.0557(5) Uani 1 1 d . . . . .
H19 H 0.8406 -0.2231 0.3845 0.067 Uiso 1 1 calc R . . . .
C20 C 0.73359(18) -0.08611(18) 0.33143(9) 0.0430(4) Uani 1 1 d . . . . .
H20 H 0.7970 -0.0795 0.2927 0.052 Uiso 1 1 calc R . . . .
C21 C 0.7001(4) -0.2766(4) 0.50456(15) 0.1156(15) Uani 1 1 d . . . . .
H21A H 0.7626 -0.2327 0.5259 0.173 Uiso 1 1 calc GR . . . .
H21B H 0.7431 -0.3571 0.4929 0.173 Uiso 1 1 calc GR . . . .
H21C H 0.6124 -0.3016 0.5335 0.173 Uiso 1 1 calc GR . . . .
C22 C 0.86923(15) 0.17544(16) 0.15281(8) 0.0373(4) Uani 1 1 d . . . . .
C23 C 0.8832(2) 0.1211(2) 0.09872(9) 0.0504(5) Uani 1 1 d . . . . .
H23 H 0.8307 0.0427 0.0991 0.061 Uiso 1 1 calc R . . . .
C24 C 0.9730(2) 0.1791(2) 0.04363(9) 0.0497(4) Uani 1 1 d . . . . .
H24 H 0.9802 0.1402 0.0069 0.060 Uiso 1 1 calc R . . . .
C25 C 1.05249(17) 0.29337(18) 0.04139(8) 0.0418(4) Uani 1 1 d . . . . .
C26 C 1.03942(18) 0.34529(19) 0.09619(10) 0.0473(4) Uani 1 1 d . . . . .
H26 H 1.0934 0.4225 0.0961 0.057 Uiso 1 1 calc R . . . .
C27 C 0.94949(18) 0.28806(18) 0.15164(9) 0.0433(4) Uani 1 1 d . . . . .
H27 H 0.9431 0.3261 0.1886 0.052 Uiso 1 1 calc R . . . .
C28 C 1.1496(2) 0.3570(2) -0.01852(10) 0.0578(5) Uani 1 1 d . . . . .
H28A H 1.2453 0.3521 -0.0102 0.087 Uiso 1 1 calc GR . . . .
H28B H 1.1263 0.4509 -0.0314 0.087 Uiso 1 1 calc GR . . . .
H28C H 1.1402 0.3095 -0.0529 0.087 Uiso 1 1 calc GR . . . .
C29 C 0.79671(18) 0.44506(19) 0.36536(9) 0.0429(4) Uani 1 1 d . . . . .
C30 C 0.7231(2) 0.3256(3) 0.39254(11) 0.0636(6) Uani 1 1 d . . . . .
H30 H 0.6440 0.3032 0.3758 0.076 Uiso 1 1 calc R . . . .
C31 C 0.7638(2) 0.2395(3) 0.44359(14) 0.0833(9) Uani 1 1 d . . . . .
H31 H 0.7132 0.1576 0.4608 0.100 Uiso 1 1 calc R . . . .
C32 C 0.8763(3) 0.2692(3) 0.47042(12) 0.0757(8) Uani 1 1 d . . . . .
C33 C 0.9503(3) 0.3878(3) 0.44237(13) 0.0699(7) Uani 1 1 d . . . . .
H33 H 1.0288 0.4101 0.4595 0.084 Uiso 1 1 calc R . . . .
C34 C 0.9133(2) 0.4750(2) 0.39007(11) 0.0563(5) Uani 1 1 d . . . . .
H34 H 0.9672 0.5543 0.3713 0.068 Uiso 1 1 calc R . . . .
C35 C 0.9180(4) 0.1753(4) 0.52779(18) 0.1203(15) Uani 1 1 d . . . . .
H35A H 0.8475 0.1034 0.5439 0.180 Uiso 1 1 calc GR . . . .
H35B H 0.9257 0.2251 0.5615 0.180 Uiso 1 1 calc GR . . . .
H35C H 1.0075 0.1368 0.5150 0.180 Uiso 1 1 calc GR . . . .
C36 C 1.02527(16) 0.73134(17) 0.20786(9) 0.0404(4) Uani 1 1 d . . . . .
C37 C 1.0695(2) 0.67512(19) 0.15531(10) 0.0480(4) Uani 1 1 d . . . . .
H37 H 1.0393 0.5869 0.1551 0.058 Uiso 1 1 calc R . . . .
C38 C 1.1578(2) 0.7464(2) 0.10272(10) 0.0491(4) Uani 1 1 d . . . . .
H38 H 1.1874 0.7055 0.0672 0.059 Uiso 1 1 calc R . . . .
C39 C 1.20380(17) 0.87574(19) 0.10078(10) 0.0457(4) Uani 1 1 d . . . . .
C40 C 1.1596(2) 0.9308(2) 0.15372(12) 0.0555(5) Uani 1 1 d . . . . .
H40 H 1.1891 1.0194 0.1537 0.067 Uiso 1 1 calc R . . . .
C41 C 1.0733(2) 0.8601(2) 0.20689(11) 0.0527(5) Uani 1 1 d . . . . .
H41 H 1.0467 0.8998 0.2430 0.063 Uiso 1 1 calc R . . . .
C42 C 1.2964(2) 0.9542(2) 0.04274(12) 0.0600(5) Uani 1 1 d . . . . .
H42A H 1.3213 0.8970 0.0115 0.090 Uiso 1 1 calc GR . . . .
H42B H 1.3807 0.9846 0.0555 0.090 Uiso 1 1 calc GR . . . .
H42C H 1.2472 1.0317 0.0236 0.090 Uiso 1 1 calc GR . . . .
S2A S 0.34753(7) 0.56747(9) 0.34543(5) 0.0734(2) Uani 0.8 1 d . . P A 1
S2B S 0.4310(3) 0.6492(4) 0.33454(18) 0.0696(8) Uani 0.2 1 d . . P A 2
O3 O 0.45227(16) 0.4851(2) 0.31688(10) 0.0750(5) Uani 1 1 d . . . . .
C45 C 0.4217(6) 0.6305(5) 0.4026(2) 0.1359(17) Uani 1 1 d . . . . .
H45A H 0.3552 0.6868 0.4233 0.204 Uiso 0.8 1 calc R . P A 1
H45B H 0.4459 0.5560 0.4348 0.204 Uiso 0.8 1 calc R . P A 1
H45C H 0.5056 0.6838 0.3817 0.204 Uiso 0.8 1 calc R . P A 1
H45D H 0.4954 0.5720 0.4165 0.204 Uiso 0.2 1 calc R . P A 2
H45E H 0.4321 0.7172 0.4145 0.204 Uiso 0.2 1 calc R . P A 2
H45F H 0.3313 0.5893 0.4233 0.204 Uiso 0.2 1 calc R . P A 2
C46 C 0.3532(5) 0.7235(5) 0.2865(2) 0.1299(16) Uani 1 1 d . . . . .
H46A H 0.2849 0.7843 0.3025 0.195 Uiso 0.8 1 calc R . P A 1
H46B H 0.4461 0.7653 0.2789 0.195 Uiso 0.8 1 calc R . P A 1
H46C H 0.3316 0.7046 0.2463 0.195 Uiso 0.8 1 calc R . P A 1
H46D H 0.3943 0.7098 0.2439 0.195 Uiso 0.2 1 calc R . P A 2
H46E H 0.2564 0.6912 0.2961 0.195 Uiso 0.2 1 calc R . P A 2
H46F H 0.3572 0.8190 0.2874 0.195 Uiso 0.2 1 calc R . P A 2
S1A S 0.18910(7) 0.20398(9) 0.32506(4) 0.0686(2) Uani 0.85 1 d . . P B 1
S1B S 0.1749(4) 0.1560(5) 0.27497(19) 0.0637(9) Uani 0.15 1 d . . P B 2
C43 C 0.2047(3) 0.3404(3) 0.26057(15) 0.0764(7) Uani 1 1 d . . . . .
H43A H 0.1446 0.4116 0.2723 0.115 Uiso 0.85 1 calc R . P B 1
H43B H 0.3011 0.3737 0.2499 0.115 Uiso 0.85 1 calc R . P B 1
H43C H 0.1769 0.3121 0.2235 0.115 Uiso 0.85 1 calc R . P B 1
H43D H 0.1301 0.3854 0.2400 0.115 Uiso 0.15 1 calc R . P B 2
H43E H 0.2057 0.3678 0.3014 0.115 Uiso 0.15 1 calc R . P B 2
H43F H 0.2938 0.3650 0.2327 0.115 Uiso 0.15 1 calc R . P B 2
C44 C 0.0214(2) 0.1431(3) 0.32180(14) 0.0717(7) Uani 1 1 d . . . . .
H44A H -0.0479 0.2064 0.3346 0.108 Uiso 0.85 1 calc R . P B 1
H44B H 0.0162 0.1331 0.2781 0.108 Uiso 0.85 1 calc R . P B 1
H44C H 0.0030 0.0561 0.3509 0.108 Uiso 0.85 1 calc R . P B 1
H44D H -0.0481 0.1869 0.2973 0.108 Uiso 0.15 1 calc R . P B 2
H44E H -0.0051 0.0485 0.3377 0.108 Uiso 0.15 1 calc R . P B 2
H44F H 0.0268 0.1863 0.3580 0.108 Uiso 0.15 1 calc R . P B 2
H3 H 0.664(2) 0.509(2) 0.3096(10) 0.043(5) Uiso 1 1 d . . . . .
H1 H 0.489(2) 0.096(2) 0.2838(10) 0.047(6) Uiso 1 1 d . . . . .
O2 O 0.28394(19) 0.0972(3) 0.30431(14) 0.1112(9) Uani 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
O1 C7 1.3741(18) . ?
O1 C8 1.3779(17) . ?
N1 C1 1.364(2) . ?
N1 C15 1.405(2) . ?
N1 H1 0.87(2) . ?
N2 C1 1.281(2) . ?
N2 C22 1.422(2) . ?
N3 C14 1.370(2) . ?
N3 C29 1.404(2) . ?
N3 H3 0.86(2) . ?
N4 C14 1.287(2) . ?
N4 C36 1.416(2) . ?
C1 C2 1.502(2) . ?
C2 C3 1.395(2) . ?
C2 C7 1.387(2) . ?
C3 H3A 0.9500 . ?
C3 C4 1.397(2) . ?
C4 H4 0.9500 . ?
C4 C5 1.387(3) . ?
C5 H5 0.9500 . ?
C5 C6 1.395(2) . ?
C6 C7 1.397(2) . ?
C6 C9 1.450(2) . ?
C8 C9 1.401(2) . ?
C8 C13 1.386(2) . ?
C9 C10 1.395(2) . ?
C10 H10 0.9500 . ?
C10 C11 1.383(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.398(3) . ?
C12 H12 0.9500 . ?
C12 C13 1.402(2) . ?
C13 C14 1.498(2) . ?
C15 C16 1.399(3) . ?
C15 C20 1.389(2) . ?
C16 H16 0.9500 . ?
C16 C17 1.385(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.377(4) . ?
C18 C19 1.386(3) . ?
C18 C21 1.518(3) . ?
C19 H19 0.9500 . ?
C19 C20 1.388(2) . ?
C20 H20 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 C23 1.378(3) . ?
C22 C27 1.388(2) . ?
C23 H23 0.9500 . ?
C23 C24 1.390(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.392(3) . ?
C25 C26 1.379(3) . ?
C25 C28 1.510(2) . ?
C26 H26 0.9500 . ?
C26 C27 1.394(2) . ?
C27 H27 0.9500 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 C30 1.392(3) . ?
C29 C34 1.392(3) . ?
C30 H30 0.9500 . ?
C30 C31 1.380(3) . ?
C31 H31 0.9500 . ?
C31 C32 1.384(4) . ?
C32 C33 1.390(4) . ?
C32 C35 1.520(3) . ?
C33 H33 0.9500 . ?
C33 C34 1.390(3) . ?
C34 H34 0.9500 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 C37 1.381(3) . ?
C36 C41 1.392(3) . ?
C37 H37 0.9500 . ?
C37 C38 1.390(3) . ?
C38 H38 0.9500 . ?
C38 C39 1.387(3) . ?
C39 C40 1.381(3) . ?
C39 C42 1.510(3) . ?
C40 H40 0.9500 . ?
C40 C41 1.386(3) . ?
C41 H41 0.9500 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
S2A O3 1.462(2) . ?
S2A C45 1.752(5) . ?
S2A C46 1.828(4) . ?
S2B O3 1.796(4) . ?
S2B C45 1.434(6) . ?
S2B C46 1.473(5) . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C45 H45D 0.9800 . ?
C45 H45E 0.9800 . ?
C45 H45F 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C46 H46D 0.9800 . ?
C46 H46E 0.9800 . ?
C46 H46F 0.9800 . ?
S1A C43 1.753(3) . ?
S1A C44 1.772(2) . ?
S1A O2 1.518(2) . ?
S1B C43 1.862(5) . ?
S1B C44 1.661(5) . ?
S1B O2 1.400(5) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C43 H43D 0.9800 . ?
C43 H43E 0.9800 . ?
C43 H43F 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C44 H44D 0.9800 . ?
C44 H44E 0.9800 . ?
C44 H44F 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
C7 O1 C8 105.50(11) . . ?
C1 N1 C15 128.32(14) . . ?
C1 N1 H1 116.5(14) . . ?
C15 N1 H1 114.7(14) . . ?
C1 N2 C22 120.85(13) . . ?
C14 N3 C29 129.12(14) . . ?
C14 N3 H3 115.0(14) . . ?
C29 N3 H3 114.8(14) . . ?
C14 N4 C36 120.74(16) . . ?
N1 C1 C2 113.04(13) . . ?
N2 C1 N1 122.73(14) . . ?
N2 C1 C2 124.22(14) . . ?
C3 C2 C1 123.85(14) . . ?
C7 C2 C1 120.54(14) . . ?
C7 C2 C3 115.60(14) . . ?
C2 C3 H3A 119.3 . . ?
C2 C3 C4 121.49(16) . . ?
C4 C3 H3A 119.3 . . ?
C3 C4 H4 119.2 . . ?
C5 C4 C3 121.53(16) . . ?
C5 C4 H4 119.2 . . ?
C4 C5 H5 120.9 . . ?
C4 C5 C6 118.23(15) . . ?
C6 C5 H5 120.9 . . ?
C5 C6 C7 118.85(15) . . ?
C5 C6 C9 135.88(14) . . ?
C7 C6 C9 105.27(13) . . ?
O1 C7 C2 123.60(13) . . ?
O1 C7 C6 112.12(13) . . ?
C2 C7 C6 124.27(14) . . ?
O1 C8 C9 111.69(13) . . ?
O1 C8 C13 123.91(14) . . ?
C13 C8 C9 124.40(14) . . ?
C8 C9 C6 105.43(13) . . ?
C10 C9 C6 135.70(15) . . ?
C10 C9 C8 118.86(15) . . ?
C9 C10 H10 120.9 . . ?
C11 C10 C9 118.15(15) . . ?
C11 C10 H10 120.9 . . ?
C10 C11 H11 119.1 . . ?
C10 C11 C12 121.81(15) . . ?
C12 C11 H11 119.1 . . ?
C11 C12 H12 119.3 . . ?
C11 C12 C13 121.46(16) . . ?
C13 C12 H12 119.3 . . ?
C8 C13 C12 115.29(15) . . ?
C8 C13 C14 121.67(14) . . ?
C12 C13 C14 122.90(15) . . ?
N3 C14 C13 111.37(13) . . ?
N4 C14 N3 121.79(16) . . ?
N4 C14 C13 126.82(15) . . ?
C16 C15 N1 117.38(17) . . ?
C20 C15 N1 124.65(16) . . ?
C20 C15 C16 117.96(17) . . ?
C15 C16 H16 119.9 . . ?
C17 C16 C15 120.2(2) . . ?
C17 C16 H16 119.9 . . ?
C16 C17 H17 118.8 . . ?
C18 C17 C16 122.4(2) . . ?
C18 C17 H17 118.8 . . ?
C17 C18 C19 116.9(2) . . ?
C17 C18 C21 121.1(2) . . ?
C19 C18 C21 121.9(2) . . ?
C18 C19 H19 119.0 . . ?
C18 C19 C20 122.1(2) . . ?
C20 C19 H19 119.0 . . ?
C15 C20 H20 119.8 . . ?
C19 C20 C15 120.39(17) . . ?
C19 C20 H20 119.8 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C23 C22 N2 121.35(16) . . ?
C23 C22 C27 118.47(15) . . ?
C27 C22 N2 119.78(17) . . ?
C22 C23 H23 119.5 . . ?
C22 C23 C24 121.02(17) . . ?
C24 C23 H23 119.5 . . ?
C23 C24 H24 119.4 . . ?
C23 C24 C25 121.16(19) . . ?
C25 C24 H24 119.4 . . ?
C24 C25 C28 121.25(19) . . ?
C26 C25 C24 117.23(16) . . ?
C26 C25 C28 121.52(17) . . ?
C25 C26 H26 119.0 . . ?
C25 C26 C27 122.09(17) . . ?
C27 C26 H26 119.0 . . ?
C22 C27 C26 120.01(18) . . ?
C22 C27 H27 120.0 . . ?
C26 C27 H27 120.0 . . ?
C25 C28 H28A 109.5 . . ?
C25 C28 H28B 109.5 . . ?
C25 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C30 C29 N3 116.84(17) . . ?
C34 C29 N3 124.41(17) . . ?
C34 C29 C30 118.75(18) . . ?
C29 C30 H30 119.7 . . ?
C31 C30 C29 120.6(2) . . ?
C31 C30 H30 119.7 . . ?
C30 C31 H31 119.1 . . ?
C30 C31 C32 121.7(2) . . ?
C32 C31 H31 119.1 . . ?
C31 C32 C33 117.2(2) . . ?
C31 C32 C35 121.3(3) . . ?
C33 C32 C35 121.5(3) . . ?
C32 C33 H33 118.9 . . ?
C34 C33 C32 122.2(2) . . ?
C34 C33 H33 118.9 . . ?
C29 C34 H34 120.3 . . ?
C33 C34 C29 119.5(2) . . ?
C33 C34 H34 120.3 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C37 C36 N4 121.62(16) . . ?
C37 C36 C41 118.11(17) . . ?
C41 C36 N4 120.01(18) . . ?
C36 C37 H37 119.7 . . ?
C36 C37 C38 120.65(17) . . ?
C38 C37 H37 119.7 . . ?
C37 C38 H38 119.2 . . ?
C39 C38 C37 121.62(19) . . ?
C39 C38 H38 119.2 . . ?
C38 C39 C42 121.4(2) . . ?
C40 C39 C38 117.27(17) . . ?
C40 C39 C42 121.33(18) . . ?
C39 C40 H40 119.1 . . ?
C39 C40 C41 121.72(18) . . ?
C41 C40 H40 119.1 . . ?
C36 C41 H41 119.7 . . ?
C40 C41 C36 120.6(2) . . ?
C40 C41 H41 119.7 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
O3 S2A C45 106.2(2) . . ?
O3 S2A C46 104.90(16) . . ?
C45 S2A C46 97.5(2) . . ?
C45 S2B O3 105.3(3) . . ?
C45 S2B C46 135.5(4) . . ?
C46 S2B O3 106.0(3) . . ?
S2A C45 H45A 109.5 . . ?
S2A C45 H45B 109.5 . . ?
S2A C45 H45C 109.5 . . ?
S2B C45 H45D 109.5 . . ?
S2B C45 H45E 109.5 . . ?
S2B C45 H45F 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
H45D C45 H45E 109.5 . . ?
H45D C45 H45F 109.5 . . ?
H45E C45 H45F 109.5 . . ?
S2A C46 H46A 109.5 . . ?
S2A C46 H46B 109.5 . . ?
S2A C46 H46C 109.5 . . ?
S2B C46 H46D 109.5 . . ?
S2B C46 H46E 109.5 . . ?
S2B C46 H46F 109.5 . . ?
H46A C46 H46B 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
H46D C46 H46E 109.5 . . ?
H46D C46 H46F 109.5 . . ?
H46E C46 H46F 109.5 . . ?
C43 S1A C44 99.45(13) . . ?
O2 S1A C43 107.21(15) . . ?
O2 S1A C44 103.54(14) . . ?
C44 S1B C43 99.3(3) . . ?
O2 S1B C43 107.0(3) . . ?
O2 S1B C44 115.3(3) . . ?
S1A C43 H43A 109.5 . . ?
S1A C43 H43B 109.5 . . ?
S1A C43 H43C 109.5 . . ?
S1B C43 H43D 109.5 . . ?
S1B C43 H43E 109.5 . . ?
S1B C43 H43F 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
H43D C43 H43E 109.5 . . ?
H43D C43 H43F 109.5 . . ?
H43E C43 H43F 109.5 . . ?
S1A C44 H44A 109.5 . . ?
S1A C44 H44B 109.5 . . ?
S1A C44 H44C 109.5 . . ?
S1B C44 H44D 109.5 . . ?
S1B C44 H44E 109.5 . . ?
S1B C44 H44F 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
H44D C44 H44E 109.5 . . ?
H44D C44 H44F 109.5 . . ?
H44E C44 H44F 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
O1 C8 C9 C6 0.27(17) . . . . ?
O1 C8 C9 C10 -179.30(14) . . . . ?
O1 C8 C13 C12 177.65(15) . . . . ?
O1 C8 C13 C14 -6.6(2) . . . . ?
N1 C1 C2 C3 -74.4(2) . . . . ?
N1 C1 C2 C7 104.91(18) . . . . ?
N1 C15 C16 C17 178.1(2) . . . . ?
N1 C15 C20 C19 -176.74(18) . . . . ?
N2 C1 C2 C3 106.8(2) . . . . ?
N2 C1 C2 C7 -73.9(2) . . . . ?
N2 C22 C23 C24 -174.30(17) . . . . ?
N2 C22 C27 C26 174.25(15) . . . . ?
N3 C29 C30 C31 180.0(2) . . . . ?
N3 C29 C34 C33 178.7(2) . . . . ?
N4 C36 C37 C38 -175.04(16) . . . . ?
N4 C36 C41 C40 176.15(18) . . . . ?
C1 N1 C15 C16 157.0(2) . . . . ?
C1 N1 C15 C20 -24.3(3) . . . . ?
C1 N2 C22 C23 -88.8(2) . . . . ?
C1 N2 C22 C27 98.6(2) . . . . ?
C1 C2 C3 C4 -178.64(18) . . . . ?
C1 C2 C7 O1 -2.0(2) . . . . ?
C1 C2 C7 C6 179.32(15) . . . . ?
C2 C3 C4 C5 -1.4(3) . . . . ?
C3 C2 C7 O1 177.35(15) . . . . ?
C3 C2 C7 C6 -1.3(2) . . . . ?
C3 C4 C5 C6 0.0(3) . . . . ?
C4 C5 C6 C7 0.7(3) . . . . ?
C4 C5 C6 C9 -178.23(19) . . . . ?
C5 C6 C7 O1 -178.84(15) . . . . ?
C5 C6 C7 C2 -0.1(3) . . . . ?
C5 C6 C9 C8 178.7(2) . . . . ?
C5 C6 C9 C10 -1.9(3) . . . . ?
C6 C9 C10 C11 -178.02(18) . . . . ?
C7 O1 C8 C9 -0.02(17) . . . . ?
C7 O1 C8 C13 -179.46(15) . . . . ?
C7 C2 C3 C4 2.0(3) . . . . ?
C7 C6 C9 C8 -0.41(17) . . . . ?
C7 C6 C9 C10 179.06(19) . . . . ?
C8 O1 C7 C2 -179.04(15) . . . . ?
C8 O1 C7 C6 -0.27(17) . . . . ?
C8 C9 C10 C11 1.4(3) . . . . ?
C8 C13 C14 N3 -48.6(2) . . . . ?
C8 C13 C14 N4 132.87(19) . . . . ?
C9 C6 C7 O1 0.43(17) . . . . ?
C9 C6 C7 C2 179.20(15) . . . . ?
C9 C8 C13 C12 -1.7(2) . . . . ?
C9 C8 C13 C14 174.06(15) . . . . ?
C9 C10 C11 C12 -1.3(3) . . . . ?
C10 C11 C12 C13 -0.4(3) . . . . ?
C11 C12 C13 C8 1.8(3) . . . . ?
C11 C12 C13 C14 -173.90(17) . . . . ?
C12 C13 C14 N3 126.82(18) . . . . ?
C12 C13 C14 N4 -51.7(3) . . . . ?
C13 C8 C9 C6 179.71(15) . . . . ?
C13 C8 C9 C10 0.1(2) . . . . ?
C14 N3 C29 C30 -150.5(2) . . . . ?
C14 N3 C29 C34 28.5(3) . . . . ?
C14 N4 C36 C37 -65.0(2) . . . . ?
C14 N4 C36 C41 121.0(2) . . . . ?
C15 N1 C1 N2 5.6(3) . . . . ?
C15 N1 C1 C2 -173.24(17) . . . . ?
C15 C16 C17 C18 -0.9(5) . . . . ?
C16 C15 C20 C19 2.0(3) . . . . ?
C16 C17 C18 C19 1.1(5) . . . . ?
C16 C17 C18 C21 -177.2(3) . . . . ?
C17 C18 C19 C20 0.2(4) . . . . ?
C18 C19 C20 C15 -1.7(4) . . . . ?
C20 C15 C16 C17 -0.7(4) . . . . ?
C21 C18 C19 C20 178.5(3) . . . . ?
C22 N2 C1 N1 -179.58(16) . . . . ?
C22 N2 C1 C2 -0.9(3) . . . . ?
C22 C23 C24 C25 0.5(3) . . . . ?
C23 C22 C27 C26 1.4(3) . . . . ?
C23 C24 C25 C26 0.7(3) . . . . ?
C23 C24 C25 C28 -179.70(18) . . . . ?
C24 C25 C26 C27 -0.8(3) . . . . ?
C25 C26 C27 C22 -0.2(3) . . . . ?
C27 C22 C23 C24 -1.5(3) . . . . ?
C28 C25 C26 C27 179.54(17) . . . . ?
C29 N3 C14 N4 -16.9(3) . . . . ?
C29 N3 C14 C13 164.49(17) . . . . ?
C29 C30 C31 C32 1.4(4) . . . . ?
C30 C29 C34 C33 -2.3(3) . . . . ?
C30 C31 C32 C33 -2.2(5) . . . . ?
C30 C31 C32 C35 178.3(3) . . . . ?
C31 C32 C33 C34 0.8(4) . . . . ?
C32 C33 C34 C29 1.5(4) . . . . ?
C34 C29 C30 C31 0.9(4) . . . . ?
C35 C32 C33 C34 -179.8(3) . . . . ?
C36 N4 C14 N3 170.44(16) . . . . ?
C36 N4 C14 C13 -11.2(3) . . . . ?
C36 C37 C38 C39 -0.4(3) . . . . ?
C37 C36 C41 C40 2.0(3) . . . . ?
C37 C38 C39 C40 0.7(3) . . . . ?
C37 C38 C39 C42 -178.22(18) . . . . ?
C38 C39 C40 C41 0.3(3) . . . . ?
C39 C40 C41 C36 -1.7(3) . . . . ?
C41 C36 C37 C38 -1.0(3) . . . . ?
C42 C39 C40 C41 179.25(19) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# 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_iPrLPhenH2
_database_code_depnum_ccdc_archive 'CCDC 1515857'
_audit_update_record             
;
2016-11-09 deposited with the CCDC.
2016-12-19 downloaded from the CCDC.
;
_audit_creation_date             2016-07-20
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
#==============================================================================
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C28 H38 N4'
_chemical_formula_sum            'C28 H38 N4'
_chemical_formula_weight         430.62
_chemical_melting_point          ?
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'

_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.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/n 1'
_space_group_name_Hall           '-P 2yn'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   17.381(3)
_cell_length_b                   8.9219(8)
_cell_length_c                   18.170(3)
_cell_angle_alpha                90
_cell_angle_beta                 114.373(11)
_cell_angle_gamma                90
_cell_volume                     2566.5(6)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    11162
_cell_measurement_temperature    150
_cell_measurement_theta_max      29.40
_cell_measurement_theta_min      2.12
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.066
_exptl_absorpt_correction_T_max  0.9911
_exptl_absorpt_correction_T_min  0.9716
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-RED & X-SHAPE'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.114
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             936
_exptl_crystal_size_max          0.368
_exptl_crystal_size_mid          0.307
_exptl_crystal_size_min          0.207
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0779
_diffrn_reflns_av_unetI/netI     0.0771
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.978
_diffrn_reflns_limit_h_max       21
_diffrn_reflns_limit_h_min       -21
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_k_min       -9
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_number            16536
_diffrn_reflns_point_group_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.978
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.218
_diffrn_reflns_theta_min         2.115
_diffrn_ambient_temperature      150.0
_diffrn_detector                 'image plate (34cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE image plate'
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.978
_diffrn_measurement_device       'two-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    '0.5mm monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube, 12x0.4mm long-fine focus'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                3164
_reflns_number_total             5042
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'STOE X-AREA, PLATON (A.L.Spek, 2009)'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED & LANA, PLATON (A.L.Spek, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         0.268
_refine_diff_density_min         -0.349
_refine_diff_density_rms         0.068
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.906
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     305
_refine_ls_number_reflns         5042
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0898
_refine_ls_R_factor_gt           0.0566
_refine_ls_restrained_S_all      0.906
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0915P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1343
_refine_ls_wR_factor_ref         0.1476
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C17(H17), C20(H20), C23(H23), C26(H26)
2.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C13(H13), C12(H12), C9(H9), C8(H8), C5(H5), C4(H4a), C3(H3)
2.c Idealised Me refined as rotating group:
 C19(H19a,H19b,H19c), C18(H18a,H18b,H18c), C21(H21a,H21b,H21c), C22(H22a,H22b,
 H22c), C25(H25a,H25b,H25c), C24(H24a,H24b,H24c), C27(H27a,H27b,H27c), C28(H28a,
 H28b,H28c)
;
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
N2 N 0.46139(10) 1.04985(19) 0.15147(9) 0.0311(4) Uani 1 1 d . . . . .
N1 N 0.41647(11) 0.8060(2) 0.12197(10) 0.0326(4) Uani 1 1 d . . . . .
H1 H 0.4221(13) 0.723(3) 0.1451(13) 0.028(6) Uiso 1 1 d . . . . .
N4 N 0.61754(10) 0.8093(2) 0.23956(10) 0.0276(4) Uani 1 1 d . . . . .
H4 H 0.6153(14) 0.893(3) 0.2162(13) 0.034(6) Uiso 1 1 d . . . . .
N3 N 0.54860(9) 0.67036(18) 0.30025(9) 0.0269(4) Uani 1 1 d . . . . .
C2 C 0.39274(11) 0.9223(2) 0.23073(11) 0.0301(4) Uani 1 1 d . . . . .
C7 C 0.43127(11) 0.9801(2) 0.31103(11) 0.0270(4) Uani 1 1 d . . . . .
C11 C 0.52207(11) 1.0109(2) 0.35560(10) 0.0248(4) Uani 1 1 d . . . . .
C15 C 0.58745(11) 0.9361(2) 0.34195(10) 0.0250(4) Uani 1 1 d . . . . .
C14 C 0.67136(12) 0.9795(2) 0.38653(11) 0.0314(4) Uani 1 1 d . . . . .
H14 H 0.7148 0.9313 0.3765 0.038 Uiso 1 1 calc R . . . .
C13 C 0.69305(12) 1.0908(2) 0.44512(12) 0.0345(5) Uani 1 1 d . . . . .
H13 H 0.7503 1.1211 0.4728 0.041 Uiso 1 1 calc R . . . .
C12 C 0.63194(13) 1.1563(2) 0.46264(11) 0.0325(5) Uani 1 1 d . . . . .
H12 H 0.6469 1.2305 0.5037 0.039 Uiso 1 1 calc R . . . .
C10 C 0.54596(12) 1.1148(2) 0.42006(11) 0.0288(4) Uani 1 1 d . . . . .
C9 C 0.48556(13) 1.1706(2) 0.44748(12) 0.0344(5) Uani 1 1 d . . . . .
H9 H 0.5012 1.2479 0.4869 0.041 Uiso 1 1 calc R . . . .
C8 C 0.40673(14) 1.1148(2) 0.41818(13) 0.0370(5) Uani 1 1 d . . . . .
H8 H 0.3701 1.1406 0.4431 0.044 Uiso 1 1 calc R . . . .
C6 C 0.37745(12) 1.0164(2) 0.34948(12) 0.0330(5) Uani 1 1 d . . . . .
C5 C 0.29295(13) 0.9648(3) 0.31685(15) 0.0425(5) Uani 1 1 d . . . . .
H5 H 0.2584 0.9833 0.3449 0.051 Uiso 1 1 calc R . . . .
C4 C 0.26071(13) 0.8886(3) 0.24538(15) 0.0460(6) Uani 1 1 d . . . . .
H4A H 0.2058 0.8458 0.2262 0.055 Uiso 1 1 calc R . . . .
C3 C 0.30899(12) 0.8745(2) 0.20100(14) 0.0380(5) Uani 1 1 d . . . . .
H3 H 0.2842 0.8307 0.1487 0.046 Uiso 1 1 calc R . . . .
C1 C 0.43006(11) 0.9323(2) 0.16945(11) 0.0279(4) Uani 1 1 d . . . . .
C16 C 0.57833(10) 0.7978(2) 0.29136(10) 0.0243(4) Uani 1 1 d . . . . .
C17 C 0.42599(13) 0.8074(2) 0.04573(11) 0.0363(5) Uani 1 1 d . . . . .
H17 H 0.4817 0.8534 0.0550 0.044 Uiso 1 1 calc R . . . .
C19 C 0.42410(15) 0.6476(3) 0.01661(13) 0.0455(6) Uani 1 1 d . . . . .
H19A H 0.4705 0.5906 0.0571 0.068 Uiso 1 1 calc GR . . . .
H19B H 0.4305 0.6479 -0.0345 0.068 Uiso 1 1 calc GR . . . .
H19C H 0.3701 0.6010 0.0084 0.068 Uiso 1 1 calc GR . . . .
C18 C 0.35573(17) 0.8991(3) -0.01766(13) 0.0533(7) Uani 1 1 d . . . . .
H18A H 0.3012 0.8510 -0.0296 0.080 Uiso 1 1 calc GR . . . .
H18B H 0.3653 0.9046 -0.0671 0.080 Uiso 1 1 calc GR . . . .
H18C H 0.3556 1.0005 0.0030 0.080 Uiso 1 1 calc GR . . . .
C20 C 0.46023(12) 1.1971(2) 0.18622(12) 0.0321(5) Uani 1 1 d . . . . .
H20 H 0.4460 1.1859 0.2339 0.038 Uiso 1 1 calc R . . . .
C21 C 0.39281(16) 1.2913(3) 0.12150(14) 0.0478(6) Uani 1 1 d . . . . .
H21A H 0.4038 1.2934 0.0728 0.072 Uiso 1 1 calc GR . . . .
H21B H 0.3943 1.3937 0.1416 0.072 Uiso 1 1 calc GR . . . .
H21C H 0.3370 1.2473 0.1086 0.072 Uiso 1 1 calc GR . . . .
C22 C 0.54707(14) 1.2697(3) 0.21252(14) 0.0421(5) Uani 1 1 d . . . . .
H22A H 0.5892 1.2090 0.2551 0.063 Uiso 1 1 calc GR . . . .
H22B H 0.5457 1.3707 0.2332 0.063 Uiso 1 1 calc GR . . . .
H22C H 0.5620 1.2760 0.1661 0.063 Uiso 1 1 calc GR . . . .
C23 C 0.52476(12) 0.6440(2) 0.36752(12) 0.0309(4) Uani 1 1 d . . . . .
H23 H 0.5143 0.7421 0.3884 0.037 Uiso 1 1 calc R . . . .
C25 C 0.59727(14) 0.5629(3) 0.43427(13) 0.0435(5) Uani 1 1 d . . . . .
H25A H 0.6121 0.4728 0.4121 0.065 Uiso 1 1 calc GR . . . .
H25B H 0.5800 0.5342 0.4773 0.065 Uiso 1 1 calc GR . . . .
H25C H 0.6464 0.6294 0.4564 0.065 Uiso 1 1 calc GR . . . .
C24 C 0.44450(14) 0.5501(3) 0.33754(14) 0.0444(6) Uani 1 1 d . . . . .
H24A H 0.3992 0.6037 0.2940 0.067 Uiso 1 1 calc GR . . . .
H24B H 0.4279 0.5321 0.3822 0.067 Uiso 1 1 calc GR . . . .
H24C H 0.4548 0.4540 0.3171 0.067 Uiso 1 1 calc GR . . . .
C26 C 0.63219(11) 0.6790(2) 0.19872(11) 0.0287(4) Uani 1 1 d . . . . .
H26 H 0.5790 0.6188 0.1751 0.034 Uiso 1 1 calc R . . . .
C27 C 0.70226(13) 0.5811(3) 0.25875(13) 0.0387(5) Uani 1 1 d . . . . .
H27A H 0.7552 0.6380 0.2809 0.058 Uiso 1 1 calc GR . . . .
H27B H 0.7096 0.4916 0.2311 0.058 Uiso 1 1 calc GR . . . .
H27C H 0.6869 0.5510 0.3028 0.058 Uiso 1 1 calc GR . . . .
C28 C 0.65566(13) 0.7292(3) 0.13098(12) 0.0375(5) Uani 1 1 d . . . . .
H28A H 0.6115 0.7955 0.0943 0.056 Uiso 1 1 calc GR . . . .
H28B H 0.6611 0.6414 0.1011 0.056 Uiso 1 1 calc GR . . . .
H28C H 0.7095 0.7832 0.1537 0.056 Uiso 1 1 calc GR . . . .


_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
N2 C1 1.284(3) . ?
N2 C20 1.461(3) . ?
N1 H1 0.84(2) . ?
N1 C1 1.379(3) . ?
N1 C17 1.461(3) . ?
N4 H4 0.85(3) . ?
N4 C16 1.375(2) . ?
N4 C26 1.457(3) . ?
N3 C16 1.286(2) . ?
N3 C23 1.463(2) . ?
C2 C7 1.427(3) . ?
C2 C3 1.394(3) . ?
C2 C1 1.505(3) . ?
C7 C11 1.472(2) . ?
C7 C6 1.417(3) . ?
C11 C15 1.425(3) . ?
C11 C10 1.415(3) . ?
C15 C14 1.399(2) . ?
C15 C16 1.507(3) . ?
C14 H14 0.9500 . ?
C14 C13 1.390(3) . ?
C13 H13 0.9500 . ?
C13 C12 1.360(3) . ?
C12 H12 0.9500 . ?
C12 C10 1.419(3) . ?
C10 C9 1.425(3) . ?
C9 H9 0.9500 . ?
C9 C8 1.344(3) . ?
C8 H8 0.9500 . ?
C8 C6 1.436(3) . ?
C6 C5 1.415(3) . ?
C5 H5 0.9500 . ?
C5 C4 1.364(4) . ?
C4 H4A 0.9500 . ?
C4 C3 1.389(3) . ?
C3 H3 0.9500 . ?
C17 H17 1.0000 . ?
C17 C19 1.517(3) . ?
C17 C18 1.525(3) . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C20 H20 1.0000 . ?
C20 C21 1.525(3) . ?
C20 C22 1.527(3) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23 1.0000 . ?
C23 C25 1.524(3) . ?
C23 C24 1.522(3) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C26 H26 1.0000 . ?
C26 C27 1.530(3) . ?
C26 C28 1.515(3) . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 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
C1 N2 C20 122.75(17) . . ?
C1 N1 H1 117.1(14) . . ?
C1 N1 C17 121.93(18) . . ?
C17 N1 H1 116.6(15) . . ?
C16 N4 H4 118.3(16) . . ?
C16 N4 C26 121.93(17) . . ?
C26 N4 H4 115.2(15) . . ?
C16 N3 C23 120.95(16) . . ?
C7 C2 C1 124.85(16) . . ?
C3 C2 C7 118.77(19) . . ?
C3 C2 C1 115.55(17) . . ?
C2 C7 C11 125.04(18) . . ?
C6 C7 C2 117.38(17) . . ?
C6 C7 C11 117.52(17) . . ?
C15 C11 C7 124.59(17) . . ?
C10 C11 C7 117.35(17) . . ?
C10 C11 C15 117.92(16) . . ?
C11 C15 C16 126.78(15) . . ?
C14 C15 C11 119.02(17) . . ?
C14 C15 C16 113.68(16) . . ?
C15 C14 H14 119.0 . . ?
C13 C14 C15 121.99(19) . . ?
C13 C14 H14 119.0 . . ?
C14 C13 H13 120.2 . . ?
C12 C13 C14 119.68(18) . . ?
C12 C13 H13 120.2 . . ?
C13 C12 H12 119.7 . . ?
C13 C12 C10 120.57(18) . . ?
C10 C12 H12 119.7 . . ?
C11 C10 C12 120.36(18) . . ?
C11 C10 C9 120.75(18) . . ?
C12 C10 C9 118.71(18) . . ?
C10 C9 H9 119.7 . . ?
C8 C9 C10 120.67(19) . . ?
C8 C9 H9 119.7 . . ?
C9 C8 H8 119.7 . . ?
C9 C8 C6 120.5(2) . . ?
C6 C8 H8 119.7 . . ?
C7 C6 C8 119.95(18) . . ?
C5 C6 C7 120.1(2) . . ?
C5 C6 C8 119.8(2) . . ?
C6 C5 H5 119.7 . . ?
C4 C5 C6 120.6(2) . . ?
C4 C5 H5 119.7 . . ?
C5 C4 H4A 120.4 . . ?
C5 C4 C3 119.3(2) . . ?
C3 C4 H4A 120.4 . . ?
C2 C3 H3 119.0 . . ?
C4 C3 C2 122.1(2) . . ?
C4 C3 H3 119.0 . . ?
N2 C1 N1 119.28(18) . . ?
N2 C1 C2 126.44(18) . . ?
N1 C1 C2 113.56(17) . . ?
N4 C16 C15 113.51(16) . . ?
N3 C16 N4 119.38(17) . . ?
N3 C16 C15 126.40(17) . . ?
N1 C17 H17 109.0 . . ?
N1 C17 C19 109.15(18) . . ?
N1 C17 C18 110.60(19) . . ?
C19 C17 H17 109.0 . . ?
C19 C17 C18 110.20(17) . . ?
C18 C17 H17 109.0 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18B 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
N2 C20 H20 109.7 . . ?
N2 C20 C21 107.79(16) . . ?
N2 C20 C22 109.18(17) . . ?
C21 C20 H20 109.7 . . ?
C21 C20 C22 110.68(19) . . ?
C22 C20 H20 109.7 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C20 C22 H22A 109.5 . . ?
C20 C22 H22B 109.5 . . ?
C20 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
N3 C23 H23 109.5 . . ?
N3 C23 C25 108.37(16) . . ?
N3 C23 C24 108.86(17) . . ?
C25 C23 H23 109.5 . . ?
C24 C23 H23 109.5 . . ?
C24 C23 C25 111.00(18) . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N4 C26 H26 108.8 . . ?
N4 C26 C27 110.34(16) . . ?
N4 C26 C28 109.87(17) . . ?
C27 C26 H26 108.8 . . ?
C28 C26 H26 108.8 . . ?
C28 C26 C27 110.24(16) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 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
C2 C7 C11 C15 -26.9(3) . . . . ?
C2 C7 C11 C10 157.64(18) . . . . ?
C2 C7 C6 C8 -161.13(18) . . . . ?
C2 C7 C6 C5 14.3(3) . . . . ?
C7 C2 C3 C4 3.5(3) . . . . ?
C7 C2 C1 N2 -47.8(3) . . . . ?
C7 C2 C1 N1 142.05(18) . . . . ?
C7 C11 C15 C14 177.78(17) . . . . ?
C7 C11 C15 C16 -11.0(3) . . . . ?
C7 C11 C10 C12 -176.38(16) . . . . ?
C7 C11 C10 C9 8.6(3) . . . . ?
C7 C6 C5 C4 -4.5(3) . . . . ?
C11 C7 C6 C8 16.3(3) . . . . ?
C11 C7 C6 C5 -168.30(18) . . . . ?
C11 C15 C14 C13 1.6(3) . . . . ?
C11 C15 C16 N4 133.03(18) . . . . ?
C11 C15 C16 N3 -56.7(3) . . . . ?
C11 C10 C9 C8 6.6(3) . . . . ?
C15 C11 C10 C12 7.8(3) . . . . ?
C15 C11 C10 C9 -167.23(17) . . . . ?
C15 C14 C13 C12 2.8(3) . . . . ?
C14 C15 C16 N4 -55.4(2) . . . . ?
C14 C15 C16 N3 114.9(2) . . . . ?
C14 C13 C12 C10 -1.8(3) . . . . ?
C13 C12 C10 C11 -3.6(3) . . . . ?
C13 C12 C10 C9 171.52(19) . . . . ?
C12 C10 C9 C8 -168.55(18) . . . . ?
C10 C11 C15 C14 -6.8(3) . . . . ?
C10 C11 C15 C16 164.45(17) . . . . ?
C10 C9 C8 C6 -10.4(3) . . . . ?
C9 C8 C6 C7 -1.3(3) . . . . ?
C9 C8 C6 C5 -176.8(2) . . . . ?
C8 C6 C5 C4 170.9(2) . . . . ?
C6 C7 C11 C15 155.97(18) . . . . ?
C6 C7 C11 C10 -19.5(2) . . . . ?
C6 C5 C4 C3 -6.1(3) . . . . ?
C5 C4 C3 C2 6.6(3) . . . . ?
C3 C2 C7 C11 169.12(18) . . . . ?
C3 C2 C7 C6 -13.7(3) . . . . ?
C3 C2 C1 N2 121.6(2) . . . . ?
C3 C2 C1 N1 -48.6(2) . . . . ?
C1 N2 C20 C21 -105.2(2) . . . . ?
C1 N2 C20 C22 134.56(19) . . . . ?
C1 N1 C17 C19 168.82(17) . . . . ?
C1 N1 C17 C18 -69.8(2) . . . . ?
C1 C2 C7 C11 -21.8(3) . . . . ?
C1 C2 C7 C6 155.35(18) . . . . ?
C1 C2 C3 C4 -166.5(2) . . . . ?
C16 N4 C26 C27 -72.4(2) . . . . ?
C16 N4 C26 C28 165.88(16) . . . . ?
C16 N3 C23 C25 -98.1(2) . . . . ?
C16 N3 C23 C24 141.09(18) . . . . ?
C16 C15 C14 C13 -170.73(18) . . . . ?
C17 N1 C1 N2 -8.3(3) . . . . ?
C17 N1 C1 C2 162.63(16) . . . . ?
C20 N2 C1 N1 165.74(16) . . . . ?
C20 N2 C1 C2 -3.9(3) . . . . ?
C23 N3 C16 N4 165.43(16) . . . . ?
C23 N3 C16 C15 -4.3(3) . . . . ?
C26 N4 C16 N3 -4.7(2) . . . . ?
C26 N4 C16 C15 166.33(15) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'


#END========================================================================

####################################################################### 
# 
# 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_3
_database_code_depnum_ccdc_archive 'CCDC 1515855'
_audit_update_record             
;
2016-11-09 deposited with the CCDC.
2016-12-19 downloaded from the CCDC.
;
_audit_creation_date             2016-07-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
#==============================================================================
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C104 H120 N10 O4 Si4 Sm2, 3(C4 H8 O)'
_chemical_formula_sum            'C116 H144 N10 O7 Si4 Sm2'
_chemical_formula_weight         2203.46
_chemical_melting_point          ?
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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Sm Sm -0.1638 3.4418 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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.
;
_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   16.7981(17)
_cell_length_b                   18.7804(19)
_cell_length_c                   19.323(2)
_cell_angle_alpha                82.107(9)
_cell_angle_beta                 81.378(9)
_cell_angle_gamma                68.045(8)
_cell_volume                     5567.9(11)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    19780
_cell_measurement_temperature    150
_cell_measurement_theta_max      26.02
_cell_measurement_theta_min      1.31
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.145
_exptl_absorpt_correction_T_max  0.8470
_exptl_absorpt_correction_T_min  0.6418
_exptl_absorpt_correction_type   integration
_exptl_absorpt_process_details   'STOE X-RED & X-SHAPE'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            yellow
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.314
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2292
_exptl_crystal_size_max          0.535
_exptl_crystal_size_mid          0.359
_exptl_crystal_size_min          0.159
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0661
_diffrn_reflns_av_unetI/netI     0.1240
_diffrn_reflns_Laue_measured_fraction_full 0.984
_diffrn_reflns_Laue_measured_fraction_max 0.977
_diffrn_reflns_limit_h_max       20
_diffrn_reflns_limit_h_min       -20
_diffrn_reflns_limit_k_max       23
_diffrn_reflns_limit_k_min       -23
_diffrn_reflns_limit_l_max       22
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            37109
_diffrn_reflns_point_group_measured_fraction_full 0.984
_diffrn_reflns_point_group_measured_fraction_max 0.977
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         26.132
_diffrn_reflns_theta_min         1.315
_diffrn_ambient_temperature      150.0
_diffrn_detector                 'image plate (34cm diameter)'
_diffrn_detector_area_resol_mean 6.67
_diffrn_detector_type            'STOE image plate'
_diffrn_measured_fraction_theta_full 0.984
_diffrn_measured_fraction_theta_max 0.977
_diffrn_measurement_device       'two-circle goniometer'
_diffrn_measurement_device_type  'STOE IPDS 2'
_diffrn_measurement_method       'ω scans'
_diffrn_radiation_collimation    '0.5mm monocapillary'
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube, 12x0.4mm long-fine focus'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11795
_reflns_number_total             21650
_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.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'STOE X-AREA, PLATON (A.L.Spek, 2009)'
_computing_data_collection       'STOE X-AREA'
_computing_data_reduction        'STOE X-RED & LANA, PLATON (A.L.Spek, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'SIR2004 (Burla et al., 2007)'
_refine_diff_density_max         1.801
_refine_diff_density_min         -1.002
_refine_diff_density_rms         0.120
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.841
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1169
_refine_ls_number_reflns         21650
_refine_ls_number_restraints     148
_refine_ls_R_factor_all          0.1025
_refine_ls_R_factor_gt           0.0558
_refine_ls_restrained_S_all      0.839
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0766P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1305
_refine_ls_wR_factor_ref         0.1429
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All C(H,H,H,H,H,H) groups
2. Restrained distances
 Si4A-C96A
 1.9 with sigma of 0.002
 Si4B-C96B
 1.9 with sigma of 0.002
 C115-C116
 1.53 with sigma of 0.002
 C111-C112
 1.53 with sigma of 0.002
3. Uiso/Uaniso restraints and constraints
C27A \\sim C27B: within 1.7A with sigma of 0.004 and sigma for terminal atoms
of 0.008
O4 \\sim C1C \\sim C1D \\sim C104 \\sim C105: within 1.7A with sigma of 0.008
and sigma for terminal atoms of 0.016
C1A \\sim C1B \\sim C102 \\sim C103: within 1.7A with sigma of 0.008 and sigma
for terminal atoms of 0.016
Uanis(C96A) = Uanis(C97A)
Uanis(C97B) = Uanis(C96B)
4. Rigid body (RIGU) restrains
 C22A, C23A, C24A, C25A, C26A, C27A, C28A
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C22B, C23B, C24B, C25B, C26B, C27B, C28B
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
5. Others
 Fixed Sof: Si4A(0.4) Si4B(0.6) H95d(0.6) H95e(0.6) H95f(0.6) H95a(0.4)
 H95b(0.4) H95c(0.4) C1A(0.7) H1Aa(0.7) H1Ab(0.7) C1B(0.7) H1Ba(0.7) H1Bb(0.7)
 C22A(0.7) C23A(0.7) H23A(0.7) C24A(0.7) H24A(0.7) C25A(0.7) C26A(0.7)
 H26A(0.7) C27A(0.7) H27A(0.7) C28A(0.7) H28a(0.7) H28b(0.7) H28c(0.7)
 C96A(0.4) H96a(0.4) H96b(0.4) H96c(0.4) C97A(0.4) H97a(0.4) H97b(0.4)
 H97c(0.4) C102(0.7) H10e(0.7) H10f(0.7) C103(0.7) H10g(0.7) H10h(0.7) C1C(0.3)
 H1Ca(0.3) H1Cb(0.3) C1D(0.3) H1Da(0.3) H1Db(0.3) C25B(0.3) C26B(0.3) H26B(0.3)
 C27B(0.3) H27B(0.3) C22B(0.3) C23B(0.3) H23B(0.3) C24B(0.3) H24B(0.3)
 C28B(0.3) H28d(0.3) H28e(0.3) H28f(0.3) C96B(0.6) H96d(0.6) H96e(0.6)
 H96f(0.6) C97B(0.6) H97d(0.6) H97e(0.6) H97f(0.6) C104(0.3) H10i(0.3)
 H10j(0.3) C105(0.3) H10k(0.3) H10l(0.3)
6.a Secondary CH2 refined with riding coordinates:
 C98(H98a,H98b), C99(H99a,H99b), C100(H10a,H10b), C101(H10c,H10d), C1A(H1Aa,
 H1Ab), C1B(H1Ba,H1Bb), C102(H10e,H10f), C103(H10g,H10h), C1C(H1Ca,H1Cb),
 C1D(H1Da,H1Db), C104(H10i,H10j), C105(H10k,H10l), C110(H11a,H11b), C111(H11c,
 H11d), C112(H11e,H11f), C113(H11g,H11h), C106(H10m,H10n), C107(H10o,H10p),
 C108(H10q,H10r), C109(H10s,H10t), C114(H11i,H11j), C115(H11k,H11l), C116(H11m,
 H11n), C117(H11o,H11p)
6.b Me refined with riding coordinates:
 C95(H95d,H95e,H95f), C95(H95a,H95b,H95c)
6.c Aromatic/amide H refined with riding coordinates:
 C3(H3), C4(H4), C5(H5), C10(H10), C11(H11), C12(H12), C20(H20), C16(H16),
 C17(H17), C19(H19), C34(H34), C33(H33), C31(H31), C30(H30), C37(H37), C38(H38),
  C40(H40), C41(H41), C47(H47), C46(H46), C45(H45), C54(H54), C53(H53),
 C55(H55), C62(H62), C60(H60), C59(H59), C63(H63), C69(H69), C67(H67), C66(H66),
  C70(H70), C73(H73), C77(H77), C76(H76), C74(H74), C84(H84), C83(H83),
 C81(H81), C80(H80), C23A(H23A), C24A(H24A), C26A(H26A), C27A(H27A), C26B(H26B),
  C27B(H27B), C23B(H23B), C24B(H24B)
6.d Fitted hexagon refined as free rotating group:
 C6(C7,C2,C3,C4,C5), C13(C8,C9,C10,C11,C12), C20(C15,C16,C17,C18,C19), C29(C34,
 C33,C32,C31,C30), C37(C38,C39,C40,C41,C36), C48(C47,C46,C45,C44,C49), C54(C53,
 C52,C51,C56,C55), C62(C61,C60,C59,C58,C63), C69(C68,C67,C66,C65,C70), C73(C72,
 C77,C76,C75,C74), C79(C84,C83,C82,C81,C80), C25B(C26B,C27B,C22B,C23B,C24B)
6.e Idealised Me refined as rotating group:
 C21(H21a,H21b,H21c), C35(H35a,H35b,H35c), C42(H42a,H42b,H42c), C64(H64a,H64b,
 H64c), C71(H71a,H71b,H71c), C78(H78a,H78b,H78c), C85(H85a,H85b,H85c), C86(H86a,
 H86b,H86c), C87(H87a,H87b,H87c), C88(H88a,H88b,H88c), C89(H89a,H89b,H89c),
 C90(H90a,H90b,H90c), C91(H91a,H91b,H91c), C92(H92a,H92b,H92c), C93(H93a,H93b,
 H93c), C94(H94a,H94b,H94c), C28A(H28a,H28b,H28c), C96A(H96a,H96b,H96c),
 C97A(H97a,H97b,H97c), C28B(H28d,H28e,H28f), C96B(H96d,H96e,H96f), C97B(H97d,
 H97e,H97f)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   ?
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
Sm1 Sm 0.73668(2) 0.83996(2) 0.29394(2) 0.03585(10) Uani 1 1 d . . . . .
Sm2 Sm 1.25645(2) 0.57879(2) 0.24462(2) 0.04516(11) Uani 1 1 d . . . . .
Si1 Si 0.53470(12) 0.98913(12) 0.30988(10) 0.0555(5) Uani 1 1 d . . . . .
Si2 Si 0.53362(13) 0.82950(14) 0.31391(13) 0.0649(6) Uani 1 1 d . . . . .
Si3 Si 1.45473(13) 0.46305(12) 0.15831(14) 0.0659(6) Uani 1 1 d . . . . .
Si4A Si 1.4637(9) 0.5595(8) 0.2765(5) 0.050(2) Uani 0.4 1 d D . P A 1
Si4B Si 1.4613(6) 0.5687(6) 0.2485(4) 0.069(2) Uani 0.6 1 d D . P A 2
O1 O 0.9618(3) 0.5775(2) 0.1683(2) 0.0424(10) Uani 1 1 d . . . . .
O2 O 1.0346(2) 0.8880(2) 0.2562(2) 0.0354(9) Uani 1 1 d . . . . .
O3 O 0.7420(3) 0.7871(3) 0.4180(2) 0.0498(11) Uani 1 1 d . . . . .
O4 O 1.2616(4) 0.5211(3) 0.3688(3) 0.0773(16) Uani 1 1 d . U . . .
N1 N 0.7449(3) 0.7838(3) 0.1869(3) 0.0395(12) Uani 1 1 d . . . . .
N2 N 0.8274(3) 0.7066(3) 0.2661(3) 0.0440(13) Uani 1 1 d . . . . .
N3 N 1.1992(3) 0.4769(3) 0.2318(3) 0.0454(13) Uani 1 1 d . . . . .
N4 N 1.1501(3) 0.5899(3) 0.1687(3) 0.0487(13) Uani 1 1 d . . . . .
N5 N 0.8100(3) 0.9120(3) 0.3388(2) 0.0384(12) Uani 1 1 d . . . . .
N6 N 0.8155(3) 0.9140(3) 0.2224(2) 0.0375(11) Uani 1 1 d . . . . .
N7 N 1.1758(3) 0.7067(3) 0.2941(3) 0.0425(12) Uani 1 1 d . . . . .
N8 N 1.2411(3) 0.7024(3) 0.1833(3) 0.0426(12) Uani 1 1 d . . . . .
N9 N 0.5874(3) 0.8922(3) 0.3097(3) 0.0518(14) Uani 1 1 d . . . . .
N10 N 1.4056(3) 0.5289(3) 0.2183(4) 0.0581(16) Uani 1 1 d . . . . .
C1 C 0.7938(4) 0.7126(3) 0.2074(3) 0.0401(14) Uani 1 1 d . . . . .
C6 C 0.8881(2) 0.5283(2) 0.1099(2) 0.0473(16) Uani 1 1 d . . . . .
C7 C 0.8833(2) 0.5856(2) 0.1506(2) 0.0441(15) Uani 1 1 d G . . . .
C2 C 0.8042(3) 0.6430(2) 0.1678(2) 0.0456(16) Uani 1 1 d G . . . .
C3 C 0.7299(2) 0.6430(2) 0.1443(2) 0.0518(17) Uani 1 1 d G . . . .
H3 H 0.6758 0.6823 0.1560 0.062 Uiso 1 1 calc R . . . .
C4 C 0.7347(2) 0.5857(2) 0.1036(3) 0.0554(18) Uani 1 1 d G . . . .
H4 H 0.6839 0.5857 0.0875 0.067 Uiso 1 1 calc R . . . .
C5 C 0.8138(3) 0.5283(2) 0.0864(2) 0.0562(18) Uani 1 1 d G . . . .
H5 H 0.8171 0.4891 0.0586 0.067 Uiso 1 1 calc R . . . .
C13 C 1.1073(2) 0.4849(2) 0.1381(2) 0.0441(15) Uani 1 1 d . . . . .
C8 C 1.0183(2) 0.51602(18) 0.1364(2) 0.0430(15) Uani 1 1 d G . . . .
C9 C 0.97876(19) 0.4828(2) 0.0990(2) 0.0464(16) Uani 1 1 d G . . . .
C10 C 1.0281(3) 0.4184(2) 0.0634(2) 0.0557(18) Uani 1 1 d G . . . .
H10 H 1.0011 0.3957 0.0378 0.067 Uiso 1 1 calc R . . . .
C11 C 1.1171(2) 0.3873(2) 0.0650(2) 0.0555(18) Uani 1 1 d G . . . .
H11 H 1.1509 0.3433 0.0406 0.067 Uiso 1 1 calc R . . . .
C12 C 1.15668(19) 0.4206(2) 0.1024(2) 0.0493(16) Uani 1 1 d G . . . .
H12 H 1.2175 0.3993 0.1035 0.059 Uiso 1 1 calc R . . . .
C14 C 1.1521(4) 0.5184(3) 0.1813(4) 0.0419(15) Uani 1 1 d . . . . .
C20 C 0.6492(2) 0.8764(2) 0.10954(18) 0.0473(16) Uani 1 1 d . . . . .
H20 H 0.6112 0.8952 0.1500 0.057 Uiso 1 1 calc R . . . .
C15 C 0.7245(3) 0.8124(2) 0.11653(16) 0.0404(14) Uani 1 1 d G . . . .
C16 C 0.7802(2) 0.7849(2) 0.0573(2) 0.0452(15) Uani 1 1 d G . . . .
H16 H 0.8316 0.7411 0.0621 0.054 Uiso 1 1 calc R . . . .
C17 C 0.7605(3) 0.8213(2) -0.00894(17) 0.0527(17) Uani 1 1 d G . . . .
H17 H 0.7986 0.8025 -0.0494 0.063 Uiso 1 1 calc R . . . .
C18 C 0.6852(3) 0.8853(2) -0.01593(17) 0.0572(19) Uani 1 1 d G . . . .
C19 C 0.6296(2) 0.9128(2) 0.0433(2) 0.0567(18) Uani 1 1 d G . . . .
H19 H 0.5781 0.9566 0.0385 0.068 Uiso 1 1 calc R . . . .
C21 C 0.6654(6) 0.9282(5) -0.0876(4) 0.079(3) Uani 1 1 d . . . . .
H21A H 0.7177 0.9346 -0.1129 0.119 Uiso 1 1 calc GR . . . .
H21B H 0.6202 0.9789 -0.0816 0.119 Uiso 1 1 calc GR . . . .
H21C H 0.6454 0.8986 -0.1145 0.119 Uiso 1 1 calc GR . . . .
C29 C 1.1996(3) 0.40029(17) 0.2544(3) 0.0467(16) Uani 1 1 d . . . . .
C34 C 1.2786(2) 0.3393(2) 0.2516(3) 0.0546(18) Uani 1 1 d G . . . .
H34 H 1.3305 0.3490 0.2376 0.066 Uiso 1 1 calc R . . . .
C33 C 1.2815(2) 0.26417(19) 0.2692(3) 0.065(2) Uani 1 1 d G . . . .
H33 H 1.3354 0.2225 0.2672 0.078 Uiso 1 1 calc R . . . .
C32 C 1.2055(3) 0.24996(17) 0.2896(3) 0.0580(19) Uani 1 1 d G . . . .
C31 C 1.1265(2) 0.3109(2) 0.2924(3) 0.059(2) Uani 1 1 d G . . . .
H31 H 1.0746 0.3012 0.3064 0.071 Uiso 1 1 calc R . . . .
C30 C 1.1236(2) 0.3861(2) 0.2749(3) 0.0530(18) Uani 1 1 d G . . . .
H30 H 1.0697 0.4277 0.2768 0.064 Uiso 1 1 calc R . . . .
C35 C 1.2061(6) 0.1676(4) 0.3050(5) 0.081(3) Uani 1 1 d . . . . .
H35A H 1.2314 0.1395 0.2631 0.122 Uiso 1 1 calc GR . . . .
H35B H 1.1468 0.1691 0.3176 0.122 Uiso 1 1 calc GR . . . .
H35C H 1.2404 0.1415 0.3441 0.122 Uiso 1 1 calc GR . . . .
C37 C 1.0367(3) 0.6979(2) 0.1131(2) 0.0564(19) Uani 1 1 d . . . . .
H37 H 1.0049 0.7077 0.1580 0.068 Uiso 1 1 calc R . . . .
C38 C 1.0046(2) 0.7447(2) 0.0538(3) 0.063(2) Uani 1 1 d G . . . .
H38 H 0.9509 0.7865 0.0581 0.075 Uiso 1 1 calc R . . . .
C39 C 1.0511(3) 0.7304(2) -0.0119(2) 0.066(2) Uani 1 1 d G . . . .
C40 C 1.1297(3) 0.6692(3) -0.01823(19) 0.062(2) Uani 1 1 d G . . . .
H40 H 1.1615 0.6594 -0.0631 0.074 Uiso 1 1 calc R . . . .
C41 C 1.1618(2) 0.6224(2) 0.0411(2) 0.0584(19) Uani 1 1 d G . . . .
H41 H 1.2155 0.5806 0.0368 0.070 Uiso 1 1 calc R . . . .
C36 C 1.1153(3) 0.6368(2) 0.1068(2) 0.0481(16) Uani 1 1 d G . . . .
C42 C 1.0145(7) 0.7822(5) -0.0757(5) 0.089(3) Uani 1 1 d . . . . .
H42A H 0.9756 0.7630 -0.0939 0.134 Uiso 1 1 calc GR . . . .
H42B H 1.0618 0.7824 -0.1122 0.134 Uiso 1 1 calc GR . . . .
H42C H 0.9825 0.8347 -0.0624 0.134 Uiso 1 1 calc GR . . . .
C43 C 0.8405(4) 0.9356(3) 0.2750(3) 0.0368(13) Uani 1 1 d . . . . .
C48 C 1.02379(17) 1.0136(2) 0.2511(2) 0.0370(13) Uani 1 1 d . . . . .
C47 C 0.9771(2) 1.09224(18) 0.2512(2) 0.0424(15) Uani 1 1 d G . . . .
H47 H 1.0065 1.1274 0.2462 0.051 Uiso 1 1 calc R . . . .
C46 C 0.8874(2) 1.11944(14) 0.2585(2) 0.0490(16) Uani 1 1 d G . . . .
H46 H 0.8555 1.1732 0.2586 0.059 Uiso 1 1 calc R . . . .
C45 C 0.84438(17) 1.0680(2) 0.2657(2) 0.0431(15) Uani 1 1 d G . . . .
H45 H 0.7831 1.0865 0.2708 0.052 Uiso 1 1 calc R . . . .
C44 C 0.8910(2) 0.98928(19) 0.2657(2) 0.0353(13) Uani 1 1 d G . . . .
C49 C 0.9808(2) 0.96208(14) 0.2583(2) 0.0362(13) Uani 1 1 d G . . . .
C54 C 1.26814(19) 0.9188(2) 0.2144(2) 0.0452(15) Uani 1 1 d . . . . .
H54 H 1.3206 0.9283 0.2040 0.054 Uiso 1 1 calc R . . . .
C53 C 1.1904(2) 0.97964(16) 0.2266(2) 0.0416(14) Uani 1 1 d G . . . .
H53 H 1.1897 1.0307 0.2246 0.050 Uiso 1 1 calc R . . . .
C52 C 1.11367(19) 0.96577(17) 0.2417(2) 0.0365(13) Uani 1 1 d G . . . .
C51 C 1.11467(18) 0.89108(19) 0.2446(2) 0.0351(13) Uani 1 1 d G . . . .
C56 C 1.1924(2) 0.83026(15) 0.2324(2) 0.0375(13) Uani 1 1 d G . . . .
C55 C 1.26915(18) 0.84413(18) 0.2173(2) 0.0444(15) Uani 1 1 d G . . . .
H55 H 1.3223 0.8026 0.2089 0.053 Uiso 1 1 calc R . . . .
C57 C 1.2007(4) 0.7454(3) 0.2357(3) 0.0401(14) Uani 1 1 d . . . . .
C62 C 0.7650(2) 0.9961(2) 0.50863(18) 0.0506(17) Uani 1 1 d . . . . .
H62 H 0.7161 1.0221 0.5396 0.061 Uiso 1 1 calc R . . . .
C61 C 0.8477(3) 0.9806(2) 0.52572(16) 0.0474(16) Uani 1 1 d G . . . .
C60 C 0.9192(2) 0.9425(2) 0.4805(2) 0.0499(16) Uani 1 1 d G . . . .
H60 H 0.9757 0.9319 0.4921 0.060 Uiso 1 1 calc R . . . .
C59 C 0.9079(2) 0.9201(2) 0.41812(18) 0.0452(15) Uani 1 1 d G . . . .
H59 H 0.9568 0.8941 0.3872 0.054 Uiso 1 1 calc R . . . .
C58 C 0.8252(2) 0.9356(2) 0.40103(16) 0.0392(14) Uani 1 1 d G . . . .
C63 C 0.7537(2) 0.9737(2) 0.4463(2) 0.0462(15) Uani 1 1 d G . . . .
H63 H 0.6972 0.9843 0.4346 0.055 Uiso 1 1 calc R . . . .
C64 C 0.8613(6) 1.0032(5) 0.5944(3) 0.066(2) Uani 1 1 d . . . . .
H64A H 0.8088 1.0442 0.6119 0.100 Uiso 1 1 calc GR . . . .
H64B H 0.9096 1.0217 0.5864 0.100 Uiso 1 1 calc GR . . . .
H64C H 0.8743 0.9583 0.6292 0.100 Uiso 1 1 calc GR . . . .
C69 C 0.94032(19) 0.9369(3) 0.04940(18) 0.0488(16) Uani 1 1 d . . . . .
H69 H 0.9985 0.9229 0.0288 0.059 Uiso 1 1 calc R . . . .
C68 C 0.8732(3) 0.9767(2) 0.00843(14) 0.0441(15) Uani 1 1 d G . . . .
C67 C 0.7881(2) 0.9971(2) 0.03856(18) 0.0456(16) Uani 1 1 d G . . . .
H67 H 0.7422 1.0244 0.0106 0.055 Uiso 1 1 calc R . . . .
C66 C 0.77008(18) 0.9778(2) 0.10967(18) 0.0444(15) Uani 1 1 d G . . . .
H66 H 0.7119 0.9917 0.1303 0.053 Uiso 1 1 calc R . . . .
C65 C 0.8372(2) 0.9379(2) 0.15064(14) 0.0372(13) Uani 1 1 d G . . . .
C70 C 0.9223(2) 0.9175(2) 0.12051(18) 0.0448(15) Uani 1 1 d G . . . .
H70 H 0.9682 0.8903 0.1485 0.054 Uiso 1 1 calc R . . . .
C71 C 0.8915(5) 0.9933(4) -0.0702(3) 0.0542(18) Uani 1 1 d . . . . .
H71A H 0.9528 0.9853 -0.0820 0.081 Uiso 1 1 calc GR . . . .
H71B H 0.8565 1.0468 -0.0844 0.081 Uiso 1 1 calc GR . . . .
H71C H 0.8769 0.9584 -0.0950 0.081 Uiso 1 1 calc GR . . . .
C73 C 1.0822(3) 0.7204(3) 0.4017(2) 0.0563(18) Uani 1 1 d . . . . .
H73 H 1.0520 0.6953 0.3824 0.068 Uiso 1 1 calc R . . . .
C72 C 1.1500(3) 0.7368(2) 0.36130(18) 0.0461(16) Uani 1 1 d G . . . .
C77 C 1.1942(3) 0.7735(3) 0.3896(2) 0.0540(18) Uani 1 1 d G . . . .
H77 H 1.2405 0.7848 0.3620 0.065 Uiso 1 1 calc R . . . .
C76 C 1.1706(3) 0.7938(3) 0.4583(2) 0.065(2) Uani 1 1 d G . . . .
H76 H 1.2008 0.8189 0.4776 0.078 Uiso 1 1 calc R . . . .
C75 C 1.1028(3) 0.7774(3) 0.49868(18) 0.069(2) Uani 1 1 d G . . . .
C74 C 1.0586(3) 0.7407(3) 0.4704(2) 0.068(2) Uani 1 1 d G . . . .
H74 H 1.0123 0.7294 0.4980 0.082 Uiso 1 1 calc R . . . .
C78 C 1.0802(7) 0.7966(6) 0.5742(5) 0.099(3) Uani 1 1 d . . . . .
H78A H 1.1133 0.7526 0.6047 0.148 Uiso 1 1 calc GR . . . .
H78B H 1.0183 0.8082 0.5876 0.148 Uiso 1 1 calc GR . . . .
H78C H 1.0944 0.8416 0.5793 0.148 Uiso 1 1 calc GR . . . .
C79 C 1.2519(3) 0.7322(2) 0.11230(16) 0.0409(14) Uani 1 1 d . . . . .
C84 C 1.3274(2) 0.6936(2) 0.0712(2) 0.0538(17) Uani 1 1 d G . . . .
H84 H 1.3722 0.6520 0.0920 0.065 Uiso 1 1 calc R . . . .
C83 C 1.3373(2) 0.7159(2) -0.0002(2) 0.0567(19) Uani 1 1 d G . . . .
H83 H 1.3889 0.6895 -0.0283 0.068 Uiso 1 1 calc R . . . .
C82 C 1.2717(3) 0.7767(2) -0.03055(16) 0.0541(18) Uani 1 1 d G . . . .
C81 C 1.1963(2) 0.8153(2) 0.0105(2) 0.0485(16) Uani 1 1 d G . . . .
H81 H 1.1514 0.8569 -0.0102 0.058 Uiso 1 1 calc R . . . .
C80 C 1.1863(2) 0.7931(2) 0.08194(19) 0.0432(15) Uani 1 1 d G . . . .
H80 H 1.1347 0.8195 0.1100 0.052 Uiso 1 1 calc R . . . .
C85 C 1.2790(6) 0.7988(5) -0.1103(4) 0.074(2) Uani 1 1 d . . . . .
H85A H 1.3400 0.7842 -0.1288 0.111 Uiso 1 1 calc GR . . . .
H85B H 1.2498 0.8546 -0.1196 0.111 Uiso 1 1 calc GR . . . .
H85C H 1.2517 0.7718 -0.1332 0.111 Uiso 1 1 calc GR . . . .
C86 C 0.6102(5) 1.0413(4) 0.2824(4) 0.066(2) Uani 1 1 d . . . . .
H86A H 0.6375 1.0298 0.2347 0.099 Uiso 1 1 calc GR . . . .
H86B H 0.6547 1.0249 0.3148 0.099 Uiso 1 1 calc GR . . . .
H86C H 0.5783 1.0969 0.2832 0.099 Uiso 1 1 calc GR . . . .
C87 C 0.4823(6) 1.0207(5) 0.3985(5) 0.084(3) Uani 1 1 d . . . . .
H87A H 0.4575 1.0772 0.3958 0.126 Uiso 1 1 calc GR . . . .
H87B H 0.5254 1.0017 0.4321 0.126 Uiso 1 1 calc GR . . . .
H87C H 0.4364 0.9999 0.4139 0.126 Uiso 1 1 calc GR . . . .
C88 C 0.4482(6) 1.0271(5) 0.2496(5) 0.091(3) Uani 1 1 d . . . . .
H88A H 0.3997 1.0111 0.2696 0.136 Uiso 1 1 calc GR . . . .
H88B H 0.4712 1.0066 0.2038 0.136 Uiso 1 1 calc GR . . . .
H88C H 0.4284 1.0835 0.2437 0.136 Uiso 1 1 calc GR . . . .
C89 C 0.6047(5) 0.7287(5) 0.3420(5) 0.076(2) Uani 1 1 d . . . . .
H89A H 0.5707 0.6953 0.3507 0.114 Uiso 1 1 calc GR . . . .
H89B H 0.6289 0.7287 0.3851 0.114 Uiso 1 1 calc GR . . . .
H89C H 0.6518 0.7094 0.3047 0.114 Uiso 1 1 calc GR . . . .
C90 C 0.5012(5) 0.8224(6) 0.2268(5) 0.088(3) Uani 1 1 d . . . . .
H90A H 0.5530 0.8031 0.1936 0.132 Uiso 1 1 calc GR . . . .
H90B H 0.4642 0.8735 0.2084 0.132 Uiso 1 1 calc GR . . . .
H90C H 0.4697 0.7870 0.2329 0.132 Uiso 1 1 calc GR . . . .
C91 C 0.4321(6) 0.8536(6) 0.3775(6) 0.101(3) Uani 1 1 d . . . . .
H91A H 0.3900 0.9032 0.3613 0.152 Uiso 1 1 calc GR . . . .
H91B H 0.4460 0.8568 0.4242 0.152 Uiso 1 1 calc GR . . . .
H91C H 0.4076 0.8133 0.3799 0.152 Uiso 1 1 calc GR . . . .
C92 C 1.3746(5) 0.4617(5) 0.1019(5) 0.077(2) Uani 1 1 d . . . . .
H92A H 1.3492 0.5130 0.0774 0.115 Uiso 1 1 calc GR . . . .
H92B H 1.3290 0.4476 0.1312 0.115 Uiso 1 1 calc GR . . . .
H92C H 1.4035 0.4239 0.0673 0.115 Uiso 1 1 calc GR . . . .
C93 C 1.5061(6) 0.3624(5) 0.2003(6) 0.091(3) Uani 1 1 d . . . . .
H93A H 1.5170 0.3252 0.1658 0.136 Uiso 1 1 calc GR . . . .
H93B H 1.4672 0.3526 0.2404 0.136 Uiso 1 1 calc GR . . . .
H93C H 1.5607 0.3571 0.2165 0.136 Uiso 1 1 calc GR . . . .
C94 C 1.5427(5) 0.4840(5) 0.0961(5) 0.084(3) Uani 1 1 d . . . . .
H94A H 1.5906 0.4787 0.1223 0.126 Uiso 1 1 calc GR . . . .
H94B H 1.5198 0.5367 0.0738 0.126 Uiso 1 1 calc GR . . . .
H94C H 1.5635 0.4476 0.0599 0.126 Uiso 1 1 calc GR . . . .
C95 C 1.3921(5) 0.6316(5) 0.3252(5) 0.076(2) Uani 1 1 d . . . . .
H95D H 1.4268 0.6555 0.3432 0.114 Uiso 0.6 1 calc R . P A 2
H95E H 1.3409 0.6719 0.3075 0.114 Uiso 0.6 1 calc R . P A 2
H95F H 1.3741 0.5987 0.3632 0.114 Uiso 0.6 1 calc R . P A 2
H95A H 1.4235 0.6470 0.3556 0.114 Uiso 0.4 1 calc R . P A 1
H95B H 1.3623 0.6760 0.2936 0.114 Uiso 0.4 1 calc R . P A 1
H95C H 1.3497 0.6128 0.3543 0.114 Uiso 0.4 1 calc R . P A 1
C98 C 0.6742(5) 0.8102(5) 0.4741(4) 0.067(2) Uani 1 1 d . . . . .
H98A H 0.6332 0.7836 0.4744 0.080 Uiso 1 1 calc R . . . .
H98B H 0.6423 0.8665 0.4680 0.080 Uiso 1 1 calc R . . . .
C99 C 0.7134(6) 0.7897(7) 0.5397(5) 0.101(4) Uani 1 1 d . . . . .
H99A H 0.7021 0.7447 0.5659 0.121 Uiso 1 1 calc R . . . .
H99B H 0.6895 0.8334 0.5695 0.121 Uiso 1 1 calc R . . . .
C100 C 0.8099(5) 0.7703(5) 0.5201(4) 0.068(2) Uani 1 1 d . . . . .
H10A H 0.8261 0.8158 0.5206 0.081 Uiso 1 1 calc R . . . .
H10B H 0.8439 0.7278 0.5523 0.081 Uiso 1 1 calc R . . . .
C101 C 0.8222(5) 0.7464(4) 0.4471(4) 0.0567(19) Uani 1 1 d . . . . .
H10C H 0.8694 0.7600 0.4184 0.068 Uiso 1 1 calc R . . . .
H10D H 0.8370 0.6900 0.4484 0.068 Uiso 1 1 calc R . . . .
C1A C 1.3002(11) 0.4406(7) 0.3859(7) 0.080(3) Uani 0.7 1 d . U P B 1
H1AA H 1.3575 0.4206 0.3586 0.096 Uiso 0.7 1 calc R . P B 1
H1AB H 1.2638 0.4142 0.3733 0.096 Uiso 0.7 1 calc R . P B 1
C1B C 1.3100(10) 0.4237(7) 0.4640(7) 0.083(3) Uani 0.7 1 d . U P B 1
H1BA H 1.3652 0.3810 0.4722 0.100 Uiso 0.7 1 calc R . P B 1
H1BB H 1.2619 0.4091 0.4895 0.100 Uiso 0.7 1 calc R . P B 1
C22A C 0.8762(9) 0.6382(7) 0.3067(6) 0.039(3) Uani 0.7 1 d . U P C 1
C23A C 0.9596(7) 0.6246(7) 0.3181(7) 0.042(2) Uani 0.7 1 d . U P C 1
H23A H 0.9881 0.6582 0.2958 0.051 Uiso 0.7 1 calc R . P C 1
C24A C 1.0026(7) 0.5603(5) 0.3631(5) 0.047(2) Uani 0.7 1 d . U P C 1
H24A H 1.0596 0.5523 0.3718 0.056 Uiso 0.7 1 calc R . P C 1
C25A C 0.9644(7) 0.5077(6) 0.3954(5) 0.048(2) Uani 0.7 1 d . U P C 1
C26A C 0.8799(8) 0.5231(6) 0.3816(6) 0.052(2) Uani 0.7 1 d . U P C 1
H26A H 0.8518 0.4887 0.4024 0.062 Uiso 0.7 1 calc R . P C 1
C27A C 0.8367(8) 0.5858(6) 0.3396(5) 0.050(2) Uani 0.7 1 d . U P C 1
H27A H 0.7790 0.5946 0.3321 0.060 Uiso 0.7 1 calc R . P C 1
C28A C 1.0112(8) 0.4373(6) 0.4410(6) 0.065(3) Uani 0.7 1 d . U P C 1
H28A H 0.9743 0.4336 0.4846 0.098 Uiso 0.7 1 calc GR . P C 1
H28B H 1.0644 0.4412 0.4521 0.098 Uiso 0.7 1 calc GR . P C 1
H28C H 1.0255 0.3914 0.4160 0.098 Uiso 0.7 1 calc GR . P C 1
C96A C 1.5414(13) 0.5998(14) 0.2182(11) 0.087(5) Uani 0.4 1 d D . P A 1
H96A H 1.5430 0.5901 0.1694 0.131 Uiso 0.4 1 calc GR . P A 1
H96B H 1.5993 0.5747 0.2335 0.131 Uiso 0.4 1 calc GR . P A 1
H96C H 1.5219 0.6554 0.2216 0.131 Uiso 0.4 1 calc GR . P A 1
C97A C 1.5252(15) 0.4801(15) 0.3390(13) 0.087(5) Uani 0.4 1 d . . P A 1
H97A H 1.4852 0.4702 0.3782 0.131 Uiso 0.4 1 calc GR . P A 1
H97B H 1.5675 0.4951 0.3572 0.131 Uiso 0.4 1 calc GR . P A 1
H97C H 1.5552 0.4333 0.3146 0.131 Uiso 0.4 1 calc GR . P A 1
C102 C 1.2411(8) 0.5555(6) 0.4422(6) 0.068(3) Uani 0.7 1 d . U P B 1
H10E H 1.2445 0.6076 0.4363 0.082 Uiso 0.7 1 calc R . P B 1
H10F H 1.1823 0.5597 0.4633 0.082 Uiso 0.7 1 calc R . P B 1
C103 C 1.3086(9) 0.5006(7) 0.4897(7) 0.082(3) Uani 0.7 1 d . U P B 1
H10G H 1.2884 0.5050 0.5403 0.098 Uiso 0.7 1 calc R . P B 1
H10H H 1.3651 0.5071 0.4789 0.098 Uiso 0.7 1 calc R . P B 1
C1C C 1.306(2) 0.3876(19) 0.418(2) 0.085(5) Uani 0.3 1 d . U P B 2
H1CA H 1.3195 0.3404 0.3938 0.102 Uiso 0.3 1 calc R . P B 2
H1CB H 1.3276 0.3729 0.4646 0.102 Uiso 0.3 1 calc R . P B 2
C1D C 1.348(2) 0.4473(18) 0.370(2) 0.079(4) Uani 0.3 1 d . U P B 2
H1DA H 1.3918 0.4551 0.3937 0.095 Uiso 0.3 1 calc R . P B 2
H1DB H 1.3720 0.4307 0.3228 0.095 Uiso 0.3 1 calc R . P B 2
C25B C 0.9216(14) 0.4941(11) 0.3836(12) 0.076(8) Uani 0.3 1 d . U P C 2
C26B C 0.8413(13) 0.5149(11) 0.3595(12) 0.078(8) Uani 0.3 1 d G U P C 2
H26B H 0.8091 0.4819 0.3712 0.093 Uiso 0.3 1 calc R . P C 2
C27B C 0.8081(12) 0.5839(12) 0.3183(12) 0.056(4) Uani 0.3 1 d G U P C 2
H27B H 0.7533 0.5981 0.3019 0.067 Uiso 0.3 1 calc R . P C 2
C22B C 0.8553(15) 0.6321(11) 0.3012(13) 0.048(7) Uani 0.3 1 d G U P C 2
C23B C 0.9356(14) 0.6113(13) 0.3252(13) 0.048(6) Uani 0.3 1 d G U P C 2
H23B H 0.9678 0.6443 0.3135 0.057 Uiso 0.3 1 calc R . P C 2
C24B C 0.9687(12) 0.5423(14) 0.3664(12) 0.074(8) Uani 0.3 1 d G U P C 2
H24B H 1.0236 0.5282 0.3829 0.089 Uiso 0.3 1 calc R . P C 2
C28B C 0.952(2) 0.4140(17) 0.4296(16) 0.093(9) Uani 0.3 1 d . U P C 2
H28D H 0.9026 0.3989 0.4469 0.139 Uiso 0.3 1 calc GR . P C 2
H28E H 0.9789 0.4190 0.4697 0.139 Uiso 0.3 1 calc GR . P C 2
H28F H 0.9946 0.3747 0.4009 0.139 Uiso 0.3 1 calc GR . P C 2
C96B C 1.4983(10) 0.6406(8) 0.1864(9) 0.096(4) Uani 0.6 1 d D . P A 2
H96D H 1.5317 0.6160 0.1445 0.143 Uiso 0.6 1 calc GR . P A 2
H96E H 1.5345 0.6582 0.2101 0.143 Uiso 0.6 1 calc GR . P A 2
H96F H 1.4478 0.6849 0.1727 0.143 Uiso 0.6 1 calc GR . P A 2
C97B C 1.5590(10) 0.4968(10) 0.2887(12) 0.096(4) Uani 0.6 1 d . . P A 2
H97D H 1.5429 0.4565 0.3182 0.143 Uiso 0.6 1 calc GR . P A 2
H97E H 1.5808 0.5231 0.3175 0.143 Uiso 0.6 1 calc GR . P A 2
H97F H 1.6039 0.4736 0.2513 0.143 Uiso 0.6 1 calc GR . P A 2
C104 C 1.213(2) 0.4342(16) 0.4228(18) 0.086(5) Uani 0.3 1 d . U P B 2
H10I H 1.1841 0.4131 0.3945 0.104 Uiso 0.3 1 calc R . P B 2
H10J H 1.1881 0.4312 0.4723 0.104 Uiso 0.3 1 calc R . P B 2
C105 C 1.199(2) 0.5134(17) 0.3981(19) 0.085(4) Uani 0.3 1 d . U P B 2
H10K H 1.1531 0.5318 0.3657 0.102 Uiso 0.3 1 calc R . P B 2
H10L H 1.1777 0.5453 0.4384 0.102 Uiso 0.3 1 calc R . P B 2
O6 O 1.4622(10) 0.8361(9) 0.0185(8) 0.217(5) Uiso 1 1 d . . . . .
C110 C 1.5355(10) 0.7607(8) 0.0205(8) 0.139(5) Uiso 1 1 d . . . . .
H11A H 1.5811 0.7641 0.0455 0.167 Uiso 1 1 calc R . . . .
H11B H 1.5151 0.7204 0.0466 0.167 Uiso 1 1 calc R . . . .
C111 C 1.5694(12) 0.7404(10) -0.0474(9) 0.187(7) Uiso 1 1 d D . . . .
H11C H 1.5658 0.6904 -0.0542 0.225 Uiso 1 1 calc R . . . .
H11D H 1.6307 0.7356 -0.0559 0.225 Uiso 1 1 calc R . . . .
C112 C 1.5158(10) 0.8043(8) -0.0978(8) 0.153(5) Uiso 1 1 d D . . . .
H11E H 1.5541 0.8216 -0.1346 0.184 Uiso 1 1 calc R . . . .
H11F H 1.4798 0.7853 -0.1210 0.184 Uiso 1 1 calc R . . . .
C113 C 1.4656(10) 0.8628(8) -0.0597(8) 0.136(5) Uiso 1 1 d . . . . .
H11G H 1.4065 0.8831 -0.0742 0.163 Uiso 1 1 calc R . . . .
H11H H 1.4887 0.9050 -0.0687 0.163 Uiso 1 1 calc R . . . .
O5 O 0.8451(8) 0.3061(7) 0.2335(6) 0.177(4) Uiso 1 1 d . . . . .
C106 C 0.9165(9) 0.3289(8) 0.2303(8) 0.133(4) Uiso 1 1 d . . . . .
H10M H 0.9338 0.3453 0.1813 0.159 Uiso 1 1 calc R . . . .
H10N H 0.9663 0.2860 0.2485 0.159 Uiso 1 1 calc R . . . .
C107 C 0.8885(8) 0.3927(7) 0.2737(7) 0.111(4) Uiso 1 1 d . . . . .
H10O H 0.9134 0.4320 0.2530 0.133 Uiso 1 1 calc R . . . .
H10P H 0.9061 0.3746 0.3216 0.133 Uiso 1 1 calc R . . . .
C108 C 0.7934(8) 0.4243(8) 0.2754(7) 0.126(4) Uiso 1 1 d . . . . .
H10Q H 0.7741 0.4766 0.2504 0.151 Uiso 1 1 calc R . . . .
H10R H 0.7662 0.4277 0.3245 0.151 Uiso 1 1 calc R . . . .
C109 C 0.7677(10) 0.3689(8) 0.2385(8) 0.144(5) Uiso 1 1 d . . . . .
H10S H 0.7211 0.3546 0.2673 0.173 Uiso 1 1 calc R . . . .
H10T H 0.7492 0.3918 0.1916 0.173 Uiso 1 1 calc R . . . .
O7 O 1.4838(11) 0.7237(10) 0.5523(9) 0.235(6) Uiso 1 1 d . . . . .
C114 C 1.4111(18) 0.7023(16) 0.5392(15) 0.264(12) Uiso 1 1 d . . . . .
H11I H 1.4173 0.6490 0.5582 0.317 Uiso 1 1 calc R . . . .
H11J H 1.4018 0.7101 0.4889 0.317 Uiso 1 1 calc R . . . .
C115 C 1.3391(16) 0.7651(14) 0.5841(12) 0.250(11) Uiso 1 1 d D . . . .
H11K H 1.3119 0.8121 0.5532 0.300 Uiso 1 1 calc R . . . .
H11L H 1.2937 0.7450 0.6063 0.300 Uiso 1 1 calc R . . . .
C116 C 1.3799(16) 0.7848(14) 0.6409(12) 0.242(10) Uiso 1 1 d D . . . .
H11M H 1.3841 0.7483 0.6836 0.290 Uiso 1 1 calc R . . . .
H11N H 1.3488 0.8382 0.6536 0.290 Uiso 1 1 calc R . . . .
C117 C 1.4695(15) 0.7743(13) 0.5995(12) 0.213(9) Uiso 1 1 d . . . . .
H11O H 1.4700 0.8242 0.5755 0.255 Uiso 1 1 calc R . . . .
H11P H 1.5149 0.7546 0.6319 0.255 Uiso 1 1 calc R . . . .


_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
Sm1 Si2 3.451(2) . ?
Sm1 O3 2.466(4) . ?
Sm1 N1 2.412(5) . ?
Sm1 N2 2.480(5) . ?
Sm1 N5 2.446(5) . ?
Sm1 N6 2.429(4) . ?
Sm1 N9 2.315(5) . ?
Sm1 C1 2.888(6) . ?
Sm1 C43 2.893(6) . ?
Sm2 Si4B 3.387(9) . ?
Sm2 O4 2.494(6) . ?
Sm2 N3 2.495(5) . ?
Sm2 N4 2.411(6) . ?
Sm2 N7 2.516(5) . ?
Sm2 N8 2.398(5) . ?
Sm2 N10 2.326(5) . ?
Sm2 C14 2.893(7) . ?
Sm2 C57 2.900(6) . ?
Si1 N9 1.701(6) . ?
Si1 C86 1.853(9) . ?
Si1 C87 1.870(8) . ?
Si1 C88 1.865(8) . ?
Si2 N9 1.718(6) . ?
Si2 C89 1.878(9) . ?
Si2 C90 1.881(10) . ?
Si2 C91 1.889(9) . ?
Si3 N10 1.702(7) . ?
Si3 C92 1.864(9) . ?
Si3 C93 1.882(9) . ?
Si3 C94 1.886(8) . ?
Si4A N10 1.863(13) . ?
Si4A C95 1.721(16) . ?
Si4A C96A 1.900(2) . ?
Si4A C97A 1.86(3) . ?
Si4B N10 1.607(11) . ?
Si4B C95 1.970(13) . ?
Si4B C96B 1.900(2) . ?
Si4B C97B 1.885(18) . ?
O1 C7 1.361(5) . ?
O1 C8 1.347(5) . ?
O2 C49 1.349(4) . ?
O2 C51 1.351(4) . ?
O3 C98 1.432(8) . ?
O3 C101 1.433(8) . ?
O4 C1A 1.418(13) . ?
O4 C102 1.576(13) . ?
O4 C1D 1.58(3) . ?
O4 C105 1.17(3) . ?
N1 C1 1.323(7) . ?
N1 C15 1.433(6) . ?
N2 C1 1.315(8) . ?
N2 C22A 1.437(12) . ?
N2 C22B 1.408(15) . ?
N3 C14 1.322(8) . ?
N3 C29 1.443(6) . ?
N4 C14 1.320(8) . ?
N4 C36 1.443(6) . ?
N5 C43 1.346(7) . ?
N5 C58 1.425(5) . ?
N6 C43 1.320(7) . ?
N6 C65 1.433(5) . ?
N7 C57 1.355(8) . ?
N7 C72 1.429(6) . ?
N8 C57 1.321(8) . ?
N8 C79 1.421(6) . ?
C1 C2 1.545(7) . ?
C6 C7 1.3900 . ?
C6 C5 1.3900 . ?
C6 C9 1.440(4) . ?
C7 C2 1.3900 . ?
C2 C3 1.3900 . ?
C3 H3 0.9500 . ?
C3 C4 1.3900 . ?
C4 H4 0.9500 . ?
C4 C5 1.3900 . ?
C5 H5 0.9500 . ?
C13 C8 1.3900 . ?
C13 C12 1.3900 . ?
C13 C14 1.531(7) . ?
C8 C9 1.3900 . ?
C9 C10 1.3900 . ?
C10 H10 0.9500 . ?
C10 C11 1.3900 . ?
C11 H11 0.9500 . ?
C11 C12 1.3900 . ?
C12 H12 0.9500 . ?
C20 H20 0.9500 . ?
C20 C15 1.3900 . ?
C20 C19 1.3900 . ?
C15 C16 1.3900 . ?
C16 H16 0.9500 . ?
C16 C17 1.3900 . ?
C17 H17 0.9500 . ?
C17 C18 1.3900 . ?
C18 C19 1.3900 . ?
C18 C21 1.520(8) . ?
C19 H19 0.9500 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C29 C34 1.3900 . ?
C29 C30 1.3900 . ?
C34 H34 0.9500 . ?
C34 C33 1.3900 . ?
C33 H33 0.9500 . ?
C33 C32 1.3900 . ?
C32 C31 1.3900 . ?
C32 C35 1.531(7) . ?
C31 H31 0.9500 . ?
C31 C30 1.3900 . ?
C30 H30 0.9500 . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C37 H37 0.9500 . ?
C37 C38 1.3900 . ?
C37 C36 1.3900 . ?
C38 H38 0.9500 . ?
C38 C39 1.3900 . ?
C39 C40 1.3900 . ?
C39 C42 1.515(9) . ?
C40 H40 0.9500 . ?
C40 C41 1.3900 . ?
C41 H41 0.9500 . ?
C41 C36 1.3900 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 C44 1.522(7) . ?
C48 C47 1.3900 . ?
C48 C49 1.3900 . ?
C48 C52 1.438(4) . ?
C47 H47 0.9500 . ?
C47 C46 1.3900 . ?
C46 H46 0.9500 . ?
C46 C45 1.3900 . ?
C45 H45 0.9500 . ?
C45 C44 1.3900 . ?
C44 C49 1.3900 . ?
C54 H54 0.9500 . ?
C54 C53 1.3900 . ?
C54 C55 1.3900 . ?
C53 H53 0.9500 . ?
C53 C52 1.3900 . ?
C52 C51 1.3900 . ?
C51 C56 1.3900 . ?
C56 C55 1.3900 . ?
C56 C57 1.540(6) . ?
C55 H55 0.9500 . ?
C62 H62 0.9500 . ?
C62 C61 1.3900 . ?
C62 C63 1.3900 . ?
C61 C60 1.3900 . ?
C61 C64 1.521(7) . ?
C60 H60 0.9500 . ?
C60 C59 1.3900 . ?
C59 H59 0.9500 . ?
C59 C58 1.3900 . ?
C58 C63 1.3900 . ?
C63 H63 0.9500 . ?
C64 H64A 0.9800 . ?
C64 H64B 0.9800 . ?
C64 H64C 0.9800 . ?
C69 H69 0.9500 . ?
C69 C68 1.3900 . ?
C69 C70 1.3900 . ?
C68 C67 1.3900 . ?
C68 C71 1.517(7) . ?
C67 H67 0.9500 . ?
C67 C66 1.3900 . ?
C66 H66 0.9500 . ?
C66 C65 1.3900 . ?
C65 C70 1.3900 . ?
C70 H70 0.9500 . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C73 H73 0.9500 . ?
C73 C72 1.3900 . ?
C73 C74 1.3900 . ?
C72 C77 1.3900 . ?
C77 H77 0.9500 . ?
C77 C76 1.3900 . ?
C76 H76 0.9500 . ?
C76 C75 1.3900 . ?
C75 C74 1.3900 . ?
C75 C78 1.510(10) . ?
C74 H74 0.9500 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 C84 1.3900 . ?
C79 C80 1.3900 . ?
C84 H84 0.9500 . ?
C84 C83 1.3900 . ?
C83 H83 0.9500 . ?
C83 C82 1.3900 . ?
C82 C81 1.3900 . ?
C82 C85 1.538(8) . ?
C81 H81 0.9500 . ?
C81 C80 1.3900 . ?
C80 H80 0.9500 . ?
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 H87A 0.9800 . ?
C87 H87B 0.9800 . ?
C87 H87C 0.9800 . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 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 H91A 0.9800 . ?
C91 H91B 0.9800 . ?
C91 H91C 0.9800 . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 H94A 0.9800 . ?
C94 H94B 0.9800 . ?
C94 H94C 0.9800 . ?
C95 H95D 0.9800 . ?
C95 H95E 0.9800 . ?
C95 H95F 0.9800 . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C98 H98A 0.9900 . ?
C98 H98B 0.9900 . ?
C98 C99 1.455(12) . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C99 C100 1.521(13) . ?
C100 H10A 0.9900 . ?
C100 H10B 0.9900 . ?
C100 C101 1.502(10) . ?
C101 H10C 0.9900 . ?
C101 H10D 0.9900 . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C1A C1B 1.520(18) . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C1B C103 1.581(19) . ?
C22A C23A 1.375(15) . ?
C22A C27A 1.416(14) . ?
C23A H23A 0.9500 . ?
C23A C24A 1.409(13) . ?
C24A H24A 0.9500 . ?
C24A C25A 1.401(15) . ?
C25A C26A 1.398(15) . ?
C25A C28A 1.501(13) . ?
C26A H26A 0.9500 . ?
C26A C27A 1.360(14) . ?
C27A H27A 0.9500 . ?
C28A H28A 0.9800 . ?
C28A H28B 0.9800 . ?
C28A H28C 0.9800 . ?
C96A H96A 0.9800 . ?
C96A H96B 0.9800 . ?
C96A H96C 0.9800 . ?
C97A H97A 0.9800 . ?
C97A H97B 0.9800 . ?
C97A H97C 0.9800 . ?
C102 H10E 0.9900 . ?
C102 H10F 0.9900 . ?
C102 C103 1.539(15) . ?
C103 H10G 0.9900 . ?
C103 H10H 0.9900 . ?
C1C H1CA 0.9900 . ?
C1C H1CB 0.9900 . ?
C1C C1D 1.64(4) . ?
C1C C104 1.47(4) . ?
C1D H1DA 0.9900 . ?
C1D H1DB 0.9900 . ?
C25B C26B 1.3900 . ?
C25B C24B 1.3900 . ?
C25B C28B 1.58(3) . ?
C26B H26B 0.9500 . ?
C26B C27B 1.3900 . ?
C27B H27B 0.9500 . ?
C27B C22B 1.3900 . ?
C22B C23B 1.3900 . ?
C23B H23B 0.9500 . ?
C23B C24B 1.3900 . ?
C24B H24B 0.9500 . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C96B H96D 0.9800 . ?
C96B H96E 0.9800 . ?
C96B H96F 0.9800 . ?
C97B H97D 0.9800 . ?
C97B H97E 0.9800 . ?
C97B H97F 0.9800 . ?
C104 H10I 0.9900 . ?
C104 H10J 0.9900 . ?
C104 C105 1.44(4) . ?
C105 H10K 0.9900 . ?
C105 H10L 0.9900 . ?
O6 C110 1.490(17) . ?
O6 C113 1.526(18) . ?
C110 H11A 0.9900 . ?
C110 H11B 0.9900 . ?
C110 C111 1.39(2) . ?
C111 H11C 0.9900 . ?
C111 H11D 0.9900 . ?
C111 C112 1.528(2) . ?
C112 H11E 0.9900 . ?
C112 H11F 0.9900 . ?
C112 C113 1.343(18) . ?
C113 H11G 0.9900 . ?
C113 H11H 0.9900 . ?
O5 C106 1.408(16) . ?
O5 C109 1.393(16) . ?
C106 H10M 0.9900 . ?
C106 H10N 0.9900 . ?
C106 C107 1.446(16) . ?
C107 H10O 0.9900 . ?
C107 H10P 0.9900 . ?
C107 C108 1.479(15) . ?
C108 H10Q 0.9900 . ?
C108 H10R 0.9900 . ?
C108 C109 1.552(18) . ?
C109 H10S 0.9900 . ?
C109 H10T 0.9900 . ?
O7 C114 1.49(3) . ?
O7 C117 1.34(2) . ?
C114 H11I 0.9900 . ?
C114 H11J 0.9900 . ?
C114 C115 1.58(3) . ?
C115 H11K 0.9900 . ?
C115 H11L 0.9900 . ?
C115 C116 1.529(2) . ?
C116 H11M 0.9900 . ?
C116 H11N 0.9900 . ?
C116 C117 1.55(3) . ?
C117 H11O 0.9900 . ?
C117 H11P 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Sm1 Si2 85.04(12) . . ?
O3 Sm1 N2 85.56(16) . . ?
O3 Sm1 C1 108.16(16) . . ?
O3 Sm1 C43 104.87(16) . . ?
N1 Sm1 Si2 80.74(13) . . ?
N1 Sm1 O3 132.63(16) . . ?
N1 Sm1 N2 53.72(17) . . ?
N1 Sm1 N5 137.36(16) . . ?
N1 Sm1 N6 85.17(17) . . ?
N1 Sm1 C1 27.05(17) . . ?
N1 Sm1 C43 110.96(17) . . ?
N2 Sm1 Si2 100.68(14) . . ?
N2 Sm1 C1 27.00(17) . . ?
N2 Sm1 C43 110.24(17) . . ?
N5 Sm1 Si2 137.97(12) . . ?
N5 Sm1 O3 78.39(16) . . ?
N5 Sm1 N2 115.98(18) . . ?
N5 Sm1 C1 133.91(17) . . ?
N5 Sm1 C43 27.61(16) . . ?
N6 Sm1 Si2 138.72(12) . . ?
N6 Sm1 O3 130.86(16) . . ?
N6 Sm1 N2 101.65(17) . . ?
N6 Sm1 N5 54.54(16) . . ?
N6 Sm1 C1 96.74(16) . . ?
N6 Sm1 C43 26.95(16) . . ?
N9 Sm1 Si2 26.37(15) . . ?
N9 Sm1 O3 91.20(17) . . ?
N9 Sm1 N1 95.23(19) . . ?
N9 Sm1 N2 126.8(2) . . ?
N9 Sm1 N5 115.21(19) . . ?
N9 Sm1 N6 119.23(18) . . ?
N9 Sm1 C1 110.29(19) . . ?
N9 Sm1 C43 121.77(19) . . ?
C1 Sm1 Si2 87.92(12) . . ?
C1 Sm1 C43 116.34(16) . . ?
C43 Sm1 Si2 148.01(12) . . ?
O4 Sm2 Si4B 86.96(18) . . ?
O4 Sm2 N3 82.77(19) . . ?
O4 Sm2 N7 86.57(18) . . ?
O4 Sm2 C14 106.27(19) . . ?
O4 Sm2 C57 111.82(19) . . ?
N3 Sm2 Si4B 130.7(2) . . ?
N3 Sm2 N7 127.79(17) . . ?
N3 Sm2 C14 27.15(17) . . ?
N3 Sm2 C57 139.50(17) . . ?
N4 Sm2 Si4B 144.44(18) . . ?
N4 Sm2 O4 126.12(19) . . ?
N4 Sm2 N3 53.93(17) . . ?
N4 Sm2 N7 95.72(17) . . ?
N4 Sm2 C14 26.91(17) . . ?
N4 Sm2 C57 89.73(17) . . ?
N7 Sm2 Si4B 99.3(2) . . ?
N7 Sm2 C14 114.99(17) . . ?
N7 Sm2 C57 27.85(17) . . ?
N8 Sm2 Si4B 82.7(2) . . ?
N8 Sm2 O4 136.92(19) . . ?
N8 Sm2 N3 133.81(18) . . ?
N8 Sm2 N4 80.22(18) . . ?
N8 Sm2 N7 54.48(17) . . ?
N8 Sm2 C14 106.71(18) . . ?
N8 Sm2 C57 26.80(17) . . ?
N10 Sm2 Si4B 24.8(2) . . ?
N10 Sm2 O4 93.7(2) . . ?
N10 Sm2 N3 108.08(19) . . ?
N10 Sm2 N4 126.6(2) . . ?
N10 Sm2 N7 123.57(19) . . ?
N10 Sm2 N8 93.97(18) . . ?
N10 Sm2 C14 118.8(2) . . ?
N10 Sm2 C57 108.33(18) . . ?
C14 Sm2 Si4B 143.5(2) . . ?
C14 Sm2 C57 115.66(17) . . ?
C57 Sm2 Si4B 88.8(2) . . ?
N9 Si1 C86 111.2(3) . . ?
N9 Si1 C87 113.5(4) . . ?
N9 Si1 C88 112.6(4) . . ?
C86 Si1 C87 105.1(4) . . ?
C86 Si1 C88 107.4(4) . . ?
C88 Si1 C87 106.6(4) . . ?
N9 Si2 Sm1 36.76(18) . . ?
N9 Si2 C89 110.7(3) . . ?
N9 Si2 C90 113.5(4) . . ?
N9 Si2 C91 114.1(4) . . ?
C89 Si2 Sm1 76.7(3) . . ?
C89 Si2 C90 104.8(4) . . ?
C89 Si2 C91 106.8(5) . . ?
C90 Si2 Sm1 110.8(3) . . ?
C90 Si2 C91 106.4(5) . . ?
C91 Si2 Sm1 140.3(4) . . ?
N10 Si3 C92 110.1(3) . . ?
N10 Si3 C93 112.8(4) . . ?
N10 Si3 C94 113.8(4) . . ?
C92 Si3 C93 107.9(4) . . ?
C92 Si3 C94 105.7(4) . . ?
C93 Si3 C94 106.1(4) . . ?
N10 Si4A C96A 107.7(9) . . ?
N10 Si4A C97A 113.9(10) . . ?
C95 Si4A N10 110.4(8) . . ?
C95 Si4A C96A 108.0(10) . . ?
C95 Si4A C97A 107.6(9) . . ?
C97A Si4A C96A 109.1(13) . . ?
N10 Si4B Sm2 37.4(3) . . ?
N10 Si4B C95 110.4(6) . . ?
N10 Si4B C96B 117.4(7) . . ?
N10 Si4B C97B 113.1(8) . . ?
C95 Si4B Sm2 74.5(4) . . ?
C96B Si4B Sm2 117.0(6) . . ?
C96B Si4B C95 102.2(8) . . ?
C97B Si4B Sm2 134.7(7) . . ?
C97B Si4B C95 105.0(8) . . ?
C97B Si4B C96B 107.5(9) . . ?
C8 O1 C7 105.2(4) . . ?
C49 O2 C51 104.9(3) . . ?
C98 O3 Sm1 126.6(4) . . ?
C98 O3 C101 109.0(5) . . ?
C101 O3 Sm1 121.8(4) . . ?
C1A O4 Sm2 121.9(7) . . ?
C1A O4 C102 103.6(8) . . ?
C102 O4 Sm2 133.9(5) . . ?
C1D O4 Sm2 106.5(13) . . ?
C105 O4 Sm2 117.3(16) . . ?
C105 O4 C1D 116.6(18) . . ?
C1 N1 Sm1 96.9(4) . . ?
C1 N1 C15 125.9(5) . . ?
C15 N1 Sm1 135.9(3) . . ?
C1 N2 Sm1 94.1(4) . . ?
C1 N2 C22A 128.8(7) . . ?
C1 N2 C22B 115.1(12) . . ?
C22A N2 Sm1 134.2(6) . . ?
C22B N2 Sm1 138.2(12) . . ?
C14 N3 Sm2 93.4(4) . . ?
C14 N3 C29 119.5(5) . . ?
C29 N3 Sm2 147.1(4) . . ?
C14 N4 Sm2 97.3(4) . . ?
C14 N4 C36 120.5(5) . . ?
C36 N4 Sm2 138.0(4) . . ?
C43 N5 Sm1 95.0(4) . . ?
C43 N5 C58 120.9(5) . . ?
C58 N5 Sm1 144.1(3) . . ?
C43 N6 Sm1 96.5(3) . . ?
C43 N6 C65 121.7(5) . . ?
C65 N6 Sm1 141.8(3) . . ?
C57 N7 Sm2 92.0(4) . . ?
C57 N7 C72 123.5(5) . . ?
C72 N7 Sm2 138.4(3) . . ?
C57 N8 Sm2 98.3(4) . . ?
C57 N8 C79 124.2(5) . . ?
C79 N8 Sm2 136.5(3) . . ?
Si1 N9 Sm1 120.7(3) . . ?
Si1 N9 Si2 122.3(3) . . ?
Si2 N9 Sm1 116.9(3) . . ?
Si3 N10 Sm2 122.1(3) . . ?
Si3 N10 Si4A 124.5(5) . . ?
Si4A N10 Sm2 113.0(5) . . ?
Si4B N10 Sm2 117.7(5) . . ?
Si4B N10 Si3 119.4(5) . . ?
N1 C1 Sm1 56.0(3) . . ?
N1 C1 C2 122.0(5) . . ?
N2 C1 Sm1 58.9(3) . . ?
N2 C1 N1 113.9(6) . . ?
N2 C1 C2 124.0(5) . . ?
C2 C1 Sm1 166.9(4) . . ?
C7 C6 C5 120.0 . . ?
C7 C6 C9 104.8(3) . . ?
C5 C6 C9 135.1(3) . . ?
O1 C7 C6 112.3(3) . . ?
O1 C7 C2 127.7(3) . . ?
C2 C7 C6 120.0 . . ?
C7 C2 C1 123.5(3) . . ?
C7 C2 C3 120.0 . . ?
C3 C2 C1 116.3(3) . . ?
C2 C3 H3 120.0 . . ?
C2 C3 C4 120.0 . . ?
C4 C3 H3 120.0 . . ?
C3 C4 H4 120.0 . . ?
C3 C4 C5 120.0 . . ?
C5 C4 H4 120.0 . . ?
C6 C5 H5 120.0 . . ?
C4 C5 C6 120.0 . . ?
C4 C5 H5 120.0 . . ?
C8 C13 C12 120.0 . . ?
C8 C13 C14 121.1(3) . . ?
C12 C13 C14 118.9(3) . . ?
O1 C8 C13 127.2(3) . . ?
O1 C8 C9 112.8(3) . . ?
C9 C8 C13 120.0 . . ?
C8 C9 C6 104.8(3) . . ?
C8 C9 C10 120.0 . . ?
C10 C9 C6 135.2(3) . . ?
C9 C10 H10 120.0 . . ?
C9 C10 C11 120.0 . . ?
C11 C10 H10 120.0 . . ?
C10 C11 H11 120.0 . . ?
C12 C11 C10 120.0 . . ?
C12 C11 H11 120.0 . . ?
C13 C12 H12 120.0 . . ?
C11 C12 C13 120.0 . . ?
C11 C12 H12 120.0 . . ?
N3 C14 Sm2 59.4(3) . . ?
N3 C14 C13 122.6(5) . . ?
N4 C14 Sm2 55.8(3) . . ?
N4 C14 N3 114.8(6) . . ?
N4 C14 C13 122.5(6) . . ?
C13 C14 Sm2 171.2(4) . . ?
C15 C20 H20 120.0 . . ?
C15 C20 C19 120.0 . . ?
C19 C20 H20 120.0 . . ?
C20 C15 N1 116.4(3) . . ?
C20 C15 C16 120.0 . . ?
C16 C15 N1 123.2(3) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 C15 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 H17 120.0 . . ?
C18 C17 C16 120.0 . . ?
C18 C17 H17 120.0 . . ?
C17 C18 C19 120.0 . . ?
C17 C18 C21 120.5(5) . . ?
C19 C18 C21 119.4(5) . . ?
C20 C19 H19 120.0 . . ?
C18 C19 C20 120.0 . . ?
C18 C19 H19 120.0 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C34 C29 N3 118.1(3) . . ?
C34 C29 C30 120.0 . . ?
C30 C29 N3 121.8(3) . . ?
C29 C34 H34 120.0 . . ?
C33 C34 C29 120.0 . . ?
C33 C34 H34 120.0 . . ?
C34 C33 H33 120.0 . . ?
C34 C33 C32 120.0 . . ?
C32 C33 H33 120.0 . . ?
C33 C32 C31 120.0 . . ?
C33 C32 C35 121.2(5) . . ?
C31 C32 C35 118.6(5) . . ?
C32 C31 H31 120.0 . . ?
C30 C31 C32 120.0 . . ?
C30 C31 H31 120.0 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.0 . . ?
C31 C30 H30 120.0 . . ?
C32 C35 H35A 109.5 . . ?
C32 C35 H35B 109.5 . . ?
C32 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C38 C37 H37 120.0 . . ?
C38 C37 C36 120.0 . . ?
C36 C37 H37 120.0 . . ?
C37 C38 H38 120.0 . . ?
C37 C38 C39 120.0 . . ?
C39 C38 H38 120.0 . . ?
C38 C39 C42 118.9(5) . . ?
C40 C39 C38 120.0 . . ?
C40 C39 C42 121.1(5) . . ?
C39 C40 H40 120.0 . . ?
C39 C40 C41 120.0 . . ?
C41 C40 H40 120.0 . . ?
C40 C41 H41 120.0 . . ?
C36 C41 C40 120.0 . . ?
C36 C41 H41 120.0 . . ?
C37 C36 N4 120.0(4) . . ?
C41 C36 N4 120.0(4) . . ?
C41 C36 C37 120.0 . . ?
C39 C42 H42A 109.5 . . ?
C39 C42 H42B 109.5 . . ?
C39 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N5 C43 Sm1 57.4(3) . . ?
N5 C43 C44 122.0(5) . . ?
N6 C43 Sm1 56.5(3) . . ?
N6 C43 N5 113.9(5) . . ?
N6 C43 C44 123.8(5) . . ?
C44 C43 Sm1 177.2(4) . . ?
C47 C48 C49 120.0 . . ?
C47 C48 C52 135.6(3) . . ?
C49 C48 C52 104.3(3) . . ?
C48 C47 H47 120.0 . . ?
C46 C47 C48 120.0 . . ?
C46 C47 H47 120.0 . . ?
C47 C46 H46 120.0 . . ?
C47 C46 C45 120.0 . . ?
C45 C46 H46 120.0 . . ?
C46 C45 H45 120.0 . . ?
C44 C45 C46 120.0 . . ?
C44 C45 H45 120.0 . . ?
C45 C44 C43 117.7(3) . . ?
C49 C44 C43 122.3(3) . . ?
C49 C44 C45 120.0 . . ?
O2 C49 C48 113.1(3) . . ?
O2 C49 C44 126.9(3) . . ?
C44 C49 C48 120.0 . . ?
C53 C54 H54 120.0 . . ?
C53 C54 C55 120.0 . . ?
C55 C54 H54 120.0 . . ?
C54 C53 H53 120.0 . . ?
C54 C53 C52 120.0 . . ?
C52 C53 H53 120.0 . . ?
C53 C52 C48 134.8(3) . . ?
C51 C52 C48 105.0(3) . . ?
C51 C52 C53 120.0 . . ?
O2 C51 C52 112.6(3) . . ?
O2 C51 C56 127.3(3) . . ?
C52 C51 C56 120.0 . . ?
C51 C56 C57 124.0(3) . . ?
C55 C56 C51 120.0 . . ?
C55 C56 C57 116.0(3) . . ?
C54 C55 H55 120.0 . . ?
C56 C55 C54 120.0 . . ?
C56 C55 H55 120.0 . . ?
N7 C57 Sm2 60.2(3) . . ?
N7 C57 C56 123.4(5) . . ?
N8 C57 Sm2 54.9(3) . . ?
N8 C57 N7 114.6(5) . . ?
N8 C57 C56 121.7(5) . . ?
C56 C57 Sm2 167.2(4) . . ?
C61 C62 H62 120.0 . . ?
C61 C62 C63 120.0 . . ?
C63 C62 H62 120.0 . . ?
C62 C61 C64 120.8(4) . . ?
C60 C61 C62 120.0 . . ?
C60 C61 C64 119.2(4) . . ?
C61 C60 H60 120.0 . . ?
C59 C60 C61 120.0 . . ?
C59 C60 H60 120.0 . . ?
C60 C59 H59 120.0 . . ?
C58 C59 C60 120.0 . . ?
C58 C59 H59 120.0 . . ?
C59 C58 N5 122.4(3) . . ?
C59 C58 C63 120.0 . . ?
C63 C58 N5 117.6(3) . . ?
C62 C63 H63 120.0 . . ?
C58 C63 C62 120.0 . . ?
C58 C63 H63 120.0 . . ?
C61 C64 H64A 109.5 . . ?
C61 C64 H64B 109.5 . . ?
C61 C64 H64C 109.5 . . ?
H64A C64 H64B 109.5 . . ?
H64A C64 H64C 109.5 . . ?
H64B C64 H64C 109.5 . . ?
C68 C69 H69 120.0 . . ?
C68 C69 C70 120.0 . . ?
C70 C69 H69 120.0 . . ?
C69 C68 C67 120.0 . . ?
C69 C68 C71 120.6(4) . . ?
C67 C68 C71 119.2(4) . . ?
C68 C67 H67 120.0 . . ?
C66 C67 C68 120.0 . . ?
C66 C67 H67 120.0 . . ?
C67 C66 H66 120.0 . . ?
C67 C66 C65 120.0 . . ?
C65 C66 H66 120.0 . . ?
C66 C65 N6 118.0(3) . . ?
C70 C65 N6 121.8(3) . . ?
C70 C65 C66 120.0 . . ?
C69 C70 H70 120.0 . . ?
C65 C70 C69 120.0 . . ?
C65 C70 H70 120.0 . . ?
C68 C71 H71A 109.5 . . ?
C68 C71 H71B 109.5 . . ?
C68 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C72 C73 H73 120.0 . . ?
C72 C73 C74 120.0 . . ?
C74 C73 H73 120.0 . . ?
C73 C72 N7 116.1(4) . . ?
C77 C72 N7 123.6(4) . . ?
C77 C72 C73 120.0 . . ?
C72 C77 H77 120.0 . . ?
C72 C77 C76 120.0 . . ?
C76 C77 H77 120.0 . . ?
C77 C76 H76 120.0 . . ?
C77 C76 C75 120.0 . . ?
C75 C76 H76 120.0 . . ?
C76 C75 C78 119.5(6) . . ?
C74 C75 C76 120.0 . . ?
C74 C75 C78 120.5(6) . . ?
C73 C74 H74 120.0 . . ?
C75 C74 C73 120.0 . . ?
C75 C74 H74 120.0 . . ?
C75 C78 H78A 109.5 . . ?
C75 C78 H78B 109.5 . . ?
C75 C78 H78C 109.5 . . ?
H78A C78 H78B 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C84 C79 N8 117.9(3) . . ?
C84 C79 C80 120.0 . . ?
C80 C79 N8 121.8(3) . . ?
C79 C84 H84 120.0 . . ?
C79 C84 C83 120.0 . . ?
C83 C84 H84 120.0 . . ?
C84 C83 H83 120.0 . . ?
C82 C83 C84 120.0 . . ?
C82 C83 H83 120.0 . . ?
C83 C82 C81 120.0 . . ?
C83 C82 C85 120.8(4) . . ?
C81 C82 C85 119.1(4) . . ?
C82 C81 H81 120.0 . . ?
C80 C81 C82 120.0 . . ?
C80 C81 H81 120.0 . . ?
C79 C80 H80 120.0 . . ?
C81 C80 C79 120.0 . . ?
C81 C80 H80 120.0 . . ?
C82 C85 H85A 109.5 . . ?
C82 C85 H85B 109.5 . . ?
C82 C85 H85C 109.5 . . ?
H85A C85 H85B 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
Si1 C86 H86A 109.5 . . ?
Si1 C86 H86B 109.5 . . ?
Si1 C86 H86C 109.5 . . ?
H86A C86 H86B 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
Si1 C87 H87A 109.5 . . ?
Si1 C87 H87B 109.5 . . ?
Si1 C87 H87C 109.5 . . ?
H87A C87 H87B 109.5 . . ?
H87A C87 H87C 109.5 . . ?
H87B C87 H87C 109.5 . . ?
Si1 C88 H88A 109.5 . . ?
Si1 C88 H88B 109.5 . . ?
Si1 C88 H88C 109.5 . . ?
H88A C88 H88B 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
Si2 C89 H89A 109.5 . . ?
Si2 C89 H89B 109.5 . . ?
Si2 C89 H89C 109.5 . . ?
H89A C89 H89B 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
Si2 C90 H90A 109.5 . . ?
Si2 C90 H90B 109.5 . . ?
Si2 C90 H90C 109.5 . . ?
H90A C90 H90B 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
Si2 C91 H91A 109.5 . . ?
Si2 C91 H91B 109.5 . . ?
Si2 C91 H91C 109.5 . . ?
H91A C91 H91B 109.5 . . ?
H91A C91 H91C 109.5 . . ?
H91B C91 H91C 109.5 . . ?
Si3 C92 H92A 109.5 . . ?
Si3 C92 H92B 109.5 . . ?
Si3 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
Si3 C93 H93A 109.5 . . ?
Si3 C93 H93B 109.5 . . ?
Si3 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
Si3 C94 H94A 109.5 . . ?
Si3 C94 H94B 109.5 . . ?
Si3 C94 H94C 109.5 . . ?
H94A C94 H94B 109.5 . . ?
H94A C94 H94C 109.5 . . ?
H94B C94 H94C 109.5 . . ?
Si4A C95 H95A 109.5 . . ?
Si4A C95 H95B 109.5 . . ?
Si4A C95 H95C 109.5 . . ?
Si4B C95 H95D 109.5 . . ?
Si4B C95 H95E 109.5 . . ?
Si4B C95 H95F 109.5 . . ?
H95D C95 H95E 109.5 . . ?
H95D C95 H95F 109.5 . . ?
H95E C95 H95F 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
O3 C98 H98A 110.1 . . ?
O3 C98 H98B 110.1 . . ?
O3 C98 C99 107.8(6) . . ?
H98A C98 H98B 108.5 . . ?
C99 C98 H98A 110.1 . . ?
C99 C98 H98B 110.1 . . ?
C98 C99 H99A 110.4 . . ?
C98 C99 H99B 110.4 . . ?
C98 C99 C100 106.6(7) . . ?
H99A C99 H99B 108.6 . . ?
C100 C99 H99A 110.4 . . ?
C100 C99 H99B 110.4 . . ?
C99 C100 H10A 111.4 . . ?
C99 C100 H10B 111.4 . . ?
H10A C100 H10B 109.3 . . ?
C101 C100 C99 101.9(7) . . ?
C101 C100 H10A 111.4 . . ?
C101 C100 H10B 111.4 . . ?
O3 C101 C100 106.5(6) . . ?
O3 C101 H10C 110.4 . . ?
O3 C101 H10D 110.4 . . ?
C100 C101 H10C 110.4 . . ?
C100 C101 H10D 110.4 . . ?
H10C C101 H10D 108.6 . . ?
O4 C1A H1AA 109.6 . . ?
O4 C1A H1AB 109.6 . . ?
O4 C1A C1B 110.1(11) . . ?
H1AA C1A H1AB 108.1 . . ?
C1B C1A H1AA 109.6 . . ?
C1B C1A H1AB 109.6 . . ?
C1A C1B H1BA 110.5 . . ?
C1A C1B H1BB 110.5 . . ?
C1A C1B C103 106.0(10) . . ?
H1BA C1B H1BB 108.7 . . ?
C103 C1B H1BA 110.5 . . ?
C103 C1B H1BB 110.5 . . ?
C23A C22A N2 121.2(9) . . ?
C23A C22A C27A 118.6(9) . . ?
C27A C22A N2 120.1(10) . . ?
C22A C23A H23A 120.3 . . ?
C22A C23A C24A 119.4(10) . . ?
C24A C23A H23A 120.3 . . ?
C23A C24A H24A 118.8 . . ?
C25A C24A C23A 122.4(10) . . ?
C25A C24A H24A 118.8 . . ?
C24A C25A C28A 122.6(10) . . ?
C26A C25A C24A 116.3(9) . . ?
C26A C25A C28A 121.1(11) . . ?
C25A C26A H26A 118.9 . . ?
C27A C26A C25A 122.1(10) . . ?
C27A C26A H26A 118.9 . . ?
C22A C27A H27A 119.4 . . ?
C26A C27A C22A 121.1(10) . . ?
C26A C27A H27A 119.4 . . ?
C25A C28A H28A 109.5 . . ?
C25A C28A H28B 109.5 . . ?
C25A C28A H28C 109.5 . . ?
H28A C28A H28B 109.5 . . ?
H28A C28A H28C 109.5 . . ?
H28B C28A H28C 109.5 . . ?
Si4A C96A H96A 109.5 . . ?
Si4A C96A H96B 109.5 . . ?
Si4A C96A H96C 109.5 . . ?
H96A C96A H96B 109.5 . . ?
H96A C96A H96C 109.5 . . ?
H96B C96A H96C 109.5 . . ?
Si4A C97A H97A 109.5 . . ?
Si4A C97A H97B 109.5 . . ?
Si4A C97A H97C 109.5 . . ?
H97A C97A H97B 109.5 . . ?
H97A C97A H97C 109.5 . . ?
H97B C97A H97C 109.5 . . ?
O4 C102 H10E 110.2 . . ?
O4 C102 H10F 110.2 . . ?
H10E C102 H10F 108.5 . . ?
C103 C102 O4 107.4(8) . . ?
C103 C102 H10E 110.2 . . ?
C103 C102 H10F 110.2 . . ?
C1B C103 H10G 112.6 . . ?
C1B C103 H10H 112.6 . . ?
C102 C103 C1B 95.9(10) . . ?
C102 C103 H10G 112.6 . . ?
C102 C103 H10H 112.6 . . ?
H10G C103 H10H 110.1 . . ?
H1CA C1C H1CB 109.3 . . ?
C1D C1C H1CA 111.4 . . ?
C1D C1C H1CB 111.4 . . ?
C104 C1C H1CA 111.4 . . ?
C104 C1C H1CB 111.4 . . ?
C104 C1C C1D 102(2) . . ?
O4 C1D C1C 98(2) . . ?
O4 C1D H1DA 112.2 . . ?
O4 C1D H1DB 112.2 . . ?
C1C C1D H1DA 112.2 . . ?
C1C C1D H1DB 112.2 . . ?
H1DA C1D H1DB 109.8 . . ?
C26B C25B C24B 120.0 . . ?
C26B C25B C28B 115(2) . . ?
C24B C25B C28B 125(2) . . ?
C25B C26B H26B 120.0 . . ?
C27B C26B C25B 120.0 . . ?
C27B C26B H26B 120.0 . . ?
C26B C27B H27B 120.0 . . ?
C26B C27B C22B 120.0 . . ?
C22B C27B H27B 120.0 . . ?
C27B C22B N2 126.8(14) . . ?
C23B C22B N2 113.0(14) . . ?
C23B C22B C27B 120.0 . . ?
C22B C23B H23B 120.0 . . ?
C24B C23B C22B 120.0 . . ?
C24B C23B H23B 120.0 . . ?
C25B C24B H24B 120.0 . . ?
C23B C24B C25B 120.0 . . ?
C23B C24B H24B 120.0 . . ?
C25B C28B H28D 109.5 . . ?
C25B C28B H28E 109.5 . . ?
C25B C28B H28F 109.5 . . ?
H28D C28B H28E 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
Si4B C96B H96D 109.5 . . ?
Si4B C96B H96E 109.5 . . ?
Si4B C96B H96F 109.5 . . ?
H96D C96B H96E 109.5 . . ?
H96D C96B H96F 109.5 . . ?
H96E C96B H96F 109.5 . . ?
Si4B C97B H97D 109.5 . . ?
Si4B C97B H97E 109.5 . . ?
Si4B C97B H97F 109.5 . . ?
H97D C97B H97E 109.5 . . ?
H97D C97B H97F 109.5 . . ?
H97E C97B H97F 109.5 . . ?
C1C C104 H10I 109.4 . . ?
C1C C104 H10J 109.4 . . ?
H10I C104 H10J 108.0 . . ?
C105 C104 C1C 111(3) . . ?
C105 C104 H10I 109.4 . . ?
C105 C104 H10J 109.4 . . ?
O4 C105 C104 111(3) . . ?
O4 C105 H10K 109.3 . . ?
O4 C105 H10L 109.3 . . ?
C104 C105 H10K 109.3 . . ?
C104 C105 H10L 109.3 . . ?
H10K C105 H10L 108.0 . . ?
C110 O6 C113 102.2(13) . . ?
O6 C110 H11A 109.5 . . ?
O6 C110 H11B 109.5 . . ?
H11A C110 H11B 108.1 . . ?
C111 C110 O6 110.5(13) . . ?
C111 C110 H11A 109.5 . . ?
C111 C110 H11B 109.5 . . ?
C110 C111 H11C 110.3 . . ?
C110 C111 H11D 110.3 . . ?
C110 C111 C112 107.0(15) . . ?
H11C C111 H11D 108.6 . . ?
C112 C111 H11C 110.3 . . ?
C112 C111 H11D 110.3 . . ?
C111 C112 H11E 110.2 . . ?
C111 C112 H11F 110.2 . . ?
H11E C112 H11F 108.5 . . ?
C113 C112 C111 107.3(15) . . ?
C113 C112 H11E 110.2 . . ?
C113 C112 H11F 110.2 . . ?
O6 C113 H11G 109.5 . . ?
O6 C113 H11H 109.5 . . ?
C112 C113 O6 110.7(13) . . ?
C112 C113 H11G 109.5 . . ?
C112 C113 H11H 109.5 . . ?
H11G C113 H11H 108.1 . . ?
C109 O5 C106 111.4(12) . . ?
O5 C106 H10M 110.6 . . ?
O5 C106 H10N 110.6 . . ?
O5 C106 C107 105.8(12) . . ?
H10M C106 H10N 108.7 . . ?
C107 C106 H10M 110.6 . . ?
C107 C106 H10N 110.6 . . ?
C106 C107 H10O 110.8 . . ?
C106 C107 H10P 110.8 . . ?
C106 C107 C108 104.6(11) . . ?
H10O C107 H10P 108.9 . . ?
C108 C107 H10O 110.8 . . ?
C108 C107 H10P 110.8 . . ?
C107 C108 H10Q 110.3 . . ?
C107 C108 H10R 110.3 . . ?
C107 C108 C109 107.3(11) . . ?
H10Q C108 H10R 108.5 . . ?
C109 C108 H10Q 110.3 . . ?
C109 C108 H10R 110.3 . . ?
O5 C109 C108 101.1(12) . . ?
O5 C109 H10S 111.6 . . ?
O5 C109 H10T 111.6 . . ?
C108 C109 H10S 111.6 . . ?
C108 C109 H10T 111.6 . . ?
H10S C109 H10T 109.4 . . ?
C117 O7 C114 119(2) . . ?
O7 C114 H11I 112.6 . . ?
O7 C114 H11J 112.6 . . ?
O7 C114 C115 96(2) . . ?
H11I C114 H11J 110.1 . . ?
C115 C114 H11I 112.6 . . ?
C115 C114 H11J 112.6 . . ?
C114 C115 H11K 109.8 . . ?
C114 C115 H11L 109.8 . . ?
H11K C115 H11L 108.2 . . ?
C116 C115 C114 109(2) . . ?
C116 C115 H11K 109.8 . . ?
C116 C115 H11L 109.8 . . ?
C115 C116 H11M 112.1 . . ?
C115 C116 H11N 112.1 . . ?
C115 C116 C117 98(2) . . ?
H11M C116 H11N 109.8 . . ?
C117 C116 H11M 112.1 . . ?
C117 C116 H11N 112.1 . . ?
O7 C117 C116 107(2) . . ?
O7 C117 H11O 110.2 . . ?
O7 C117 H11P 110.2 . . ?
C116 C117 H11O 110.2 . . ?
C116 C117 H11P 110.2 . . ?
H11O C117 H11P 108.5 . . ?

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
Sm1 Si2 N9 Si1 174.8(6) . . . . ?
Sm1 O3 C98 C99 -156.8(6) . . . . ?
Sm1 O3 C101 C100 141.3(5) . . . . ?
Sm1 N1 C1 N2 -11.5(5) . . . . ?
Sm1 N1 C1 C2 164.5(4) . . . . ?
Sm1 N1 C15 C20 -39.9(6) . . . . ?
Sm1 N1 C15 C16 132.8(4) . . . . ?
Sm1 N2 C1 N1 11.1(5) . . . . ?
Sm1 N2 C1 C2 -164.8(4) . . . . ?
Sm1 N2 C22A C23A -85.9(11) . . . . ?
Sm1 N2 C22A C27A 90.0(12) . . . . ?
Sm1 N2 C22B C27B 79(2) . . . . ?
Sm1 N2 C22B C23B -94.4(16) . . . . ?
Sm1 N5 C43 N6 2.8(5) . . . . ?
Sm1 N5 C43 C44 176.7(4) . . . . ?
Sm1 N5 C58 C59 124.9(5) . . . . ?
Sm1 N5 C58 C63 -53.3(6) . . . . ?
Sm1 N6 C43 N5 -2.9(5) . . . . ?
Sm1 N6 C43 C44 -176.6(4) . . . . ?
Sm1 N6 C65 C66 55.9(6) . . . . ?
Sm1 N6 C65 C70 -119.3(5) . . . . ?
Sm1 C1 C2 C7 -148.7(15) . . . . ?
Sm1 C1 C2 C3 36.4(19) . . . . ?
Sm2 Si4B N10 Si3 170.2(7) . . . . ?
Sm2 O4 C1A C1B 168.7(9) . . . . ?
Sm2 O4 C102 C103 -141.8(8) . . . . ?
Sm2 O4 C1D C1C -134(2) . . . . ?
Sm2 O4 C105 C104 122(2) . . . . ?
Sm2 N3 C14 N4 -6.9(6) . . . . ?
Sm2 N3 C14 C13 170.0(4) . . . . ?
Sm2 N3 C29 C34 -54.5(8) . . . . ?
Sm2 N3 C29 C30 129.2(5) . . . . ?
Sm2 N4 C14 N3 7.1(6) . . . . ?
Sm2 N4 C14 C13 -169.7(4) . . . . ?
Sm2 N4 C36 C37 -99.9(5) . . . . ?
Sm2 N4 C36 C41 77.9(6) . . . . ?
Sm2 N7 C57 N8 7.8(5) . . . . ?
Sm2 N7 C57 C56 -165.5(5) . . . . ?
Sm2 N7 C72 C73 -74.1(6) . . . . ?
Sm2 N7 C72 C77 99.3(5) . . . . ?
Sm2 N8 C57 N7 -8.3(6) . . . . ?
Sm2 N8 C57 C56 165.2(4) . . . . ?
Sm2 N8 C79 C84 -48.0(6) . . . . ?
Sm2 N8 C79 C80 125.7(4) . . . . ?
O1 C7 C2 C1 4.2(5) . . . . ?
O1 C7 C2 C3 179.0(5) . . . . ?
O1 C8 C9 C6 -0.8(4) . . . . ?
O1 C8 C9 C10 -179.7(4) . . . . ?
O2 C51 C56 C55 176.2(4) . . . . ?
O2 C51 C56 C57 -5.0(5) . . . . ?
O3 C98 C99 C100 13.3(11) . . . . ?
O4 C1A C1B C103 -22.0(16) . . . . ?
O4 C102 C103 C1B -39.5(12) . . . . ?
N1 C1 C2 C7 134.3(5) . . . . ?
N1 C1 C2 C3 -40.7(6) . . . . ?
N1 C15 C16 C17 -172.5(4) . . . . ?
N2 C1 C2 C7 -50.2(7) . . . . ?
N2 C1 C2 C3 134.9(5) . . . . ?
N2 C22A C23A C24A 174.5(11) . . . . ?
N2 C22A C27A C26A -176.0(11) . . . . ?
N2 C22B C23B C24B 174(2) . . . . ?
N3 C29 C34 C33 -176.4(5) . . . . ?
N3 C29 C30 C31 176.3(5) . . . . ?
N5 C43 C44 C45 -83.4(5) . . . . ?
N5 C43 C44 C49 95.6(6) . . . . ?
N5 C58 C63 C62 178.3(4) . . . . ?
N6 C43 C44 C45 89.9(6) . . . . ?
N6 C43 C44 C49 -91.1(6) . . . . ?
N6 C65 C70 C69 175.1(4) . . . . ?
N7 C72 C77 C76 -173.1(4) . . . . ?
N8 C79 C84 C83 173.7(4) . . . . ?
N8 C79 C80 C81 -173.5(4) . . . . ?
C1 N1 C15 C20 156.1(5) . . . . ?
C1 N1 C15 C16 -31.2(7) . . . . ?
C1 N2 C22A C23A 119.0(10) . . . . ?
C1 N2 C22A C27A -65.1(13) . . . . ?
C1 N2 C22B C27B -50(2) . . . . ?
C1 N2 C22B C23B 135.8(10) . . . . ?
C1 C2 C3 C4 175.1(4) . . . . ?
C6 C7 C2 C1 -174.8(4) . . . . ?
C6 C7 C2 C3 0.0 . . . . ?
C6 C9 C10 C11 -178.5(5) . . . . ?
C7 O1 C8 C13 179.5(3) . . . . ?
C7 O1 C8 C9 -0.9(4) . . . . ?
C7 C6 C5 C4 0.0 . . . . ?
C7 C6 C9 C8 2.0(3) . . . . ?
C7 C6 C9 C10 -179.3(3) . . . . ?
C7 C2 C3 C4 0.0 . . . . ?
C2 C3 C4 C5 0.0 . . . . ?
C3 C4 C5 C6 0.0 . . . . ?
C5 C6 C7 O1 -179.2(4) . . . . ?
C5 C6 C7 C2 0.0 . . . . ?
C5 C6 C9 C8 177.7(3) . . . . ?
C5 C6 C9 C10 -3.7(7) . . . . ?
C13 C8 C9 C6 178.9(4) . . . . ?
C13 C8 C9 C10 0.0 . . . . ?
C8 O1 C7 C6 2.3(4) . . . . ?
C8 O1 C7 C2 -176.8(3) . . . . ?
C8 C13 C12 C11 0.0 . . . . ?
C8 C13 C14 N3 121.4(5) . . . . ?
C8 C13 C14 N4 -62.0(7) . . . . ?
C8 C9 C10 C11 0.0 . . . . ?
C9 C6 C7 O1 -2.7(4) . . . . ?
C9 C6 C7 C2 176.4(4) . . . . ?
C9 C6 C5 C4 -175.1(5) . . . . ?
C9 C10 C11 C12 0.0 . . . . ?
C10 C11 C12 C13 0.0 . . . . ?
C12 C13 C8 O1 179.7(4) . . . . ?
C12 C13 C8 C9 0.0 . . . . ?
C12 C13 C14 N3 -56.0(7) . . . . ?
C12 C13 C14 N4 120.6(5) . . . . ?
C14 N3 C29 C34 123.4(5) . . . . ?
C14 N3 C29 C30 -52.9(7) . . . . ?
C14 N4 C36 C37 109.0(5) . . . . ?
C14 N4 C36 C41 -73.2(6) . . . . ?
C14 C13 C8 O1 2.2(5) . . . . ?
C14 C13 C8 C9 -177.4(4) . . . . ?
C14 C13 C12 C11 177.5(4) . . . . ?
C20 C15 C16 C17 0.0 . . . . ?
C15 N1 C1 Sm1 168.9(6) . . . . ?
C15 N1 C1 N2 157.4(5) . . . . ?
C15 N1 C1 C2 -26.6(8) . . . . ?
C15 C20 C19 C18 0.0 . . . . ?
C15 C16 C17 C18 0.0 . . . . ?
C16 C17 C18 C19 0.0 . . . . ?
C16 C17 C18 C21 176.8(6) . . . . ?
C17 C18 C19 C20 0.0 . . . . ?
C19 C20 C15 N1 173.0(4) . . . . ?
C19 C20 C15 C16 0.0 . . . . ?
C21 C18 C19 C20 -176.8(6) . . . . ?
C29 N3 C14 Sm2 -178.9(6) . . . . ?
C29 N3 C14 N4 174.3(5) . . . . ?
C29 N3 C14 C13 -8.9(8) . . . . ?
C29 C34 C33 C32 0.0 . . . . ?
C34 C29 C30 C31 0.0 . . . . ?
C34 C33 C32 C31 0.0 . . . . ?
C34 C33 C32 C35 176.3(6) . . . . ?
C33 C32 C31 C30 0.0 . . . . ?
C32 C31 C30 C29 0.0 . . . . ?
C30 C29 C34 C33 0.0 . . . . ?
C35 C32 C31 C30 -176.4(6) . . . . ?
C37 C38 C39 C40 0.0 . . . . ?
C37 C38 C39 C42 179.9(6) . . . . ?
C38 C37 C36 N4 177.8(4) . . . . ?
C38 C37 C36 C41 0.0 . . . . ?
C38 C39 C40 C41 0.0 . . . . ?
C39 C40 C41 C36 0.0 . . . . ?
C40 C41 C36 N4 -177.8(4) . . . . ?
C40 C41 C36 C37 0.0 . . . . ?
C36 N4 C14 Sm2 161.0(6) . . . . ?
C36 N4 C14 N3 168.1(5) . . . . ?
C36 N4 C14 C13 -8.8(8) . . . . ?
C36 C37 C38 C39 0.0 . . . . ?
C42 C39 C40 C41 -179.9(6) . . . . ?
C43 N5 C58 C59 -58.9(6) . . . . ?
C43 N5 C58 C63 122.9(5) . . . . ?
C43 N6 C65 C66 -122.3(5) . . . . ?
C43 N6 C65 C70 62.5(6) . . . . ?
C43 C44 C49 O2 2.1(5) . . . . ?
C43 C44 C49 C48 -179.0(4) . . . . ?
C48 C47 C46 C45 0.0 . . . . ?
C48 C52 C51 O2 -1.2(3) . . . . ?
C48 C52 C51 C56 175.5(3) . . . . ?
C47 C48 C49 O2 179.1(4) . . . . ?
C47 C48 C49 C44 0.0 . . . . ?
C47 C48 C52 C53 -2.6(6) . . . . ?
C47 C48 C52 C51 -177.1(3) . . . . ?
C47 C46 C45 C44 0.0 . . . . ?
C46 C45 C44 C43 179.0(4) . . . . ?
C46 C45 C44 C49 0.0 . . . . ?
C45 C44 C49 O2 -178.9(4) . . . . ?
C45 C44 C49 C48 0.0 . . . . ?
C49 O2 C51 C52 2.2(4) . . . . ?
C49 O2 C51 C56 -174.2(3) . . . . ?
C49 C48 C47 C46 0.0 . . . . ?
C49 C48 C52 C53 174.3(3) . . . . ?
C49 C48 C52 C51 -0.2(3) . . . . ?
C54 C53 C52 C48 -173.8(5) . . . . ?
C54 C53 C52 C51 0.0 . . . . ?
C53 C54 C55 C56 0.0 . . . . ?
C53 C52 C51 O2 -176.7(4) . . . . ?
C53 C52 C51 C56 0.0 . . . . ?
C52 C48 C47 C46 176.5(5) . . . . ?
C52 C48 C49 O2 1.6(3) . . . . ?
C52 C48 C49 C44 -177.5(3) . . . . ?
C52 C51 C56 C55 0.0 . . . . ?
C52 C51 C56 C57 178.8(4) . . . . ?
C51 O2 C49 C48 -2.3(4) . . . . ?
C51 O2 C49 C44 176.7(3) . . . . ?
C51 C56 C55 C54 0.0 . . . . ?
C51 C56 C57 Sm2 -161.8(16) . . . . ?
C51 C56 C57 N7 -59.7(7) . . . . ?
C51 C56 C57 N8 127.4(5) . . . . ?
C55 C54 C53 C52 0.0 . . . . ?
C55 C56 C57 Sm2 17.1(19) . . . . ?
C55 C56 C57 N7 119.2(5) . . . . ?
C55 C56 C57 N8 -53.7(6) . . . . ?
C57 N7 C72 C73 142.2(5) . . . . ?
C57 N7 C72 C77 -44.5(7) . . . . ?
C57 N8 C79 C84 146.2(5) . . . . ?
C57 N8 C79 C80 -40.2(7) . . . . ?
C57 C56 C55 C54 -178.9(4) . . . . ?
C62 C61 C60 C59 0.0 . . . . ?
C61 C62 C63 C58 0.0 . . . . ?
C61 C60 C59 C58 0.0 . . . . ?
C60 C59 C58 N5 -178.2(4) . . . . ?
C60 C59 C58 C63 0.0 . . . . ?
C59 C58 C63 C62 0.0 . . . . ?
C58 N5 C43 Sm1 -177.8(6) . . . . ?
C58 N5 C43 N6 -174.9(5) . . . . ?
C58 N5 C43 C44 -1.0(8) . . . . ?
C63 C62 C61 C60 0.0 . . . . ?
C63 C62 C61 C64 -178.7(5) . . . . ?
C64 C61 C60 C59 178.7(5) . . . . ?
C69 C68 C67 C66 0.0 . . . . ?
C68 C69 C70 C65 0.0 . . . . ?
C68 C67 C66 C65 0.0 . . . . ?
C67 C66 C65 N6 -175.3(4) . . . . ?
C67 C66 C65 C70 0.0 . . . . ?
C66 C65 C70 C69 0.0 . . . . ?
C65 N6 C43 Sm1 178.9(6) . . . . ?
C65 N6 C43 N5 176.0(5) . . . . ?
C65 N6 C43 C44 2.2(8) . . . . ?
C70 C69 C68 C67 0.0 . . . . ?
C70 C69 C68 C71 -175.6(5) . . . . ?
C71 C68 C67 C66 175.7(5) . . . . ?
C73 C72 C77 C76 0.0 . . . . ?
C72 N7 C57 Sm2 156.9(6) . . . . ?
C72 N7 C57 N8 164.7(5) . . . . ?
C72 N7 C57 C56 -8.7(8) . . . . ?
C72 C73 C74 C75 0.0 . . . . ?
C72 C77 C76 C75 0.0 . . . . ?
C77 C76 C75 C74 0.0 . . . . ?
C77 C76 C75 C78 177.4(6) . . . . ?
C76 C75 C74 C73 0.0 . . . . ?
C74 C73 C72 N7 173.6(4) . . . . ?
C74 C73 C72 C77 0.0 . . . . ?
C78 C75 C74 C73 -177.4(6) . . . . ?
C79 N8 C57 Sm2 170.2(6) . . . . ?
C79 N8 C57 N7 161.9(5) . . . . ?
C79 N8 C57 C56 -24.7(8) . . . . ?
C79 C84 C83 C82 0.0 . . . . ?
C84 C79 C80 C81 0.0 . . . . ?
C84 C83 C82 C81 0.0 . . . . ?
C84 C83 C82 C85 -176.0(6) . . . . ?
C83 C82 C81 C80 0.0 . . . . ?
C82 C81 C80 C79 0.0 . . . . ?
C80 C79 C84 C83 0.0 . . . . ?
C85 C82 C81 C80 176.0(5) . . . . ?
C86 Si1 N9 Sm1 9.0(5) . . . . ?
C86 Si1 N9 Si2 -165.6(4) . . . . ?
C87 Si1 N9 Sm1 -109.2(4) . . . . ?
C87 Si1 N9 Si2 76.2(5) . . . . ?
C88 Si1 N9 Sm1 129.6(4) . . . . ?
C88 Si1 N9 Si2 -45.0(6) . . . . ?
C89 Si2 N9 Sm1 23.7(5) . . . . ?
C89 Si2 N9 Si1 -161.5(4) . . . . ?
C90 Si2 N9 Sm1 -93.8(4) . . . . ?
C90 Si2 N9 Si1 81.0(5) . . . . ?
C91 Si2 N9 Sm1 144.1(5) . . . . ?
C91 Si2 N9 Si1 -41.1(6) . . . . ?
C92 Si3 N10 Sm2 16.9(5) . . . . ?
C92 Si3 N10 Si4A -170.8(6) . . . . ?
C92 Si3 N10 Si4B -152.8(5) . . . . ?
C93 Si3 N10 Sm2 -103.7(4) . . . . ?
C93 Si3 N10 Si4A 68.6(6) . . . . ?
C93 Si3 N10 Si4B 86.6(6) . . . . ?
C94 Si3 N10 Sm2 135.4(4) . . . . ?
C94 Si3 N10 Si4A -52.3(7) . . . . ?
C94 Si3 N10 Si4B -34.3(7) . . . . ?
C95 Si4A N10 Sm2 -11.2(8) . . . . ?
C95 Si4A N10 Si3 175.9(5) . . . . ?
C95 Si4B N10 Sm2 17.2(7) . . . . ?
C95 Si4B N10 Si3 -172.7(5) . . . . ?
C98 O3 C101 C100 -21.6(8) . . . . ?
C98 C99 C100 C101 -25.2(10) . . . . ?
C99 C100 C101 O3 28.3(8) . . . . ?
C101 O3 C98 C99 5.1(10) . . . . ?
C1A O4 C102 C103 29.1(13) . . . . ?
C1A C1B C103 C102 36.7(14) . . . . ?
C22A N2 C1 Sm1 162.4(9) . . . . ?
C22A N2 C1 N1 173.5(8) . . . . ?
C22A N2 C1 C2 -2.4(11) . . . . ?
C22A C23A C24A C25A 2.0(15) . . . . ?
C23A C22A C27A C26A 0.0(15) . . . . ?
C23A C24A C25A C26A -1.1(15) . . . . ?
C23A C24A C25A C28A 177.4(10) . . . . ?
C24A C25A C26A C27A -0.4(15) . . . . ?
C25A C26A C27A C22A 0.9(16) . . . . ?
C27A C22A C23A C24A -1.4(14) . . . . ?
C28A C25A C26A C27A -178.9(11) . . . . ?
C96A Si4A N10 Sm2 -128.9(10) . . . . ?
C96A Si4A N10 Si3 58.2(12) . . . . ?
C97A Si4A N10 Sm2 110.0(10) . . . . ?
C97A Si4A N10 Si3 -62.9(11) . . . . ?
C102 O4 C1A C1B -3.6(14) . . . . ?
C1C C104 C105 O4 12(4) . . . . ?
C1D O4 C105 C104 -6(4) . . . . ?
C1D C1C C104 C105 -11(4) . . . . ?
C25B C26B C27B C22B 0.0 . . . . ?
C26B C25B C24B C23B 0.0 . . . . ?
C26B C27B C22B N2 -173(3) . . . . ?
C26B C27B C22B C23B 0.0 . . . . ?
C27B C22B C23B C24B 0.0 . . . . ?
C22B N2 C1 Sm1 149.2(12) . . . . ?
C22B N2 C1 N1 160.3(12) . . . . ?
C22B N2 C1 C2 -15.6(13) . . . . ?
C22B C23B C24B C25B 0.0 . . . . ?
C24B C25B C26B C27B 0.0 . . . . ?
C28B C25B C26B C27B -180(2) . . . . ?
C28B C25B C24B C23B 180(3) . . . . ?
C96B Si4B N10 Sm2 -99.4(8) . . . . ?
C96B Si4B N10 Si3 70.8(9) . . . . ?
C97B Si4B N10 Sm2 134.5(8) . . . . ?
C97B Si4B N10 Si3 -55.4(9) . . . . ?
C104 C1C C1D O4 7(3) . . . . ?
C105 O4 C1D C1C -1(4) . . . . ?
O6 C110 C111 C112 -1(2) . . . . ?
C110 O6 C113 C112 14.5(18) . . . . ?
C110 C111 C112 C113 10(2) . . . . ?
C111 C112 C113 O6 -15(2) . . . . ?
C113 O6 C110 C111 -7.4(18) . . . . ?
O5 C106 C107 C108 -23.4(15) . . . . ?
C106 O5 C109 C108 -27.7(16) . . . . ?
C106 C107 C108 C109 7.1(15) . . . . ?
C107 C108 C109 O5 11.7(15) . . . . ?
C109 O5 C106 C107 34.0(16) . . . . ?
O7 C114 C115 C116 -26(3) . . . . ?
C114 O7 C117 C116 12(3) . . . . ?
C114 C115 C116 C117 33(3) . . . . ?
C115 C116 C117 O7 -27(2) . . . . ?
C117 O7 C114 C115 9(3) . . . . ?

_shelx_SHELXL_version_number     2014/7
_olex2_submission_special_instructions 'No special instructions were received'
