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

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

data_a
_database_code_depnum_ccdc_archive 'CCDC 1517974'
_audit_update_record             
;
2017-07-10 deposited with the CCDC.
2017-09-19 downloaded from the CCDC.
;

_vrf_PLAT413_a                   
;
PROBLEM: Short Inter XH3 .. XHn H4B .. H12 .. 1.81 Ang.
RESPONSE: The appearance of short contacts is related to the 
strong disorder of EtOH and dioxane molecules. 
;



_vrf_PLAT201_a                   
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) ....... 9 Report
RESPONSE: Almost all EtOH molecules are disordered. In the case of
some of them it was impossible to resolve the disorder and refine
the splitted positions. 
;

_vrf_PLAT220_a                   
;
PROBLEM: Non-Solvent Resd 1 C Ueq(max)/Ueq(min) Range 6.2 Ratio
RESPONSE: This is due to high intensity of thermal motion of Ph
groups. Nevertheless we decided to use anisotropic approximation 
in refinement of Ph groups because the results was considerably better
as compared to model with splitted positions of carbon atoms.
;

_vrf_PLAT341_a                   
;
PROBLEM: Low Bond Precision on C-C Bonds ............... 0.02657 Ang.
RESPONSE: The reason is the disorder of some molecular fragments.
;

_vrf_PLAT420_a                   
;
PROBLEM: D-H Without Acceptor *O22 -- *H22 ... Please Check
RESPONSE: The hydrogen atoms was added to establish the 
chemical composition . 
;



_audit_creation_date             2016-11-18
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.11.07 svn.r3352 for OlexSys, GUI svn.r5261)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         'C84 H92 Cu4 Na4 O30 Si12, 0.5(C2 H6 O)'
_chemical_formula_sum            'C85 H95 Cu4 Na4 O30.50 Si12'
_chemical_formula_weight         2287.80
_chemical_absolute_configuration ?
_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 0.0181 0.0091 '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'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 '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           9
_space_group_name_H-M_alt        'C 1 c 1'
_space_group_name_Hall           'C -2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'

_cell_length_a                   39.0472(11)
_cell_length_b                   12.7721(3)
_cell_length_c                   28.8454(14)
_cell_angle_alpha                90
_cell_angle_beta                 131.7610(10)
_cell_angle_gamma                90
_cell_volume                     10730.7(7)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9990
_cell_measurement_temperature    120
_cell_measurement_theta_max      66.24
_cell_measurement_theta_min      3.03
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    2.947
_exptl_absorpt_correction_T_max  0.4657
_exptl_absorpt_correction_T_min  0.2906
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1094 before and 0.0499 after correction.
The Ratio of minimum to maximum transmission is 0.6240.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.416
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             4708
_exptl_crystal_recrystallization_method ?
_exptl_crystal_size_max          0.34
_exptl_crystal_size_mid          0.21
_exptl_crystal_size_min          0.15
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0317
_diffrn_reflns_av_unetI/netI     0.0431
_diffrn_reflns_Laue_measured_fraction_full 0.939
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -46
_diffrn_reflns_limit_k_max       14
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            26975
_diffrn_reflns_point_group_measured_fraction_full 0.939
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         66.237
_diffrn_reflns_theta_min         3.034
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.939
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'sealed tube'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.999
_reflns_Friedel_fraction_full    0.939
_reflns_Friedel_fraction_max     0.969
_reflns_number_gt                10995
_reflns_number_total             13525
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    ?
_refine_diff_density_max         2.025
_refine_diff_density_min         -1.080
_refine_diff_density_rms         0.128
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.49(9)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.086
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     953
_refine_ls_number_reflns         13525
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.0995
_refine_ls_R_factor_gt           0.0809
_refine_ls_restrained_S_all      1.087
_refine_ls_shift/su_max          0.006
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0532P)²+150.6861P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1864
_refine_ls_wR_factor_ref         0.2020
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Others
 Fixed Sof: O22(0.5) H22(0.5) C9(0.5) H9A(0.5) H9B(0.5) C10(0.5) H10A(0.5)
 H10B(0.5) H10C(0.5) C34(0.5) C19(0.5) H19(0.5) C20(0.5) H20(0.5) C23(0.5)
 H23(0.5) C21(0.5) H21(0.5) C22(0.5) H22A(0.5) O24(0.5) H24(0.5) C7(0.5)
 H7A(0.5) H7B(0.5) C8(0.5) H8A(0.5) H8B(0.5) H8C(0.5) O25(0.5) H25(0.5)
 C38(0.5) C14(0.5) H14(0.5) C13(0.5) H13(0.5) C39(0.5) H39(0.5) C12(0.5)
 H12(0.5) C11(0.5) H11(0.5) C1(0.5) H1A(0.5) H1B(0.5) C2(0.5) H2A(0.5) H2B(0.5)
 H2C(0.5) O42(0.5) H42(0.5) C5(0.5) H5A(0.5) H5B(0.5) C6(0.5) H6A(0.5) H6B(0.5)
 H6C(0.5) O44(0.5) H44(0.5) C97(0.5) H97A(0.5) H97B(0.5) C98(0.5) H98A(0.5)
 H98B(0.5) H98C(0.5) O45(0.5) H45A(0.5) C99(0.5) H99A(0.5) H99B(0.5) C100(0.5)
 H10D(0.5) H10E(0.5) H10F(0.5) C41(0.5) C18(0.5) H18(0.5) C17(0.5) H17(0.5)
 C40(0.5) H40(0.5) C16(0.5) H16(0.5) C15(0.5) H15(0.5) C37(0.5) C26(0.5)
 H26(0.5) C25(0.5) H25A(0.5) C36(0.5) H36(0.5) C24(0.5) H24A(0.5) C4AA(0.5)
 H4AA(0.5) O43(0.5) H43A(0.5) C95(0.5) H95A(0.5) H95B(0.5) C96(0.5) H96A(0.5)
 H96B(0.5) H96C(0.5)
 Fixed Uiso: O22(0.1) H22(0.15) C9(0.15) H9A(0.18) H9B(0.18) C10(0.1)
 H10A(0.15) H10B(0.15) H10C(0.15) C34(0.15) H19(0.075) C20(0.15) H20(0.18)
 H23(0.076) H21(0.083) H22A(0.075) O24(0.15) H24(0.225) C7(0.1) H7A(0.12)
 H7B(0.12) C8(0.1) H8A(0.15) H8B(0.15) H8C(0.15) H25(0.129) O31(0.15) O30(0.15)
 C33(0.15) H33A(0.18) H33B(0.18) C5AA(0.15) H5AA(0.18) H5AB(0.18) C31(0.15)
 H31A(0.18) H31B(0.18) C32(0.15) H32A(0.18) H32B(0.18) H35(0.161) H3A(0.184)
 H3B(0.184) H4A(0.151) H4B(0.151) H4C(0.151) C14(0.15) H14(0.18) H13(0.096)
 C39(0.15) H39(0.18) C12(0.15) H12(0.18) H11(0.107) H1A(0.072) H1B(0.072)
 H2A(0.125) H2B(0.125) H2C(0.125) H42(0.154) C5(0.104) H5A(0.125) H5B(0.125)
 H6A(0.126) H6B(0.126) H6C(0.126) H44(0.144) C97(0.15) H97A(0.18) H97B(0.18)
 C98(0.15) H98A(0.225) H98B(0.225) H98C(0.225) H45A(0.22) C99(0.15) H99A(0.18)
 H99B(0.18) C100(0.15) H10D(0.225) H10E(0.225) H10F(0.225) C18(0.15) H18(0.18)
 H17(0.093) C40(0.15) H40(0.18) C16(0.15) H16(0.18) H15(0.037) C26(0.1)
 H26(0.12) H25A(0.06) H36(0.063) H24A(0.109) H4AA(0.047) H48(0.067) H49(0.071)
 H50(0.075) H51(0.068) H52(0.062) H82(0.087) H81(0.122) H80(0.088) H79(0.088)
 H78(0.059) H6AA(0.096) H2AA(0.097) H1AA(0.112) H0AA(0.158) H7AA(0.106)
 H46(0.101) H42A(0.131) H43(0.101) H44A(0.1) H45(0.142) H58(0.118) H54(0.071)
 H55(0.097) H56(0.13) H57(0.162) H64(0.081) H63(0.118) H62(0.121) H61(0.169)
 H60(0.094) H70(0.083) H69(0.108) H68(0.107) H67(0.134) H66(0.08) H75(0.076)
 H74(0.076) H73(0.083) H72(0.068) H76(0.104) H84(0.057) H85(0.075) H86(0.083)
 H87(0.086) H88(0.071) H94(0.149) H93(0.182) H92(0.135) H91(0.153) H90(0.113)
 H43A(0.178) H95A(0.088) H95B(0.088) H96A(0.154) H96B(0.154) H96C(0.154)
 Fixed X: H22(0.8966) H9A(0.9369) H9B(0.9064) H10A(0.9771) H10B(0.9409)
 H10C(0.9749) H19(0.503) H20(0.4773) H23(0.5304) H21(0.6091) H22A(0.6349)
 H24(0.4908) H7A(0.4162) H7B(0.4553) H8A(0.4111) H8B(0.4361) H8C(0.3868)
 H25(0.6292) H33A(0.7333) H33B(0.753) H5AA(0.7252) H5AB(0.7587) H31A(0.6245)
 H31B(0.6452) H32A(0.6183) H32B(0.6513) H35(0.6984) H3A(0.7763) H3B(0.7636)
 H4A(0.6918) H4B(0.7336) H4C(0.7063) H14(0.8666) H13(0.8966) H39(0.8506)
 H12(0.7746) H11(0.7446) H1A(0.6119) H1B(0.6088) H2A(0.6923) H2B(0.6844)
 H2C(0.686) H42(0.4687) H5A(0.444) H5B(0.4096) H6A(0.3935) H6B(0.4428)
 H6C(0.4041) H44(0.8985) H97A(0.9026) H97B(0.9453) H98A(0.8938) H98B(0.9205)
 H98C(0.9485) H45A(0.5039) H99A(0.4197) H99B(0.4353) H10D(0.4616) H10E(0.415)
 H10F(0.4143) H18(0.817) H17(0.8365) H40(0.8184) H16(0.7807) H15(0.7611)
 H26(0.6109) H25A(0.5983) H36(0.5619) H24A(0.538) H4AA(0.5507) H48(0.6542)
 H49(0.6551) H50(0.7046) H51(0.7532) H52(0.7519) H82(0.5347) H81(0.5216)
 H80(0.5628) H79(0.6171) H78(0.6302) H6AA(0.8306) H2AA(0.8466) H1AA(0.8945)
 H0AA(0.9104) H7AA(0.8785) H46(0.8791) H42A(0.8007) H43(0.8481) H44A(0.9109)
 H45(0.9264) H58(0.578) H54(0.5446) H55(0.5022) H56(0.4978) H57(0.5356)
 H64(0.5293) H63(0.4797) H62(0.4634) H61(0.4968) H60(0.5464) H70(0.4917)
 H69(0.4454) H68(0.465) H67(0.5309) H66(0.5772) H75(0.7631) H74(0.811)
 H73(0.8475) H72(0.836) H76(0.7516) H84(0.6233) H85(0.6209) H86(0.6698)
 H87(0.7212) H88(0.7237) H94(0.8353) H93(0.8775) H92(0.8786) H91(0.8373)
 H90(0.7951) H43A(0.918) H95A(0.9544) H95B(0.9669) H96A(0.9983) H96B(1.025)
 H96C(0.9879)
 Fixed Y: H22(-0.1655) H9A(-0.0329) H9B(-0.1053) H10A(-0.188) H10B(-0.2565)
 H10C(-0.1785) H19(-0.2825) H20(-0.3808) H23(-0.458) H21(-0.4369) H22A(-0.3385)
 H24(0.1532) H7A(0.1862) H7B(0.267) H8A(0.3842) H8B(0.344) H8C(0.2983) H25(-
 0.2741) H33A(0.0927) H33B(0.076) H5AA(-0.0962) H5AB(-0.0804) H31A(-0.0798)
 H31B(-0.0952) H32A(0.0759) H32B(0.0928) H35(-0.2868) H3A(-0.3636) H3B(-0.2451)
 H4A(-0.3883) H4B(-0.4024) H4C(-0.2938) H14(-0.2279) H13(-0.3396) H39(-0.4711)
 H12(-0.4911) H11(-0.3794) H1A(-0.4093) H1B(-0.3371) H2A(-0.3332) H2B(-0.4317)
 H2C(-0.3159) H42(0.0637) H5A(-0.1355) H5B(-0.0524) H6A(0.0239) H6B(-0.0028)
 H6C(-0.0916) H44(-0.1073) H97A(-0.0343) H97B(-0.0698) H98A(-0.237) H98B(-
 0.1723) H98C(-0.2262) H45A(0.2134) H99A(0.1372) H99B(0.1799) H10D(0.3329)
 H10E(0.2963) H10F(0.3346) H18(-0.2025) H17(-0.3233) H40(-0.5005) H16(-0.5569)
 H15(-0.4362) H26(-0.4312) H25A(-0.5502) H36(-0.4951) H24A(-0.321) H4AA(-0.202)
 H48(0.2667) H49(0.445) H50(0.5144) H51(0.4018) H52(0.2244) H82(-0.4417) H81(-
 0.6224) H80(-0.7284) H79(-0.6537) H78(-0.473) H6AA(0.0128) H2AA(0.2064)
 H1AA(0.3144) H0AA(0.2716) H7AA(0.1208) H46(-0.1916) H42A(-0.4443) H43(-0.5495)
 H44A(-0.4757) H45(-0.2968) H58(0.2386) H54(-0.0033) H55(0.1108) H56(0.2887)
 H57(0.3526) H64(0.2016) H63(0.3076) H62(0.2657) H61(0.1178) H60(0.0118) H70(-
 0.1999) H69(-0.3089) H68(-0.4851) H67(-0.5524) H66(-0.4435) H75(-0.6503) H74(-
 0.7261) H73(-0.6206) H72(-0.4392) H76(-0.469) H84(0.2198) H85(0.4002)
 H86(0.5129) H87(0.4452) H88(0.2648) H94(-0.0077) H93(0.1013) H92(0.2823)
 H91(0.3543) H90(0.2453) H43A(-0.4731) H95A(-0.4506) H95B(-0.5409) H96A(-0.333)
 H96B(-0.4349) H96C(-0.3796)
 Fixed Z: H22(1.0969) H9A(1.083) H9B(1.0219) H10A(1.0935) H10B(1.0897)
 H10C(1.1469) H19(0.5896) H20(0.5031) H23(0.5005) H21(0.5844) H22A(0.6709)
 H24(0.6819) H7A(0.5899) H7B(0.6089) H8A(0.6036) H8B(0.6723) H8C(0.6139)
 H25(1.0087) H33A(0.7085) H33B(0.6748) H5AA(0.6489) H5AB(0.7226) H31A(0.6205)
 H31B(0.5881) H32A(0.5727) H32B(0.6463) H35(0.719) H3A(0.7566) H3B(0.7317)
 H4A(0.6549) H4B(0.6571) H4C(0.6346) H14(1.2143) H13(1.2981) H39(1.2887)
 H12(1.1954) H11(1.1116) H1A(1.0325) H1B(1.0758) H2A(1.1) H2B(1.1263)
 H2C(1.149) H42(0.7497) H5A(0.7263) H5B(0.6721) H6A(0.7253) H6B(0.7912)
 H6C(0.7535) H44(1.1135) H97A(1.1993) H97B(1.2064) H98A(1.1945) H98B(1.2577)
 H98C(1.2416) H45A(0.6633) H99A(0.5967) H99B(0.5608) H10D(0.6389) H10E(0.6215)
 H10F(0.5681) H18(1.2153) H17(1.2907) H40(1.2649) H16(1.1638) H15(1.0885)
 H26(0.703) H25A(0.6312) H36(0.5303) H24A(0.5011) H4AA(0.5729) H48(0.8052)
 H49(0.7909) H50(0.7813) H51(0.7833) H52(0.7956) H82(0.6942) H81(0.684)
 H80(0.7726) H79(0.8713) H78(0.8815) H6AA(0.8422) H2AA(0.9668) H1AA(0.9657)
 H0AA(0.9028) H7AA(0.8411) H46(0.9273) H42A(0.8876) H43(0.8841) H44A(0.9022)
 H45(0.9238) H58(0.6868) H54(0.5722) H55(0.4871) H56(0.5018) H57(0.6017)
 H64(0.8259) H63(0.8244) H62(0.887) H61(0.9511) H60(0.9526) H70(0.8568)
 H69(0.8606) H68(0.8882) H67(0.9122) H66(0.9084) H75(0.9221) H74(1.0211)
 H73(1.1091) H72(1.0981) H76(0.9111) H84(0.9951) H85(1.007) H86(1.0105)
 H87(1.0021) H88(0.9903) H94(1.2183) H93(1.3056) H92(1.294) H91(1.1949)
 H90(1.1075) H43A(1.0957) H95A(1.0442) H95B(1.0921) H96A(1.1191) H96B(1.161)
 H96C(1.1602)
;
_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
O22 O 0.8887(10) -0.115(3) 1.0728(14) 0.100 Uiso 0.5 1 d . . P A -2
H22 H 0.8966 -0.1655 1.0969 0.150 Uiso 0.5 1 calc GR . P A -2
C9 C 0.9217(15) -0.102(3) 1.066(2) 0.150 Uiso 0.5 1 d G . P A -2
H9A H 0.9369 -0.0329 1.0830 0.180 Uiso 0.5 1 calc R . P A -2
H9B H 0.9064 -0.1053 1.0219 0.180 Uiso 0.5 1 calc R . P A -2
C10 C 0.9567(12) -0.189(3) 1.102(2) 0.100 Uiso 0.5 1 d G . P A -2
H10A H 0.9771 -0.1880 1.0935 0.150 Uiso 0.5 1 calc GR . P A -2
H10B H 0.9409 -0.2565 1.0897 0.150 Uiso 0.5 1 calc GR . P A -2
H10C H 0.9749 -0.1785 1.1469 0.150 Uiso 0.5 1 calc GR . P A -2
C34 C 0.5714(10) -0.301(2) 0.6384(11) 0.150 Uiso 0.5 1 d . . P B -2
C19 C 0.5246(9) -0.314(2) 0.5886(13) 0.062(8) Uiso 0.5 1 d G . P B -2
H19 H 0.5030 -0.2825 0.5896 0.075 Uiso 0.5 1 calc R . P B -2
C20 C 0.5093(7) -0.372(2) 0.5372(11) 0.150 Uiso 0.5 1 d G . P B -2
H20 H 0.4773 -0.3808 0.5031 0.180 Uiso 0.5 1 calc R . P B -2
C23 C 0.5408(9) -0.418(2) 0.5356(10) 0.063(8) Uiso 0.5 1 d G . P B -2
H23 H 0.5304 -0.4580 0.5005 0.076 Uiso 0.5 1 calc R . P B -2
C21 C 0.5876(8) -0.4055(19) 0.5855(12) 0.069(9) Uiso 0.5 1 d G . P B -2
H21 H 0.6091 -0.4369 0.5844 0.083 Uiso 0.5 1 calc R . P B -2
C22 C 0.6029(7) -0.347(2) 0.6369(10) 0.063(9) Uiso 0.5 1 d G . P B -2
H22A H 0.6349 -0.3385 0.6709 0.075 Uiso 0.5 1 calc R . P B -2
O24 O 0.4717(4) 0.1866(11) 0.6808(5) 0.150 Uiso 0.5 1 d . . P C -2
H24 H 0.4908 0.1532 0.6819 0.225 Uiso 0.5 1 calc GR . P C -2
C7 C 0.4394(4) 0.2372(13) 0.6218(6) 0.100 Uiso 0.5 1 d G . P C -2
H7A H 0.4162 0.1862 0.5899 0.120 Uiso 0.5 1 calc R . P C -2
H7B H 0.4553 0.2670 0.6089 0.120 Uiso 0.5 1 calc R . P C -2
C8 C 0.4163(5) 0.3235(13) 0.6285(7) 0.100 Uiso 0.5 1 d G . P C -2
H8A H 0.4111 0.3842 0.6036 0.150 Uiso 0.5 1 calc GR . P C -2
H8B H 0.4361 0.3440 0.6723 0.150 Uiso 0.5 1 calc GR . P C -2
H8C H 0.3868 0.2983 0.6139 0.150 Uiso 0.5 1 calc GR . P C -2
O25 O 0.6253(4) -0.2571(10) 1.0329(5) 0.086(7) Uani 0.5 1 d DG U P . .
H25 H 0.6292 -0.2741 1.0087 0.129 Uiso 0.5 1 calc GR . P . .
O26 O 0.8118(3) -0.1026(9) 0.9108(4) 0.048(3) Uani 1 1 d G . . . .
O27 O 0.7913(3) -0.0966(9) 1.1125(4) 0.056(4) Uani 1 1 d G . . . .
O28 O 0.5630(3) -0.1068(8) 0.8826(4) 0.046(3) Uani 1 1 d G . . . .
O29 O 0.5847(3) -0.0968(9) 0.6805(4) 0.052(4) Uani 1 1 d G . . . .
O31 O 0.6847(9) 0.0882(16) 0.6160(11) 0.150 Uiso 1 1 d . . . . .
O30 O 0.6924(9) -0.0908(16) 0.6802(11) 0.150 Uiso 1 1 d G . . . .
C33 C 0.7280(8) 0.0562(17) 0.6739(11) 0.150 Uiso 1 1 d G . . . .
H33A H 0.7333 0.0927 0.7085 0.180 Uiso 1 1 calc R . . . .
H33B H 0.7530 0.0760 0.6748 0.180 Uiso 1 1 calc R . . . .
C5AA C 0.7288(9) -0.0597(17) 0.6822(11) 0.150 Uiso 1 1 d G . . . .
H5AA H 0.7252 -0.0962 0.6489 0.180 Uiso 1 1 calc R . . . .
H5AB H 0.7587 -0.0804 0.7226 0.180 Uiso 1 1 calc R . . . .
C31 C 0.6498(9) -0.0590(17) 0.6223(11) 0.150 Uiso 1 1 d G . . . .
H31A H 0.6245 -0.0798 0.6205 0.180 Uiso 1 1 calc R . . . .
H31B H 0.6452 -0.0952 0.5881 0.180 Uiso 1 1 calc R . . . .
C32 C 0.6482(8) 0.0563(17) 0.6134(11) 0.150 Uiso 1 1 d G . . . .
H32A H 0.6183 0.0759 0.5727 0.180 Uiso 1 1 calc R . . . .
H32B H 0.6513 0.0928 0.6463 0.180 Uiso 1 1 calc R . . . .
O35 O 0.7258(6) -0.3028(14) 0.7495(7) 0.107(5) Uiso 1 1 d D . . D -1
H35 H 0.6984 -0.2868 0.7190 0.161 Uiso 1 1 calc GR . . D -1
C3 C 0.7507(6) -0.313(3) 0.7295(9) 0.154(13) Uiso 1 1 d G . . D -1
H3A H 0.7763 -0.3636 0.7566 0.184 Uiso 1 1 calc R . . D -1
H3B H 0.7636 -0.2451 0.7317 0.184 Uiso 1 1 calc R . . D -1
C4 C 0.7177(8) -0.3530(18) 0.6632(8) 0.100(7) Uiso 1 1 d DG . . D -1
H4A H 0.6918 -0.3883 0.6549 0.151 Uiso 1 1 calc GR . . D -1
H4B H 0.7336 -0.4024 0.6571 0.151 Uiso 1 1 calc GR . . D -1
H4C H 0.7063 -0.2938 0.6346 0.151 Uiso 1 1 calc GR . . D -1
C38 C 0.8028(10) -0.293(2) 1.1551(11) 0.038(6) Uiso 0.5 1 d . . P E -2
C14 C 0.8480(10) -0.281(2) 1.2105(14) 0.150 Uiso 0.5 1 d G . P E -2
H14 H 0.8666 -0.2279 1.2143 0.180 Uiso 0.5 1 calc R . P E -2
C13 C 0.8658(9) -0.348(3) 1.2603(11) 0.080(10) Uiso 0.5 1 d G . P E -2
H13 H 0.8966 -0.3396 1.2981 0.096 Uiso 0.5 1 calc R . P E -2
C39 C 0.8384(13) -0.426(3) 1.2546(15) 0.150 Uiso 0.5 1 d G . P E -2
H39 H 0.8506 -0.4711 1.2887 0.180 Uiso 0.5 1 calc R . P E -2
C12 C 0.7933(13) -0.438(3) 1.1993(18) 0.150 Uiso 0.5 1 d G . P E -2
H12 H 0.7746 -0.4911 1.1954 0.180 Uiso 0.5 1 calc R . P E -2
C11 C 0.7755(8) -0.371(3) 1.1495(13) 0.089(14) Uiso 0.5 1 d G . P E -2
H11 H 0.7446 -0.3794 1.1116 0.107 Uiso 0.5 1 calc R . P E -2
C1 C 0.6251(8) -0.3482(17) 1.0608(11) 0.060(8) Uani 0.5 1 d D U P . .
H1A H 0.6119 -0.4093 1.0325 0.072 Uiso 0.5 1 calc R . P . .
H1B H 0.6088 -0.3371 1.0758 0.072 Uiso 0.5 1 calc R . P . .
C2 C 0.6765(9) -0.358(2) 1.1137(11) 0.083(9) Uani 0.5 1 d D U P . .
H2A H 0.6923 -0.3332 1.1000 0.125 Uiso 0.5 1 calc GR . P . .
H2B H 0.6844 -0.4317 1.1263 0.125 Uiso 0.5 1 calc GR . P . .
H2C H 0.6860 -0.3159 1.1490 0.125 Uiso 0.5 1 calc GR . P . .
Na1 Na 0.6698(4) -0.1452(10) 1.0282(4) 0.0834(19) Uani 1 1 d . . . . .
Na2 Na 0.7074(3) -0.1478(5) 0.7642(3) 0.0403(14) Uani 1 1 d . . . . .
Na3 Na 0.5275(2) 0.0393(6) 0.7365(2) 0.0645(18) Uani 1 1 d . . . . .
Na4 Na 0.8374(3) -0.0506(8) 1.0462(3) 0.0834(19) Uani 1 1 d . . . . .
Si1 Si 0.7990(2) -0.2248(5) 0.9119(3) 0.0446(14) Uani 1 1 d . . . . .
Si2 Si 0.79370(18) 0.0122(4) 0.9013(2) 0.0387(12) Uani 1 1 d . . . . .
Si3 Si 0.69794(19) 0.0813(4) 0.8083(2) 0.0357(12) Uani 1 1 d . . . . .
Si4 Si 0.60010(19) 0.0214(4) 0.7074(2) 0.0402(13) Uani 1 1 d . . . . .
Si5 Si 0.6001(2) -0.2141(5) 0.7085(3) 0.0443(14) Uani 1 1 d . . . . .
Si6 Si 0.78296(19) -0.2935(4) 0.9943(2) 0.0403(13) Uani 1 1 d . . . . .
Si7 Si 0.5919(2) -0.2932(4) 0.7971(3) 0.0411(13) Uani 1 1 d . . . . .
Si8 Si 0.58194(19) 0.0146(4) 0.8909(2) 0.0392(12) Uani 1 1 d . . . . .
Si9 Si 0.67791(18) 0.0814(4) 0.9842(2) 0.0347(11) Uani 1 1 d . . . . .
Si10 Si 0.77503(18) 0.0212(4) 1.0841(2) 0.0384(12) Uani 1 1 d . . . . .
Si11 Si 0.7749(2) -0.2152(5) 1.0833(2) 0.0448(14) Uani 1 1 d . . . . .
Si12 Si 0.5768(2) -0.2246(4) 0.8793(3) 0.0411(13) Uani 1 1 d . . . . .
Cu1 Cu 0.63625(8) 0.0526(2) 0.84442(10) 0.0353(6) Uani 1 1 d . . . . .
Cu2 Cu 0.73963(8) 0.0527(2) 0.94778(10) 0.0382(6) Uani 1 1 d . . . . .
Cu3 Cu 0.69460(9) -0.2512(2) 0.85074(12) 0.0405(7) Uani 1 1 d . . . . .
Cu4 Cu 0.68183(10) -0.2521(2) 0.94196(12) 0.0403(7) Uani 1 1 d . . . . .
O42 O 0.4724(10) 0.005(3) 0.7407(15) 0.103(9) Uiso 0.5 1 d . . P F -1
H42 H 0.4687 0.0637 0.7497 0.154 Uiso 0.5 1 calc GR . P F -1
C5 C 0.4343(12) -0.061(3) 0.7176(18) 0.104 Uiso 0.5 1 d G . P F -1
H5A H 0.4440 -0.1355 0.7263 0.125 Uiso 0.5 1 calc R . P F -1
H5B H 0.4096 -0.0524 0.6721 0.125 Uiso 0.5 1 calc R . P F -1
C6 C 0.4172(12) -0.030(3) 0.7498(18) 0.084(11) Uiso 0.5 1 d G . P F -1
H6A H 0.3935 0.0239 0.7253 0.126 Uiso 0.5 1 calc GR . P F -1
H6B H 0.4428 -0.0028 0.7912 0.126 Uiso 0.5 1 calc GR . P F -1
H6C H 0.4041 -0.0916 0.7535 0.126 Uiso 0.5 1 calc GR . P F -1
O44 O 0.8844(11) -0.114(3) 1.1261(12) 0.096(9) Uiso 0.5 1 d . . P G -1
H44 H 0.8985 -0.1073 1.1135 0.144 Uiso 0.5 1 calc GR . P G -1
C97 C 0.9150(18) -0.092(3) 1.1912(14) 0.150 Uiso 0.5 1 d G . P G -1
H97A H 0.9026 -0.0343 1.1993 0.180 Uiso 0.5 1 calc R . P G -1
H97B H 0.9453 -0.0698 1.2064 0.180 Uiso 0.5 1 calc R . P G -1
C98 C 0.920(2) -0.191(4) 1.2242(17) 0.150 Uiso 0.5 1 d G . P G -1
H98A H 0.8938 -0.2370 1.1945 0.225 Uiso 0.5 1 calc GR . P G -1
H98B H 0.9205 -0.1723 1.2577 0.225 Uiso 0.5 1 calc GR . P G -1
H98C H 0.9485 -0.2262 1.2416 0.225 Uiso 0.5 1 calc GR . P G -1
O45 O 0.4873(14) 0.160(3) 0.6520(19) 0.146(14) Uiso 0.5 1 d . . P H -1
H45A H 0.5039 0.2134 0.6633 0.220 Uiso 0.5 1 calc GR . P H -1
C99 C 0.4407(14) 0.186(3) 0.5995(19) 0.150 Uiso 0.5 1 d G . P H -1
H99A H 0.4197 0.1372 0.5967 0.180 Uiso 0.5 1 calc R . P H -1
H99B H 0.4353 0.1799 0.5608 0.180 Uiso 0.5 1 calc R . P H -1
C100 C 0.4322(18) 0.297(4) 0.608(3) 0.150 Uiso 0.5 1 d G . P H -1
H10D H 0.4616 0.3329 0.6389 0.225 Uiso 0.5 1 calc GR . P H -1
H10E H 0.4150 0.2963 0.6215 0.225 Uiso 0.5 1 calc GR . P H -1
H10F H 0.4143 0.3346 0.5681 0.225 Uiso 0.5 1 calc GR . P H -1
C41 C 0.7872(10) -0.3080(16) 1.1448(11) 0.038(6) Uiso 0.5 1 d . . P E -1
C18 C 0.8096(12) -0.274(2) 1.2049(13) 0.150 Uiso 0.5 1 d G . P E -1
H18 H 0.8170 -0.2025 1.2153 0.180 Uiso 0.5 1 calc R . P E -1
C17 C 0.8212(12) -0.346(3) 1.2496(9) 0.077(14) Uiso 0.5 1 d G . P E -1
H17 H 0.8365 -0.3233 1.2907 0.093 Uiso 0.5 1 calc R . P E -1
C40 C 0.8104(15) -0.451(3) 1.2343(12) 0.150 Uiso 0.5 1 d G . P E -1
H40 H 0.8184 -0.5005 1.2649 0.180 Uiso 0.5 1 calc R . P E -1
C16 C 0.7880(14) -0.4850(16) 1.1743(14) 0.150 Uiso 0.5 1 d G . P E -1
H16 H 0.7807 -0.5569 1.1638 0.180 Uiso 0.5 1 calc R . P E -1
C15 C 0.7764(8) -0.4133(17) 1.1295(9) 0.031(5) Uiso 0.5 1 d G . P E -1
H15 H 0.7611 -0.4362 1.0885 0.037 Uiso 0.5 1 calc R . P E -1
C37 C 0.5820(7) -0.3054(15) 0.6447(8) 0.025(7) Uani 0.5 1 d . . P B -1
C26 C 0.5961(9) -0.4088(17) 0.6620(8) 0.100 Uiso 0.5 1 d G . P B -1
H26 H 0.6109 -0.4312 0.7030 0.120 Uiso 0.5 1 calc R . P B -1
C25 C 0.5886(9) -0.4795(13) 0.6194(10) 0.050(7) Uiso 0.5 1 d G . P B -1
H25A H 0.5983 -0.5502 0.6312 0.060 Uiso 0.5 1 calc R . P B -1
C36 C 0.5670(10) -0.4468(16) 0.5594(9) 0.052(7) Uiso 0.5 1 d G . P B -1
H36 H 0.5619 -0.4951 0.5303 0.063 Uiso 0.5 1 calc R . P B -1
C24 C 0.5528(10) -0.3434(17) 0.5421(8) 0.091(19) Uiso 0.5 1 d G . P B -1
H24A H 0.5380 -0.3210 0.5011 0.109 Uiso 0.5 1 calc R . P B -1
C4AA C 0.5603(8) -0.2727(13) 0.5847(9) 0.039(6) Uiso 0.5 1 d G . P B -1
H4AA H 0.5507 -0.2020 0.5729 0.047 Uiso 0.5 1 calc R . P B -1
C47 C 0.7032(6) 0.2243(11) 0.8016(8) 0.038(5) Uani 1 1 d . . . . .
C48 C 0.6743(7) 0.2936(15) 0.8004(8) 0.056(6) Uani 1 1 d . . . . .
H48 H 0.6542 0.2667 0.8052 0.067 Uiso 1 1 calc R . . . .
C49 C 0.6751(7) 0.4000(15) 0.7923(8) 0.059(6) Uani 1 1 d . . . . .
H49 H 0.6551 0.4450 0.7909 0.071 Uiso 1 1 calc R . . . .
C50 C 0.7040(7) 0.4411(13) 0.7863(9) 0.062(7) Uani 1 1 d . . . . .
H50 H 0.7046 0.5144 0.7813 0.075 Uiso 1 1 calc R . . . .
C51 C 0.7329(7) 0.3740(13) 0.7876(9) 0.057(6) Uani 1 1 d . . . . .
H51 H 0.7532 0.4018 0.7833 0.068 Uiso 1 1 calc R . . . .
C52 C 0.7320(6) 0.2686(15) 0.7950(8) 0.052(5) Uani 1 1 d . . . . .
H52 H 0.7519 0.2244 0.7956 0.062 Uiso 1 1 calc R . . . .
C77 C 0.5837(5) -0.4403(8) 0.7888(6) 0.054(6) Uani 1 1 d . . . . .
C82 C 0.5515(5) -0.4847(12) 0.7301(5) 0.072(7) Uani 1 1 d G . . . .
H82 H 0.5347 -0.4417 0.6942 0.087 Uiso 1 1 calc R . . . .
C81 C 0.5437(5) -0.5921(12) 0.7241(6) 0.102(10) Uani 1 1 d G . . . .
H81 H 0.5216 -0.6224 0.6840 0.122 Uiso 1 1 calc R . . . .
C80 C 0.5681(6) -0.6550(8) 0.7767(7) 0.073(7) Uani 1 1 d G . . . .
H80 H 0.5628 -0.7284 0.7726 0.088 Uiso 1 1 calc R . . . .
C79 C 0.6004(5) -0.6107(9) 0.8354(6) 0.073(8) Uani 1 1 d G . . . .
H79 H 0.6171 -0.6537 0.8713 0.088 Uiso 1 1 calc R . . . .
C78 C 0.6082(5) -0.5033(10) 0.8414(5) 0.049(5) Uani 1 1 d G . . . .
H78 H 0.6302 -0.4730 0.8815 0.059 Uiso 1 1 calc R . . . .
O1 O 0.5949(5) 0.0486(14) 0.7550(6) 0.059(4) Uani 1 1 d . . . . .
O2 O 0.5860(4) 0.0468(12) 0.8413(6) 0.049(4) Uani 1 1 d . . . . .
O3 O 0.6904(4) 0.0565(10) 0.8559(5) 0.035(3) Uani 1 1 d . . . . .
O4 O 0.6825(4) 0.0591(12) 0.9338(6) 0.040(3) Uani 1 1 d . . . . .
O5 O 0.7900(4) 0.0460(12) 0.9505(5) 0.045(4) Uani 1 1 d . . . . .
O6 O 0.7819(4) 0.0486(14) 1.0365(6) 0.050(4) Uani 1 1 d . . . . .
O7 O 0.7426(4) 0.0197(10) 0.8286(6) 0.037(3) Uani 1 1 d . . . . .
O8 O 0.6546(4) 0.0322(11) 0.7419(6) 0.042(3) Uani 1 1 d . . . . .
O9 O 0.6323(5) 0.0194(10) 0.9619(6) 0.043(3) Uani 1 1 d . . . . .
O10 O 0.7212(5) 0.0315(10) 1.0521(5) 0.041(3) Uani 1 1 d . . . . .
O11 O 0.7299(5) -0.2645(11) 0.9405(6) 0.041(3) Uani 1 1 d . . . . .
O12 O 0.6444(5) -0.2620(10) 0.8522(6) 0.043(4) Uani 1 1 d . . . . .
O13 O 0.5631(5) -0.2408(11) 0.8134(7) 0.051(4) Uani 1 1 d . . . . .
O14 O 0.5751(5) -0.2458(9) 0.7337(6) 0.042(3) Uani 1 1 d . . . . .
O15 O 0.8051(5) -0.2406(12) 1.0618(6) 0.052(4) Uani 1 1 d . . . . .
O16 O 0.8148(5) -0.2410(11) 0.9819(6) 0.045(4) Uani 1 1 d . . . . .
O17 O 0.7228(5) -0.2218(11) 1.0298(7) 0.049(4) Uani 1 1 d . . . . .
O18 O 0.6300(5) -0.2498(11) 0.9361(6) 0.047(4) Uani 1 1 d . . . . .
O19 O 0.6547(5) -0.2277(11) 0.7640(6) 0.046(3) Uani 1 1 d . . . . .
O20 O 0.7466(5) -0.2514(11) 0.8582(6) 0.044(4) Uani 1 1 d . . . . .
C6AA C 0.8436(6) 0.0740(11) 0.8673(7) 0.080(8) Uani 1 1 d . . . . .
H6AA H 0.8306 0.0128 0.8422 0.096 Uiso 1 1 calc R . . . .
C35 C 0.8341(5) 0.0994(11) 0.9046(8) 0.047(5) Uani 1 1 d G . . . .
C2AA C 0.8531(6) 0.1890(13) 0.9413(7) 0.080(8) Uani 1 1 d G . . . .
H2AA H 0.8466 0.2064 0.9668 0.097 Uiso 1 1 calc R . . . .
C1AA C 0.8815(6) 0.2531(11) 0.9406(8) 0.094(10) Uani 1 1 d G . . . .
H1AA H 0.8945 0.3144 0.9657 0.112 Uiso 1 1 calc R . . . .
C0AA C 0.8910(6) 0.2277(13) 0.9033(8) 0.132(15) Uani 1 1 d G . . . .
H0AA H 0.9104 0.2716 0.9028 0.158 Uiso 1 1 calc R . . . .
C7AA C 0.8720(6) 0.1382(15) 0.8666(7) 0.088(9) Uani 1 1 d G . . . .
H7AA H 0.8785 0.1208 0.8411 0.106 Uiso 1 1 calc R . . . .
C46 C 0.8728(6) -0.2643(10) 0.9185(9) 0.085(8) Uani 1 1 d . U . . .
H46 H 0.8791 -0.1916 0.9273 0.101 Uiso 1 1 calc R . . . .
C3AA C 0.8355(5) -0.3081(12) 0.9078(7) 0.051(5) Uani 1 1 d G U . . .
C42 C 0.8263(5) -0.4144(13) 0.8950(8) 0.109(10) Uani 1 1 d G U . . .
H42A H 0.8007 -0.4443 0.8876 0.131 Uiso 1 1 calc R . . . .
C43 C 0.8544(6) -0.4769(10) 0.8929(8) 0.084(8) Uani 1 1 d G U . . .
H43 H 0.8481 -0.5495 0.8841 0.101 Uiso 1 1 calc R . . . .
C44 C 0.8917(6) -0.4330(15) 0.9036(8) 0.084(9) Uani 1 1 d G . . . .
H44A H 0.9109 -0.4757 0.9022 0.100 Uiso 1 1 calc R . . . .
C45 C 0.9009(6) -0.3268(16) 0.9165(10) 0.118(12) Uani 1 1 d G . . . .
H45 H 0.9264 -0.2968 0.9238 0.142 Uiso 1 1 calc R . . . .
C58 C 0.5626(7) 0.2126(11) 0.6463(6) 0.098(11) Uani 1 1 d . . . . .
H58 H 0.5780 0.2386 0.6868 0.118 Uiso 1 1 calc R . . . .
C53 C 0.5653(5) 0.1069(10) 0.6375(5) 0.047(5) Uani 1 1 d G . . . .
C54 C 0.5428(5) 0.0690(9) 0.5782(6) 0.059(5) Uani 1 1 d G . . . .
H54 H 0.5446 -0.0033 0.5722 0.071 Uiso 1 1 calc R . . . .
C55 C 0.5176(6) 0.1367(13) 0.5276(5) 0.081(7) Uani 1 1 d G . . . .
H55 H 0.5022 0.1108 0.4871 0.097 Uiso 1 1 calc R . . . .
C56 C 0.5150(7) 0.2424(12) 0.5364(7) 0.108(11) Uani 1 1 d G . . . .
H56 H 0.4978 0.2887 0.5018 0.130 Uiso 1 1 calc R . . . .
C57 C 0.5375(8) 0.2804(9) 0.5957(8) 0.135(15) Uani 1 1 d G . . . .
H57 H 0.5356 0.3526 0.6017 0.162 Uiso 1 1 calc R . . . .
C59 C 0.5425(5) 0.0967(10) 0.8894(7) 0.048(5) Uani 1 1 d . . . . .
C64 C 0.5227(5) 0.1846(11) 0.8513(7) 0.067(7) Uani 1 1 d G . . . .
H64 H 0.5293 0.2016 0.8259 0.081 Uiso 1 1 calc R . . . .
C63 C 0.4932(6) 0.2475(11) 0.8504(8) 0.099(11) Uani 1 1 d G . . . .
H63 H 0.4797 0.3076 0.8244 0.118 Uiso 1 1 calc R . . . .
C62 C 0.4836(6) 0.2227(14) 0.8876(9) 0.101(11) Uani 1 1 d G . . . .
H62 H 0.4634 0.2657 0.8870 0.121 Uiso 1 1 calc R . . . .
C61 C 0.5034(7) 0.1348(15) 0.9257(9) 0.141(15) Uani 1 1 d G . . . .
H61 H 0.4968 0.1178 0.9511 0.169 Uiso 1 1 calc R . . . .
C60 C 0.5329(6) 0.0718(11) 0.9266(7) 0.078(8) Uani 1 1 d G . . . .
H60 H 0.5464 0.0118 0.9526 0.094 Uiso 1 1 calc R . . . .
C65 C 0.5388(5) -0.3115(11) 0.8822(7) 0.052(5) Uani 1 1 d . U . . .
C70 C 0.4996(6) -0.2715(10) 0.8680(9) 0.069(6) Uani 1 1 d G . . . .
H70 H 0.4917 -0.1999 0.8568 0.083 Uiso 1 1 calc R . . . .
C69 C 0.4721(5) -0.3362(15) 0.8703(10) 0.090(9) Uani 1 1 d G . . . .
H69 H 0.4454 -0.3089 0.8606 0.108 Uiso 1 1 calc R . . . .
C68 C 0.4838(6) -0.4409(14) 0.8867(10) 0.089(8) Uani 1 1 d G U . . .
H68 H 0.4650 -0.4851 0.8882 0.107 Uiso 1 1 calc R . . . .
C67 C 0.5230(6) -0.4809(10) 0.9009(9) 0.111(11) Uani 1 1 d G U . . .
H67 H 0.5309 -0.5524 0.9122 0.134 Uiso 1 1 calc R . . . .
C66 C 0.5505(5) -0.4162(12) 0.8987(7) 0.066(6) Uani 1 1 d G U . . .
H66 H 0.5772 -0.4435 0.9084 0.080 Uiso 1 1 calc R . . . .
C75 C 0.7779(5) -0.6075(10) 0.9578(5) 0.063(6) Uani 1 1 d . . . . .
H75 H 0.7631 -0.6503 0.9221 0.076 Uiso 1 1 calc R . . . .
C74 C 0.8064(5) -0.6525(8) 1.0166(7) 0.064(7) Uani 1 1 d G . . . .
H74 H 0.8110 -0.7261 1.0211 0.076 Uiso 1 1 calc R . . . .
C73 C 0.8280(5) -0.5898(10) 1.0689(5) 0.069(7) Uani 1 1 d G . . . .
H73 H 0.8475 -0.6206 1.1091 0.083 Uiso 1 1 calc R . . . .
C72 C 0.8212(4) -0.4821(10) 1.0624(4) 0.056(5) Uani 1 1 d G . . . .
H72 H 0.8360 -0.4392 1.0981 0.068 Uiso 1 1 calc R . . . .
C71 C 0.7927(4) -0.4371(7) 1.0036(5) 0.036(4) Uani 1 1 d G . . . .
C76 C 0.7710(5) -0.4998(10) 0.9513(4) 0.087(9) Uani 1 1 d G . . . .
H76 H 0.7516 -0.4690 0.9111 0.104 Uiso 1 1 calc R . . . .
C83 C 0.6737(5) 0.2254(8) 0.9916(7) 0.045(5) Uani 1 1 d . . . . .
C84 C 0.6432(5) 0.2656(10) 0.9966(7) 0.048(5) Uani 1 1 d G . . . .
H84 H 0.6233 0.2198 0.9951 0.057 Uiso 1 1 calc R . . . .
C85 C 0.6417(5) 0.3727(11) 1.0036(7) 0.063(7) Uani 1 1 d G . . . .
H85 H 0.6209 0.4002 1.0070 0.075 Uiso 1 1 calc R . . . .
C86 C 0.6708(6) 0.4396(8) 1.0057(8) 0.069(7) Uani 1 1 d G . . . .
H86 H 0.6698 0.5129 1.0105 0.083 Uiso 1 1 calc R . . . .
C87 C 0.7013(5) 0.3994(10) 1.0007(8) 0.072(8) Uani 1 1 d G . . . .
H87 H 0.7212 0.4452 1.0021 0.086 Uiso 1 1 calc R . . . .
C88 C 0.7028(5) 0.2923(10) 0.9937(8) 0.059(6) Uani 1 1 d G . . . .
H88 H 0.7237 0.2648 0.9903 0.071 Uiso 1 1 calc R . . . .
C89 C 0.8112(5) 0.1085(12) 1.1547(5) 0.049(5) Uani 1 1 d . . . . .
C94 C 0.8357(7) 0.0658(11) 1.2135(7) 0.125(14) Uani 1 1 d G U . . .
H94 H 0.8353 -0.0077 1.2183 0.149 Uiso 1 1 calc R . . . .
C93 C 0.8608(8) 0.1305(15) 1.2654(5) 0.152(15) Uani 1 1 d G U . . .
H93 H 0.8775 0.1013 1.3056 0.182 Uiso 1 1 calc R . . . .
C92 C 0.8614(7) 0.2380(14) 1.2585(7) 0.112(11) Uani 1 1 d G U . . .
H92 H 0.8786 0.2823 1.2940 0.135 Uiso 1 1 calc R . . . .
C91 C 0.8369(7) 0.2808(11) 1.1996(8) 0.127(13) Uani 1 1 d G U . . .
H91 H 0.8373 0.3543 1.1949 0.153 Uiso 1 1 calc R . . . .
C90 C 0.8118(6) 0.2160(13) 1.1477(6) 0.094(9) Uani 1 1 d G U . . .
H90 H 0.7951 0.2453 1.1075 0.113 Uiso 1 1 calc R . . . .
O43 O 0.9168(9) -0.445(3) 1.0682(15) 0.119(11) Uiso 0.5 1 d . . P I -1
H43A H 0.9180 -0.4731 1.0957 0.178 Uiso 0.5 1 calc GR . P I -1
C95 C 0.9584(10) -0.466(2) 1.0812(14) 0.073(9) Uiso 0.5 1 d G . P I -1
H95A H 0.9544 -0.4506 1.0442 0.088 Uiso 0.5 1 calc R . P I -1
H95B H 0.9669 -0.5409 1.0921 0.088 Uiso 0.5 1 calc R . P I -1
C96 C 0.9957(10) -0.397(3) 1.1351(17) 0.103(14) Uiso 0.5 1 d G . P I -1
H96A H 0.9983 -0.3330 1.1191 0.154 Uiso 0.5 1 calc GR . P I -1
H96B H 1.0250 -0.4349 1.1610 0.154 Uiso 0.5 1 calc GR . P I -1
H96C H 0.9879 -0.3796 1.1602 0.154 Uiso 0.5 1 calc GR . P I -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
O22 H22 0.8443 . ?
O22 C9 1.4276 . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C10 1.5149 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C34 C19 1.3900 . ?
C34 C22 1.3900 . ?
C34 Si5 1.89(2) . ?
C19 H19 0.9500 . ?
C19 C20 1.3900 . ?
C20 H20 0.9500 . ?
C20 C23 1.3900 . ?
C23 H23 0.9500 . ?
C23 C21 1.3900 . ?
C21 H21 0.9500 . ?
C21 C22 1.3900 . ?
C22 H22A 0.9500 . ?
O24 H24 0.8790 . ?
O24 C7 1.4301 . ?
C7 H7A 0.9900 . ?
C7 H7B 0.9900 . ?
C7 C8 1.5158 . ?
C8 H8A 0.9804 . ?
C8 H8B 0.9804 . ?
C8 H8C 0.9804 . ?
O25 H25 1.0332 . ?
O25 C1 1.417(6) . ?
O26 Si1 1.646(12) . ?
O26 Si2 1.571(11) . ?
O27 Si10 1.626(11) . ?
O27 Si11 1.642(12) . ?
O28 Si8 1.665(11) . ?
O28 Si12 1.620(12) . ?
O29 Si4 1.619(12) . ?
O29 Si5 1.617(12) . ?
O31 C33 1.4328 . ?
O31 C32 1.4363 . ?
O31 Na1 2.31(2) 2_554 ?
O30 C5AA 1.4385 . ?
O30 C31 1.4211 . ?
O30 Na2 2.20(2) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C33 C5AA 1.4978 . ?
C5AA H5AA 0.9900 . ?
C5AA H5AB 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.4893 . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
O35 H35 0.8598 . ?
O35 C3 1.4295 . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.5140 . ?
C4 H4A 0.9803 . ?
C4 H4B 0.9803 . ?
C4 H4C 0.9803 . ?
C38 C14 1.3900 . ?
C38 C11 1.3900 . ?
C38 Si11 1.86(2) . ?
C14 H14 0.9500 . ?
C14 C13 1.3900 . ?
C13 H13 0.9500 . ?
C13 C39 1.3900 . ?
C39 H39 0.9500 . ?
C39 C12 1.3900 . ?
C12 H12 0.9500 . ?
C12 C11 1.3900 . ?
C11 H11 0.9500 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C2 1.514(6) . ?
C2 H2A 0.9847 . ?
C2 H2B 0.9849 . ?
C2 H2C 0.9846 . ?
Na1 O31 2.31(2) 2 ?
Na1 Si9 3.259(13) . ?
Na1 Si11 3.386(12) . ?
Na1 Si12 3.448(12) . ?
Na1 Cu4 3.133(10) . ?
Na1 O9 2.548(18) . ?
Na1 O10 2.783(18) . ?
Na1 O17 2.260(18) . ?
Na1 O18 2.399(18) . ?
Na2 Si1 3.408(9) . ?
Na2 Si3 3.308(8) . ?
Na2 Si5 3.448(10) . ?
Na2 Cu3 3.146(7) . ?
Na2 O7 2.553(14) . ?
Na2 O8 2.861(15) . ?
Na2 O19 2.293(16) . ?
Na2 O20 2.433(14) . ?
Na3 Si4 3.458(8) . ?
Na3 Si8 3.442(8) . ?
Na3 Cu1 3.185(6) . ?
Na3 O1 2.315(16) . ?
Na3 O2 2.275(14) . ?
Na4 Si2 3.395(9) . ?
Na4 Si6 3.485(11) . ?
Na4 Si10 3.392(9) . ?
Na4 Cu2 3.152(8) . ?
Na4 O5 2.401(13) . ?
Na4 O6 2.359(16) . ?
Na4 O15 2.905(18) . ?
Na4 O16 2.820(16) . ?
Si1 O16 1.685(13) . ?
Si1 O20 1.576(16) . ?
Si1 C3AA 1.843(13) . ?
Si2 O5 1.576(13) . ?
Si2 O7 1.678(14) . ?
Si2 C35 1.882(12) . ?
Si3 C47 1.863(15) . ?
Si3 O3 1.617(12) . ?
Si3 O7 1.624(14) . ?
Si3 O8 1.615(14) . ?
Si4 O1 1.555(15) . ?
Si4 O8 1.649(14) . ?
Si4 C53 1.858(11) . ?
Si5 C37 1.875(16) . ?
Si5 O14 1.611(15) . ?
Si5 O19 1.610(15) . ?
Si6 O11 1.598(14) . ?
Si6 O15 1.660(14) . ?
Si6 O16 1.649(15) . ?
Si6 C71 1.855(11) . ?
Si7 C77 1.894(11) . ?
Si7 O12 1.597(16) . ?
Si7 O13 1.623(14) . ?
Si7 O14 1.595(13) . ?
Si8 O2 1.593(13) . ?
Si8 O9 1.643(15) . ?
Si8 C59 1.840(11) . ?
Si9 O4 1.605(13) . ?
Si9 O9 1.641(15) . ?
Si9 O10 1.640(13) . ?
Si9 C83 1.871(11) . ?
Si10 O6 1.605(13) . ?
Si10 O10 1.645(14) . ?
Si10 C89 1.884(13) . ?
Si11 C41 1.91(2) . ?
Si11 O15 1.689(16) . ?
Si11 O17 1.530(16) . ?
Si12 O13 1.610(15) . ?
Si12 O18 1.604(16) . ?
Si12 C65 1.899(12) . ?
Cu1 Cu2 3.025(2) . ?
Cu1 O1 1.928(14) . ?
Cu1 O2 1.906(13) . ?
Cu1 O3 1.911(13) . ?
Cu1 O4 1.927(12) . ?
Cu2 O3 1.983(11) . ?
Cu2 O4 1.986(12) . ?
Cu2 O5 1.920(13) . ?
Cu2 O6 1.910(12) . ?
Cu3 Cu4 2.9866(18) . ?
Cu3 O11 1.969(13) . ?
Cu3 O12 1.992(14) . ?
Cu3 O19 1.894(12) . ?
Cu3 O20 1.894(15) . ?
Cu4 O11 1.912(14) . ?
Cu4 O12 1.954(13) . ?
Cu4 O17 1.932(15) . ?
Cu4 O18 1.914(14) . ?
O42 H42 0.8436 . ?
O42 C5 1.4296 . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C6 1.5132 . ?
C6 H6A 0.9801 . ?
C6 H6B 0.9801 . ?
C6 H6C 0.9801 . ?
O44 H44 0.8471 . ?
O44 C97 1.4299 . ?
C97 H97A 0.9900 . ?
C97 H97B 0.9900 . ?
C97 C98 1.5150 . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
O45 H45A 0.8682 . ?
O45 C99 1.4283 . ?
C99 H99A 0.9900 . ?
C99 H99B 0.9900 . ?
C99 C100 1.5160 . ?
C100 H10D 1.0422 . ?
C100 H10E 1.0422 . ?
C100 H10F 1.0422 . ?
C41 C18 1.3900 . ?
C41 C15 1.3900 . ?
C18 H18 0.9500 . ?
C18 C17 1.3900 . ?
C17 H17 0.9500 . ?
C17 C40 1.3900 . ?
C40 H40 0.9500 . ?
C40 C16 1.3900 . ?
C16 H16 0.9500 . ?
C16 C15 1.3900 . ?
C15 H15 0.9500 . ?
C37 C26 1.3900 . ?
C37 C4AA 1.3900 . ?
C26 H26 0.9500 . ?
C26 C25 1.3900 . ?
C25 H25A 0.9500 . ?
C25 C36 1.3900 . ?
C36 H36 0.9500 . ?
C36 C24 1.3900 . ?
C24 H24A 0.9500 . ?
C24 C4AA 1.3900 . ?
C4AA H4AA 0.9500 . ?
C47 C48 1.42(2) . ?
C47 C52 1.38(2) . ?
C48 H48 0.9500 . ?
C48 C49 1.38(2) . ?
C49 H49 0.9500 . ?
C49 C50 1.36(2) . ?
C50 H50 0.9500 . ?
C50 C51 1.39(2) . ?
C51 H51 0.9500 . ?
C51 C52 1.37(2) . ?
C52 H52 0.9500 . ?
C77 C82 1.3900 . ?
C77 C78 1.3900 . ?
C82 H82 0.9500 . ?
C82 C81 1.3900 . ?
C81 H81 0.9500 . ?
C81 C80 1.3900 . ?
C80 H80 0.9500 . ?
C80 C79 1.3900 . ?
C79 H79 0.9500 . ?
C79 C78 1.3900 . ?
C78 H78 0.9500 . ?
C6AA H6AA 0.9500 . ?
C6AA C35 1.3900 . ?
C6AA C7AA 1.3900 . ?
C35 C2AA 1.3900 . ?
C2AA H2AA 0.9500 . ?
C2AA C1AA 1.3900 . ?
C1AA H1AA 0.9500 . ?
C1AA C0AA 1.3900 . ?
C0AA H0AA 0.9500 . ?
C0AA C7AA 1.3900 . ?
C7AA H7AA 0.9500 . ?
C46 H46 0.9500 . ?
C46 C3AA 1.3900 . ?
C46 C45 1.3900 . ?
C3AA C42 1.3900 . ?
C42 H42A 0.9500 . ?
C42 C43 1.3900 . ?
C43 H43 0.9500 . ?
C43 C44 1.3900 . ?
C44 H44A 0.9500 . ?
C44 C45 1.3900 . ?
C45 H45 0.9500 . ?
C58 H58 0.9500 . ?
C58 C53 1.3900 . ?
C58 C57 1.3900 . ?
C53 C54 1.3900 . ?
C54 H54 0.9500 . ?
C54 C55 1.3900 . ?
C55 H55 0.9500 . ?
C55 C56 1.3900 . ?
C56 H56 0.9500 . ?
C56 C57 1.3900 . ?
C57 H57 0.9500 . ?
C59 C64 1.3900 . ?
C59 C60 1.3900 . ?
C64 H64 0.9500 . ?
C64 C63 1.3900 . ?
C63 H63 0.9500 . ?
C63 C62 1.3900 . ?
C62 H62 0.9500 . ?
C62 C61 1.3900 . ?
C61 H61 0.9500 . ?
C61 C60 1.3900 . ?
C60 H60 0.9500 . ?
C65 C70 1.3900 . ?
C65 C66 1.3900 . ?
C70 H70 0.9500 . ?
C70 C69 1.3900 . ?
C69 H69 0.9500 . ?
C69 C68 1.3900 . ?
C68 H68 0.9500 . ?
C68 C67 1.3900 . ?
C67 H67 0.9500 . ?
C67 C66 1.3900 . ?
C66 H66 0.9500 . ?
C75 H75 0.9500 . ?
C75 C74 1.3900 . ?
C75 C76 1.3900 . ?
C74 H74 0.9500 . ?
C74 C73 1.3900 . ?
C73 H73 0.9500 . ?
C73 C72 1.3900 . ?
C72 H72 0.9500 . ?
C72 C71 1.3900 . ?
C71 C76 1.3900 . ?
C76 H76 0.9500 . ?
C83 C84 1.3900 . ?
C83 C88 1.3900 . ?
C84 H84 0.9500 . ?
C84 C85 1.3900 . ?
C85 H85 0.9500 . ?
C85 C86 1.3900 . ?
C86 H86 0.9500 . ?
C86 C87 1.3900 . ?
C87 H87 0.9500 . ?
C87 C88 1.3900 . ?
C88 H88 0.9500 . ?
C89 C94 1.3900 . ?
C89 C90 1.3900 . ?
C94 H94 0.9500 . ?
C94 C93 1.3900 . ?
C93 H93 0.9500 . ?
C93 C92 1.3900 . ?
C92 H92 0.9500 . ?
C92 C91 1.3900 . ?
C91 H91 0.9500 . ?
C91 C90 1.3900 . ?
C90 H90 0.9500 . ?
O43 H43A 1.0028 . ?
O43 C95 1.4293 . ?
C95 H95A 0.9900 . ?
C95 H95B 0.9900 . ?
C95 C96 1.5158 . ?
C96 H96A 0.9803 . ?
C96 H96B 0.9803 . ?
C96 H96C 0.9803 . ?

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
C9 O22 H22 109.7 . . ?
O22 C9 H9A 110.1 . . ?
O22 C9 H9B 110.1 . . ?
O22 C9 C10 107.8 . . ?
H9A C9 H9B 108.5 . . ?
C10 C9 H9A 110.1 . . ?
C10 C9 H9B 110.1 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C19 C34 C22 120.0 . . ?
C19 C34 Si5 127.6(16) . . ?
C22 C34 Si5 112.0(16) . . ?
C34 C19 H19 120.0 . . ?
C34 C19 C20 120.0 . . ?
C20 C19 H19 120.0 . . ?
C19 C20 H20 120.0 . . ?
C23 C20 C19 120.0 . . ?
C23 C20 H20 120.0 . . ?
C20 C23 H23 120.0 . . ?
C20 C23 C21 120.0 . . ?
C21 C23 H23 120.0 . . ?
C23 C21 H21 120.0 . . ?
C22 C21 C23 120.0 . . ?
C22 C21 H21 120.0 . . ?
C34 C22 H22A 120.0 . . ?
C21 C22 C34 120.0 . . ?
C21 C22 H22A 120.0 . . ?
C7 O24 H24 113.3 . . ?
O24 C7 H7A 110.1 . . ?
O24 C7 H7B 110.1 . . ?
O24 C7 C8 107.9 . . ?
H7A C7 H7B 108.4 . . ?
C8 C7 H7A 110.1 . . ?
C8 C7 H7B 110.1 . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8B 109.4 . . ?
H8A C8 H8C 109.4 . . ?
H8B C8 H8C 109.4 . . ?
C1 O25 H25 129.6 . . ?
Si2 O26 Si1 141.3(7) . . ?
Si10 O27 Si11 135.0(6) . . ?
Si12 O28 Si8 137.8(6) . . ?
Si5 O29 Si4 136.8(6) . . ?
C33 O31 C32 109.8 . . ?
C33 O31 Na1 127.6(10) . 2_554 ?
C32 O31 Na1 121.2(10) . 2_554 ?
C5AA O30 Na2 120.9(10) . . ?
C31 O30 C5AA 108.7 . . ?
C31 O30 Na2 129.3(10) . . ?
O31 C33 H33A 109.5 . . ?
O31 C33 H33B 109.5 . . ?
O31 C33 C5AA 110.5 . . ?
H33A C33 H33B 108.1 . . ?
C5AA C33 H33A 109.5 . . ?
C5AA C33 H33B 109.5 . . ?
O30 C5AA C33 110.7 . . ?
O30 C5AA H5AA 109.5 . . ?
O30 C5AA H5AB 109.5 . . ?
C33 C5AA H5AA 109.5 . . ?
C33 C5AA H5AB 109.5 . . ?
H5AA C5AA H5AB 108.1 . . ?
O30 C31 H31A 109.3 . . ?
O30 C31 H31B 109.3 . . ?
O30 C31 C32 111.5 . . ?
H31A C31 H31B 108.0 . . ?
C32 C31 H31A 109.3 . . ?
C32 C31 H31B 109.3 . . ?
O31 C32 C31 110.3 . . ?
O31 C32 H32A 109.6 . . ?
O31 C32 H32B 109.6 . . ?
C31 C32 H32A 109.6 . . ?
C31 C32 H32B 109.6 . . ?
H32A C32 H32B 108.1 . . ?
C3 O35 H35 111.2 . . ?
O35 C3 H3A 110.1 . . ?
O35 C3 H3B 110.1 . . ?
O35 C3 C4 107.9 . . ?
H3A C3 H3B 108.4 . . ?
C4 C3 H3A 110.1 . . ?
C4 C3 H3B 110.1 . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4B 109.4 . . ?
H4A C4 H4C 109.4 . . ?
H4B C4 H4C 109.4 . . ?
C14 C38 C11 120.0 . . ?
C14 C38 Si11 125.1(19) . . ?
C11 C38 Si11 114.8(19) . . ?
C38 C14 H14 120.0 . . ?
C38 C14 C13 120.00(5) . . ?
C13 C14 H14 120.0 . . ?
C14 C13 H13 120.0 . . ?
C39 C13 C14 120.0 . . ?
C39 C13 H13 120.0 . . ?
C13 C39 H39 120.0 . . ?
C13 C39 C12 120.0 . . ?
C12 C39 H39 120.0 . . ?
C39 C12 H12 120.0 . . ?
C11 C12 C39 120.00(5) . . ?
C11 C12 H12 120.0 . . ?
C38 C11 H11 120.0 . . ?
C12 C11 C38 120.0 . . ?
C12 C11 H11 120.0 . . ?
O25 C1 H1A 112.6 . . ?
O25 C1 H1B 112.1 . . ?
O25 C1 C2 97.9(6) . . ?
H1A C1 H1B 109.8 . . ?
C2 C1 H1A 111.8 . . ?
C2 C1 H1B 112.4 . . ?
C1 C2 H2A 109.8 . . ?
C1 C2 H2B 110.3 . . ?
C1 C2 H2C 109.7 . . ?
H2A C2 H2B 109.0 . . ?
H2A C2 H2C 109.0 . . ?
H2B C2 H2C 108.9 . . ?
O31 Na1 Si9 97.3(7) 2 . ?
O31 Na1 Si11 103.1(7) 2 . ?
O31 Na1 Si12 138.3(8) 2 . ?
O31 Na1 Cu4 161.3(8) 2 . ?
O31 Na1 O9 99.3(7) 2 . ?
O31 Na1 O10 81.8(7) 2 . ?
O31 Na1 O18 153.5(9) 2 . ?
Si9 Na1 Si11 90.9(3) . . ?
Si9 Na1 Si12 94.1(3) . . ?
Si11 Na1 Si12 116.7(3) . . ?
Cu4 Na1 Si9 88.5(3) . . ?
Cu4 Na1 Si11 58.9(2) . . ?
Cu4 Na1 Si12 58.3(2) . . ?
O9 Na1 Si9 29.7(3) . . ?
O9 Na1 Si11 118.8(5) . . ?
O9 Na1 Si12 72.9(4) . . ?
O9 Na1 Cu4 94.6(4) . . ?
O9 Na1 O10 58.4(5) . . ?
O10 Na1 Si9 30.2(3) . . ?
O10 Na1 Si11 69.5(4) . . ?
O10 Na1 Si12 122.3(4) . . ?
O10 Na1 Cu4 95.0(4) . . ?
O17 Na1 O31 123.8(9) . 2 ?
O17 Na1 Si9 93.9(5) . . ?
O17 Na1 Si11 21.6(4) . . ?
O17 Na1 Si12 95.1(5) . . ?
O17 Na1 Cu4 37.8(4) . . ?
O17 Na1 O9 115.8(6) . . ?
O17 Na1 O10 81.3(6) . . ?
O17 Na1 O18 72.0(6) . . ?
O18 Na1 Si9 102.9(5) . . ?
O18 Na1 Si11 93.5(5) . . ?
O18 Na1 Si12 24.4(4) . . ?
O18 Na1 Cu4 37.6(4) . . ?
O18 Na1 O9 90.2(5) . . ?
O18 Na1 O10 123.7(6) . . ?
O30 Na2 Si1 139.4(8) . . ?
O30 Na2 Si3 96.6(6) . . ?
O30 Na2 Si5 102.6(7) . . ?
O30 Na2 Cu3 160.9(8) . . ?
O30 Na2 O7 98.3(7) . . ?
O30 Na2 O8 82.1(7) . . ?
O30 Na2 O19 124.2(8) . . ?
O30 Na2 O20 156.2(8) . . ?
Si1 Na2 Si5 116.7(2) . . ?
Si3 Na2 Si1 93.9(2) . . ?
Si3 Na2 Si5 89.1(2) . . ?
Cu3 Na2 Si1 58.39(15) . . ?
Cu3 Na2 Si3 87.04(18) . . ?
Cu3 Na2 Si5 58.66(16) . . ?
O7 Na2 Si1 74.0(3) . . ?
O7 Na2 Si3 28.6(3) . . ?
O7 Na2 Si5 116.2(4) . . ?
O7 Na2 Cu3 93.8(3) . . ?
O7 Na2 O8 56.5(4) . . ?
O8 Na2 Si1 120.8(3) . . ?
O8 Na2 Si3 29.2(3) . . ?
O8 Na2 Si5 67.8(3) . . ?
O8 Na2 Cu3 92.5(3) . . ?
O19 Na2 Si1 93.9(4) . . ?
O19 Na2 Si3 93.7(4) . . ?
O19 Na2 Si5 23.0(3) . . ?
O19 Na2 Cu3 36.7(3) . . ?
O19 Na2 O7 114.9(5) . . ?
O19 Na2 O8 81.1(5) . . ?
O19 Na2 O20 70.0(5) . . ?
O20 Na2 Si1 24.8(4) . . ?
O20 Na2 Si3 101.6(4) . . ?
O20 Na2 Si5 93.0(4) . . ?
O20 Na2 Cu3 37.0(4) . . ?
O20 Na2 O7 90.6(5) . . ?
O20 Na2 O8 120.8(4) . . ?
Si8 Na3 Si4 114.1(2) . . ?
Cu1 Na3 Si4 57.75(14) . . ?
Cu1 Na3 Si8 57.81(14) . . ?
O1 Na3 Si4 21.5(4) . . ?
O1 Na3 Si8 94.5(4) . . ?
O1 Na3 Cu1 36.9(3) . . ?
O2 Na3 Si4 93.8(4) . . ?
O2 Na3 Si8 22.3(3) . . ?
O2 Na3 Cu1 36.3(3) . . ?
O2 Na3 O1 73.2(5) . . ?
Si2 Na4 Si6 91.1(2) . . ?
Si2 Na4 Si10 116.9(3) . . ?
Si10 Na4 Si6 91.0(2) . . ?
Cu2 Na4 Si2 58.55(16) . . ?
Cu2 Na4 Si6 87.7(2) . . ?
Cu2 Na4 Si10 58.59(16) . . ?
O5 Na4 Si2 24.8(3) . . ?
O5 Na4 Si6 100.4(5) . . ?
O5 Na4 Si10 93.7(4) . . ?
O5 Na4 Cu2 37.5(3) . . ?
O5 Na4 O15 121.8(5) . . ?
O5 Na4 O16 91.3(5) . . ?
O6 Na4 Si2 93.3(4) . . ?
O6 Na4 Si6 100.3(5) . . ?
O6 Na4 Si10 25.1(3) . . ?
O6 Na4 Cu2 37.2(3) . . ?
O6 Na4 O5 69.2(5) . . ?
O6 Na4 O15 90.5(6) . . ?
O6 Na4 O16 121.7(6) . . ?
O15 Na4 Si2 118.3(4) . . ?
O15 Na4 Si6 28.3(3) . . ?
O15 Na4 Si10 72.4(3) . . ?
O15 Na4 Cu2 95.7(4) . . ?
O16 Na4 Si2 73.3(3) . . ?
O16 Na4 Si6 27.9(3) . . ?
O16 Na4 Si10 118.0(4) . . ?
O16 Na4 Cu2 96.2(4) . . ?
O16 Na4 O15 53.4(4) . . ?
O26 Si1 Na2 77.4(4) . . ?
O26 Si1 O16 105.4(7) . . ?
O26 Si1 C3AA 106.8(7) . . ?
O16 Si1 Na2 140.8(6) . . ?
O16 Si1 C3AA 108.9(8) . . ?
O20 Si1 O26 113.5(7) . . ?
O20 Si1 Na2 40.4(5) . . ?
O20 Si1 O16 110.5(8) . . ?
O20 Si1 C3AA 111.5(8) . . ?
C3AA Si1 Na2 107.4(6) . . ?
O26 Si2 Na4 76.5(4) . . ?
O26 Si2 O5 113.5(7) . . ?
O26 Si2 O7 107.1(7) . . ?
O26 Si2 C35 106.1(6) . . ?
O5 Si2 Na4 39.6(5) . . ?
O5 Si2 O7 111.3(7) . . ?
O5 Si2 C35 111.6(8) . . ?
O7 Si2 Na4 139.1(5) . . ?
O7 Si2 C35 106.8(7) . . ?
C35 Si2 Na4 111.2(6) . . ?
C47 Si3 Na2 141.2(6) . . ?
O3 Si3 Na2 106.5(5) . . ?
O3 Si3 C47 112.1(7) . . ?
O3 Si3 O7 110.9(7) . . ?
O3 Si3 O8 107.0(7) . . ?
O7 Si3 Na2 48.9(5) . . ?
O7 Si3 C47 110.3(8) . . ?
O8 Si3 Na2 59.8(5) . . ?
O8 Si3 C47 111.0(8) . . ?
O8 Si3 O7 105.4(7) . . ?
O29 Si4 Na3 94.2(4) . . ?
O29 Si4 O8 106.6(7) . . ?
O29 Si4 C53 105.0(6) . . ?
O1 Si4 O29 113.9(8) . . ?
O1 Si4 Na3 33.0(6) . . ?
O1 Si4 O8 108.8(8) . . ?
O1 Si4 C53 113.2(8) . . ?
O8 Si4 Na3 141.7(5) . . ?
O8 Si4 C53 108.9(7) . . ?
C53 Si4 Na3 95.6(5) . . ?
C34 Si5 Na2 108.4(9) . . ?
O29 Si5 C34 104.7(10) . . ?
O29 Si5 Na2 86.5(4) . . ?
O29 Si5 C37 108.3(7) . . ?
C37 Si5 Na2 99.0(7) . . ?
O14 Si5 C34 103.2(10) . . ?
O14 Si5 O29 108.7(7) . . ?
O14 Si5 Na2 140.0(6) . . ?
O14 Si5 C37 110.0(8) . . ?
O14 Si5 O19 109.0(7) . . ?
O19 Si5 C34 116.7(11) . . ?
O19 Si5 O29 113.8(7) . . ?
O19 Si5 Na2 33.8(5) . . ?
O19 Si5 C37 107.0(9) . . ?
O11 Si6 Na4 103.6(6) . . ?
O11 Si6 O15 111.6(8) . . ?
O11 Si6 O16 111.9(7) . . ?
O11 Si6 C71 112.2(7) . . ?
O15 Si6 Na4 56.1(6) . . ?
O15 Si6 C71 109.6(7) . . ?
O16 Si6 Na4 53.0(5) . . ?
O16 Si6 O15 102.2(8) . . ?
O16 Si6 C71 108.8(7) . . ?
C71 Si6 Na4 144.1(5) . . ?
O12 Si7 C77 111.7(7) . . ?
O12 Si7 O13 106.7(8) . . ?
O12 Si7 O14 108.7(8) . . ?
O13 Si7 C77 110.8(8) . . ?
O14 Si7 C77 109.0(7) . . ?
O14 Si7 O13 109.9(8) . . ?
O28 Si8 Na3 93.8(4) . . ?
O28 Si8 C59 104.1(7) . . ?
O2 Si8 O28 114.3(7) . . ?
O2 Si8 Na3 32.9(5) . . ?
O2 Si8 O9 111.0(8) . . ?
O2 Si8 C59 114.4(7) . . ?
O9 Si8 O28 105.2(6) . . ?
O9 Si8 Na3 143.7(6) . . ?
O9 Si8 C59 107.1(7) . . ?
C59 Si8 Na3 97.6(5) . . ?
O4 Si9 Na1 107.0(6) . . ?
O4 Si9 O9 107.9(7) . . ?
O4 Si9 O10 111.4(7) . . ?
O4 Si9 C83 110.4(7) . . ?
O9 Si9 Na1 50.4(5) . . ?
O9 Si9 C83 111.4(7) . . ?
O10 Si9 Na1 58.6(5) . . ?
O10 Si9 O9 105.4(8) . . ?
O10 Si9 C83 110.2(7) . . ?
C83 Si9 Na1 142.2(5) . . ?
O27 Si10 Na4 77.7(4) . . ?
O27 Si10 O10 106.4(7) . . ?
O27 Si10 C89 104.1(6) . . ?
O6 Si10 O27 113.6(8) . . ?
O6 Si10 Na4 38.5(6) . . ?
O6 Si10 O10 112.5(7) . . ?
O6 Si10 C89 111.3(9) . . ?
O10 Si10 Na4 139.8(5) . . ?
O10 Si10 C89 108.5(7) . . ?
C89 Si10 Na4 109.0(6) . . ?
O27 Si11 C38 100.5(10) . . ?
O27 Si11 Na1 86.3(4) . . ?
O27 Si11 C41 109.0(8) . . ?
O27 Si11 O15 103.6(7) . . ?
C38 Si11 Na1 107.0(10) . . ?
C41 Si11 Na1 94.4(10) . . ?
O15 Si11 C38 105.7(10) . . ?
O15 Si11 Na1 143.3(6) . . ?
O15 Si11 C41 114.6(11) . . ?
O17 Si11 O27 111.8(7) . . ?
O17 Si11 C38 119.5(12) . . ?
O17 Si11 Na1 32.9(6) . . ?
O17 Si11 C41 104.2(11) . . ?
O17 Si11 O15 113.8(8) . . ?
O28 Si12 Na1 76.7(4) . . ?
O28 Si12 C65 104.0(7) . . ?
O13 Si12 O28 109.0(7) . . ?
O13 Si12 Na1 139.0(6) . . ?
O13 Si12 C65 108.9(8) . . ?
O18 Si12 O28 112.4(7) . . ?
O18 Si12 Na1 38.1(6) . . ?
O18 Si12 O13 111.4(8) . . ?
O18 Si12 C65 110.9(8) . . ?
C65 Si12 Na1 108.8(5) . . ?
Cu2 Cu1 Na3 177.0(2) . . ?
O1 Cu1 Na3 46.2(4) . . ?
O1 Cu1 Cu2 134.2(4) . . ?
O2 Cu1 Na3 44.9(4) . . ?
O2 Cu1 Cu2 134.6(4) . . ?
O2 Cu1 O1 91.1(6) . . ?
O2 Cu1 O3 174.5(5) . . ?
O2 Cu1 O4 94.8(5) . . ?
O3 Cu1 Na3 140.5(3) . . ?
O3 Cu1 Cu2 39.9(3) . . ?
O3 Cu1 O1 94.4(6) . . ?
O3 Cu1 O4 79.8(5) . . ?
O4 Cu1 Na3 139.7(4) . . ?
O4 Cu1 Cu2 40.1(4) . . ?
O4 Cu1 O1 174.1(6) . . ?
Cu1 Cu2 Na4 155.2(2) . . ?
O3 Cu2 Na4 136.7(4) . . ?
O3 Cu2 Cu1 38.2(4) . . ?
O3 Cu2 O4 76.7(5) . . ?
O4 Cu2 Na4 136.2(4) . . ?
O4 Cu2 Cu1 38.7(4) . . ?
O5 Cu2 Na4 49.5(4) . . ?
O5 Cu2 Cu1 134.4(4) . . ?
O5 Cu2 O3 96.3(5) . . ?
O5 Cu2 O4 173.0(5) . . ?
O6 Cu2 Na4 48.3(4) . . ?
O6 Cu2 Cu1 135.7(4) . . ?
O6 Cu2 O3 173.8(6) . . ?
O6 Cu2 O4 97.2(5) . . ?
O6 Cu2 O5 89.8(5) . . ?
Cu4 Cu3 Na2 155.38(18) . . ?
O11 Cu3 Na2 137.5(4) . . ?
O11 Cu3 Cu4 39.0(4) . . ?
O11 Cu3 O12 78.7(5) . . ?
O12 Cu3 Na2 136.4(4) . . ?
O12 Cu3 Cu4 40.3(4) . . ?
O19 Cu3 Na2 46.3(5) . . ?
O19 Cu3 Cu4 133.8(4) . . ?
O19 Cu3 O11 172.1(6) . . ?
O19 Cu3 O12 94.8(6) . . ?
O20 Cu3 Na2 50.6(4) . . ?
O20 Cu3 Cu4 134.1(4) . . ?
O20 Cu3 O11 95.3(6) . . ?
O20 Cu3 O12 173.0(6) . . ?
O20 Cu3 O19 91.4(6) . . ?
Cu3 Cu4 Na1 154.0(3) . . ?
O11 Cu4 Na1 136.2(5) . . ?
O11 Cu4 Cu3 40.4(4) . . ?
O11 Cu4 O12 81.0(5) . . ?
O11 Cu4 O17 94.5(6) . . ?
O11 Cu4 O18 173.9(6) . . ?
O12 Cu4 Na1 134.8(5) . . ?
O12 Cu4 Cu3 41.3(4) . . ?
O17 Cu4 Na1 45.8(5) . . ?
O17 Cu4 Cu3 132.6(5) . . ?
O17 Cu4 O12 170.7(6) . . ?
O18 Cu4 Na1 49.9(5) . . ?
O18 Cu4 Cu3 135.1(4) . . ?
O18 Cu4 O12 94.1(6) . . ?
O18 Cu4 O17 90.9(6) . . ?
C5 O42 H42 109.3 . . ?
O42 C5 H5A 110.1 . . ?
O42 C5 H5B 110.1 . . ?
O42 C5 C6 107.9 . . ?
H5A C5 H5B 108.4 . . ?
C6 C5 H5A 110.1 . . ?
C6 C5 H5B 110.1 . . ?
C5 C6 H6A 109.5 . . ?
C5 C6 H6B 109.5 . . ?
C5 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
C97 O44 H44 110.8 . . ?
O44 C97 H97A 110.1 . . ?
O44 C97 H97B 110.1 . . ?
O44 C97 C98 107.84(9) . . ?
H97A C97 H97B 108.5 . . ?
C98 C97 H97A 110.1 . . ?
C98 C97 H97B 110.1 . . ?
C97 C98 H98A 109.5 . . ?
C97 C98 H98B 109.5 . . ?
C97 C98 H98C 109.5 . . ?
H98A C98 H98B 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C99 O45 H45A 110.0 . . ?
O45 C99 H99A 110.1 . . ?
O45 C99 H99B 110.1 . . ?
O45 C99 C100 107.9 . . ?
H99A C99 H99B 108.4 . . ?
C100 C99 H99A 110.1 . . ?
C100 C99 H99B 110.1 . . ?
C99 C100 H10D 115.6 . . ?
C99 C100 H10E 115.6 . . ?
C99 C100 H10F 115.6 . . ?
H10D C100 H10E 102.6 . . ?
H10D C100 H10F 102.6 . . ?
H10E C100 H10F 102.6 . . ?
C18 C41 Si11 121.8(15) . . ?
C18 C41 C15 120.0 . . ?
C15 C41 Si11 118.0(14) . . ?
C41 C18 H18 120.0 . . ?
C17 C18 C41 120.00(6) . . ?
C17 C18 H18 120.0 . . ?
C18 C17 H17 120.0 . . ?
C18 C17 C40 120.0 . . ?
C40 C17 H17 120.0 . . ?
C17 C40 H40 120.0 . . ?
C17 C40 C16 120.0 . . ?
C16 C40 H40 120.0 . . ?
C40 C16 H16 120.0 . . ?
C15 C16 C40 120.0 . . ?
C15 C16 H16 120.0 . . ?
C41 C15 H15 120.0 . . ?
C16 C15 C41 120.0 . . ?
C16 C15 H15 120.0 . . ?
C26 C37 Si5 116.0(12) . . ?
C26 C37 C4AA 120.0 . . ?
C4AA C37 Si5 123.6(12) . . ?
C37 C26 H26 120.0 . . ?
C25 C26 C37 120.0 . . ?
C25 C26 H26 120.0 . . ?
C26 C25 H25A 120.0 . . ?
C26 C25 C36 120.0 . . ?
C36 C25 H25A 120.0 . . ?
C25 C36 H36 120.0 . . ?
C24 C36 C25 120.0 . . ?
C24 C36 H36 120.0 . . ?
C36 C24 H24A 120.0 . . ?
C36 C24 C4AA 120.0 . . ?
C4AA C24 H24A 120.0 . . ?
C37 C4AA H4AA 120.0 . . ?
C24 C4AA C37 120.0 . . ?
C24 C4AA H4AA 120.0 . . ?
C48 C47 Si3 118.3(12) . . ?
C52 C47 Si3 124.9(12) . . ?
C52 C47 C48 116.7(13) . . ?
C47 C48 H48 119.5 . . ?
C49 C48 C47 120.7(15) . . ?
C49 C48 H48 119.7 . . ?
C48 C49 H49 119.3 . . ?
C50 C49 C48 121.1(15) . . ?
C50 C49 H49 119.6 . . ?
C49 C50 H50 120.5 . . ?
C49 C50 C51 118.9(15) . . ?
C51 C50 H50 120.6 . . ?
C50 C51 H51 119.8 . . ?
C52 C51 C50 120.5(15) . . ?
C52 C51 H51 119.8 . . ?
C47 C52 H52 119.1 . . ?
C51 C52 C47 122.1(15) . . ?
C51 C52 H52 118.9 . . ?
C82 C77 Si7 119.9(8) . . ?
C82 C77 C78 120.0 . . ?
C78 C77 Si7 120.0(8) . . ?
C77 C82 H82 120.0 . . ?
C77 C82 C81 120.0 . . ?
C81 C82 H82 120.0 . . ?
C82 C81 H81 120.0 . . ?
C82 C81 C80 120.0 . . ?
C80 C81 H81 120.0 . . ?
C81 C80 H80 120.0 . . ?
C79 C80 C81 120.0 . . ?
C79 C80 H80 120.0 . . ?
C80 C79 H79 120.0 . . ?
C80 C79 C78 120.0 . . ?
C78 C79 H79 120.0 . . ?
C77 C78 H78 120.0 . . ?
C79 C78 C77 120.0 . . ?
C79 C78 H78 120.0 . . ?
Si4 O1 Na3 125.6(9) . . ?
Si4 O1 Cu1 134.7(9) . . ?
Cu1 O1 Na3 96.9(6) . . ?
Si8 O2 Na3 124.8(8) . . ?
Si8 O2 Cu1 133.0(8) . . ?
Cu1 O2 Na3 98.9(6) . . ?
Si3 O3 Cu1 131.6(7) . . ?
Si3 O3 Cu2 125.3(7) . . ?
Cu1 O3 Cu2 102.0(5) . . ?
Si9 O4 Cu1 130.4(7) . . ?
Si9 O4 Cu2 127.7(8) . . ?
Cu1 O4 Cu2 101.3(5) . . ?
Si2 O5 Na4 115.6(7) . . ?
Si2 O5 Cu2 132.9(8) . . ?
Cu2 O5 Na4 93.0(5) . . ?
Si10 O6 Na4 116.4(8) . . ?
Si10 O6 Cu2 131.7(8) . . ?
Cu2 O6 Na4 94.6(6) . . ?
Si2 O7 Na2 118.5(7) . . ?
Si3 O7 Na2 102.5(6) . . ?
Si3 O7 Si2 125.2(8) . . ?
Si3 O8 Na2 90.9(6) . . ?
Si3 O8 Si4 131.3(8) . . ?
Si4 O8 Na2 121.1(7) . . ?
Si8 O9 Na1 121.2(7) . . ?
Si8 O9 Si9 126.2(9) . . ?
Si9 O9 Na1 99.9(7) . . ?
Si9 O10 Na1 91.2(6) . . ?
Si9 O10 Si10 128.1(8) . . ?
Si10 O10 Na1 121.0(7) . . ?
Si6 O11 Cu3 128.0(8) . . ?
Si6 O11 Cu4 130.9(8) . . ?
Cu4 O11 Cu3 100.6(6) . . ?
Si7 O12 Cu3 128.8(8) . . ?
Si7 O12 Cu4 131.7(8) . . ?
Cu4 O12 Cu3 98.4(7) . . ?
Si12 O13 Si7 130.2(10) . . ?
Si7 O14 Si5 134.7(10) . . ?
Si6 O15 Na4 95.6(7) . . ?
Si6 O15 Si11 124.4(9) . . ?
Si11 O15 Na4 112.2(7) . . ?
Si1 O16 Na4 112.8(7) . . ?
Si6 O16 Na4 99.1(6) . . ?
Si6 O16 Si1 125.6(9) . . ?
Si11 O17 Na1 125.5(9) . . ?
Si11 O17 Cu4 135.8(9) . . ?
Cu4 O17 Na1 96.5(6) . . ?
Si12 O18 Na1 117.5(8) . . ?
Si12 O18 Cu4 131.9(9) . . ?
Cu4 O18 Na1 92.5(7) . . ?
Si5 O19 Na2 123.2(7) . . ?
Si5 O19 Cu3 135.1(8) . . ?
Cu3 O19 Na2 96.9(6) . . ?
Si1 O20 Na2 114.8(8) . . ?
Si1 O20 Cu3 134.7(9) . . ?
Cu3 O20 Na2 92.4(6) . . ?
C35 C6AA H6AA 119.8 . . ?
C35 C6AA C7AA 120.0 . . ?
C7AA C6AA H6AA 120.2 . . ?
C6AA C35 Si2 118.0(9) . . ?
C2AA C35 Si2 122.0(9) . . ?
C2AA C35 C6AA 120.0 . . ?
C35 C2AA H2AA 120.0 . . ?
C1AA C2AA C35 120.0 . . ?
C1AA C2AA H2AA 120.0 . . ?
C2AA C1AA H1AA 120.0 . . ?
C2AA C1AA C0AA 120.0 . . ?
C0AA C1AA H1AA 120.0 . . ?
C1AA C0AA H0AA 120.0 . . ?
C7AA C0AA C1AA 120.0 . . ?
C7AA C0AA H0AA 120.0 . . ?
C6AA C7AA H7AA 120.0 . . ?
C0AA C7AA C6AA 120.0 . . ?
C0AA C7AA H7AA 120.0 . . ?
C3AA C46 H46 119.9 . . ?
C3AA C46 C45 120.0 . . ?
C45 C46 H46 120.1 . . ?
C46 C3AA Si1 119.6(11) . . ?
C46 C3AA C42 120.0 . . ?
C42 C3AA Si1 120.4(11) . . ?
C3AA C42 H42A 120.0 . . ?
C3AA C42 C43 120.0 . . ?
C43 C42 H42A 120.0 . . ?
C42 C43 H43 120.0 . . ?
C44 C43 C42 120.0 . . ?
C44 C43 H43 120.0 . . ?
C43 C44 H44A 120.0 . . ?
C45 C44 C43 120.0 . . ?
C45 C44 H44A 120.0 . . ?
C46 C45 H45 120.0 . . ?
C44 C45 C46 120.0 . . ?
C44 C45 H45 120.0 . . ?
C53 C58 H58 120.0 . . ?
C53 C58 C57 120.0 . . ?
C57 C58 H58 120.0 . . ?
C58 C53 Si4 117.6(9) . . ?
C54 C53 Si4 122.4(9) . . ?
C54 C53 C58 120.0 . . ?
C53 C54 H54 120.0 . . ?
C55 C54 C53 120.0 . . ?
C55 C54 H54 120.0 . . ?
C54 C55 H55 120.0 . . ?
C54 C55 C56 120.0 . . ?
C56 C55 H55 120.0 . . ?
C55 C56 H56 120.0 . . ?
C57 C56 C55 120.0 . . ?
C57 C56 H56 120.0 . . ?
C58 C57 H57 120.0 . . ?
C56 C57 C58 120.0 . . ?
C56 C57 H57 120.0 . . ?
C64 C59 Si8 119.7(8) . . ?
C64 C59 C60 120.0 . . ?
C60 C59 Si8 120.3(8) . . ?
C59 C64 H64 120.0 . . ?
C63 C64 C59 120.0 . . ?
C63 C64 H64 120.0 . . ?
C64 C63 H63 120.0 . . ?
C64 C63 C62 120.0 . . ?
C62 C63 H63 120.0 . . ?
C63 C62 H62 120.0 . . ?
C63 C62 C61 120.0 . . ?
C61 C62 H62 120.0 . . ?
C62 C61 H61 120.0 . . ?
C60 C61 C62 120.0 . . ?
C60 C61 H61 120.0 . . ?
C59 C60 H60 120.0 . . ?
C61 C60 C59 120.0 . . ?
C61 C60 H60 120.0 . . ?
C70 C65 Si12 120.7(10) . . ?
C70 C65 C66 120.0 . . ?
C66 C65 Si12 119.3(10) . . ?
C65 C70 H70 120.0 . . ?
C69 C70 C65 120.0 . . ?
C69 C70 H70 120.0 . . ?
C70 C69 H69 120.0 . . ?
C68 C69 C70 120.0 . . ?
C68 C69 H69 120.0 . . ?
C69 C68 H68 120.0 . . ?
C67 C68 C69 120.0 . . ?
C67 C68 H68 120.0 . . ?
C68 C67 H67 120.0 . . ?
C68 C67 C66 120.0 . . ?
C66 C67 H67 120.0 . . ?
C65 C66 H66 120.0 . . ?
C67 C66 C65 120.0 . . ?
C67 C66 H66 120.0 . . ?
C74 C75 H75 120.0 . . ?
C74 C75 C76 120.0 . . ?
C76 C75 H75 120.0 . . ?
C75 C74 H74 120.0 . . ?
C75 C74 C73 120.0 . . ?
C73 C74 H74 120.0 . . ?
C74 C73 H73 120.0 . . ?
C74 C73 C72 120.0 . . ?
C72 C73 H73 120.0 . . ?
C73 C72 H72 120.0 . . ?
C71 C72 C73 120.0 . . ?
C71 C72 H72 120.0 . . ?
C72 C71 Si6 120.4(7) . . ?
C72 C71 C76 120.0 . . ?
C76 C71 Si6 119.6(7) . . ?
C75 C76 H76 120.0 . . ?
C71 C76 C75 120.0 . . ?
C71 C76 H76 120.0 . . ?
C84 C83 Si9 121.4(8) . . ?
C84 C83 C88 120.0 . . ?
C88 C83 Si9 118.6(8) . . ?
C83 C84 H84 120.0 . . ?
C83 C84 C85 120.0 . . ?
C85 C84 H84 120.0 . . ?
C84 C85 H85 120.0 . . ?
C84 C85 C86 120.0 . . ?
C86 C85 H85 120.0 . . ?
C85 C86 H86 120.0 . . ?
C85 C86 C87 120.0 . . ?
C87 C86 H86 120.0 . . ?
C86 C87 H87 120.0 . . ?
C88 C87 C86 120.0 . . ?
C88 C87 H87 120.0 . . ?
C83 C88 H88 120.0 . . ?
C87 C88 C83 120.0 . . ?
C87 C88 H88 120.0 . . ?
C94 C89 Si10 119.8(9) . . ?
C94 C89 C90 120.0 . . ?
C90 C89 Si10 120.1(9) . . ?
C89 C94 H94 120.0 . . ?
C93 C94 C89 120.0 . . ?
C93 C94 H94 120.0 . . ?
C94 C93 H93 120.0 . . ?
C92 C93 C94 120.0 . . ?
C92 C93 H93 120.0 . . ?
C93 C92 H92 120.0 . . ?
C93 C92 C91 120.0 . . ?
C91 C92 H92 120.0 . . ?
C92 C91 H91 120.0 . . ?
C90 C91 C92 120.0 . . ?
C90 C91 H91 120.0 . . ?
C89 C90 H90 120.0 . . ?
C91 C90 C89 120.0 . . ?
C91 C90 H90 120.0 . . ?
C95 O43 H43A 126.3 . . ?
O43 C95 H95A 110.1 . . ?
O43 C95 H95B 110.1 . . ?
O43 C95 C96 107.9 . . ?
H95A C95 H95B 108.4 . . ?
C96 C95 H95A 110.1 . . ?
C96 C95 H95B 110.1 . . ?
C95 C96 H96A 109.5 . . ?
C95 C96 H96B 109.5 . . ?
C95 C96 H96C 109.5 . . ?
H96A C96 H96B 109.4 . . ?
H96A C96 H96C 109.4 . . ?
H96B C96 H96C 109.4 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C34 C19 C20 C23 0.0 . . . . ?
C34 Si5 C37 C26 -115(7) . . . . ?
C34 Si5 C37 C4AA 72(7) . . . . ?
C34 Si5 O14 Si7 119.5(14) . . . . ?
C34 Si5 O19 Na2 83.2(14) . . . . ?
C34 Si5 O19 Cu3 -127.3(15) . . . . ?
C19 C34 C22 C21 0.0 . . . . ?
C19 C34 Si5 O29 -61.9(19) . . . . ?
C19 C34 Si5 Na2 -153.1(15) . . . . ?
C19 C34 Si5 C37 -175(8) . . . . ?
C19 C34 Si5 O14 51.8(19) . . . . ?
C19 C34 Si5 O19 171.3(15) . . . . ?
C19 C20 C23 C21 0.0 . . . . ?
C20 C23 C21 C22 0.0 . . . . ?
C23 C21 C22 C34 0.0 . . . . ?
C22 C34 C19 C20 0.0 . . . . ?
C22 C34 Si5 O29 111.1(12) . . . . ?
C22 C34 Si5 Na2 20.0(14) . . . . ?
C22 C34 Si5 C37 -2(6) . . . . ?
C22 C34 Si5 O14 -135.1(12) . . . . ?
C22 C34 Si5 O19 -15.6(16) . . . . ?
O26 Si1 O16 Na4 10.6(8) . . . . ?
O26 Si1 O16 Si6 131.4(10) . . . . ?
O26 Si1 O20 Na2 28.7(10) . . . . ?
O26 Si1 O20 Cu3 -92.8(12) . . . . ?
O26 Si1 C3AA C46 14.3(11) . . . . ?
O26 Si1 C3AA C42 -166.6(9) . . . . ?
O26 Si2 O5 Na4 22.3(10) . . . . ?
O26 Si2 O5 Cu2 -99.3(11) . . . . ?
O26 Si2 O7 Na2 6.6(8) . . . . ?
O26 Si2 O7 Si3 139.8(9) . . . . ?
O26 Si2 C35 C6AA 50.9(10) . . . . ?
O26 Si2 C35 C2AA -131.4(10) . . . . ?
O27 Si10 O6 Na4 -23.0(11) . . . . ?
O27 Si10 O6 Cu2 101.2(13) . . . . ?
O27 Si10 O10 Na1 -14.9(8) . . . . ?
O27 Si10 O10 Si9 -134.9(10) . . . . ?
O27 Si10 C89 C94 -13.1(12) . . . . ?
O27 Si10 C89 C90 169.7(11) . . . . ?
O27 Si11 O15 Na4 -20.7(7) . . . . ?
O27 Si11 O15 Si6 -134.7(10) . . . . ?
O27 Si11 O17 Na1 -41.7(12) . . . . ?
O27 Si11 O17 Cu4 116.7(12) . . . . ?
O28 Si8 O2 Na3 55.7(11) . . . . ?
O28 Si8 O2 Cu1 -99.2(13) . . . . ?
O28 Si8 O9 Na1 8.2(9) . . . . ?
O28 Si8 O9 Si9 142.0(9) . . . . ?
O28 Si8 C59 C64 -131.4(9) . . . . ?
O28 Si8 C59 C60 49.2(11) . . . . ?
O28 Si12 O13 Si7 134.9(11) . . . . ?
O28 Si12 O18 Na1 21.7(11) . . . . ?
O28 Si12 O18 Cu4 -100.6(11) . . . . ?
O28 Si12 C65 C70 19.0(10) . . . . ?
O28 Si12 C65 C66 -161.1(9) . . . . ?
O29 Si4 O1 Na3 -57.7(13) . . . . ?
O29 Si4 O1 Cu1 98.2(15) . . . . ?
O29 Si4 O8 Na2 -10.6(8) . . . . ?
O29 Si4 O8 Si3 -134.3(11) . . . . ?
O29 Si4 C53 C58 164.2(9) . . . . ?
O29 Si4 C53 C54 -16.5(12) . . . . ?
O29 Si5 C37 C26 174.7(10) . . . . ?
O29 Si5 C37 C4AA 1.9(17) . . . . ?
O29 Si5 O14 Si7 -129.8(11) . . . . ?
O29 Si5 O19 Na2 -38.9(11) . . . . ?
O29 Si5 O19 Cu3 110.6(12) . . . . ?
O31 C33 C5AA O30 -58.5 . . . . ?
O30 C31 C32 O31 58.9 . . . . ?
C33 O31 C32 C31 -57.0 . . . . ?
C5AA O30 C31 C32 -58.8 . . . . ?
C31 O30 C5AA C33 58.3 . . . . ?
C32 O31 C33 C5AA 57.1 . . . . ?
C38 C14 C13 C39 0.0 . . . . ?
C38 Si11 O15 Na4 -126.0(11) . . . . ?
C38 Si11 O15 Si6 120.0(14) . . . . ?
C38 Si11 O17 Na1 75.1(15) . . . . ?
C38 Si11 O17 Cu4 -126.4(15) . . . . ?
C14 C38 C11 C12 0.0 . . . . ?
C14 C38 Si11 O27 -46.0(17) . . . . ?
C14 C38 Si11 Na1 -135.3(15) . . . . ?
C14 C38 Si11 C41 -171(6) . . . . ?
C14 C38 Si11 O15 61.6(18) . . . . ?
C14 C38 Si11 O17 -168.6(15) . . . . ?
C14 C13 C39 C12 0.0 . . . . ?
C13 C39 C12 C11 0.0 . . . . ?
C39 C12 C11 C38 0.0 . . . . ?
C11 C38 C14 C13 0.0 . . . . ?
C11 C38 Si11 O27 137.1(17) . . . . ?
C11 C38 Si11 Na1 47.8(19) . . . . ?
C11 C38 Si11 C41 12(4) . . . . ?
C11 C38 Si11 O15 -115.4(18) . . . . ?
C11 C38 Si11 O17 14(2) . . . . ?
Na1 O31 C33 C5AA -108.7(11) 2_554 . . . ?
Na1 O31 C32 C31 109.9(10) 2_554 . . . ?
Na1 Si9 O4 Cu1 93.6(11) . . . . ?
Na1 Si9 O4 Cu2 -97.0(10) . . . . ?
Na1 Si9 O9 Si8 -141.2(12) . . . . ?
Na1 Si9 O10 Si10 132.1(11) . . . . ?
Na1 Si9 C83 C84 -33.7(13) . . . . ?
Na1 Si9 C83 C88 144.7(8) . . . . ?
Na1 Si11 O15 Na4 81.6(11) . . . . ?
Na1 Si11 O15 Si6 -32.4(18) . . . . ?
Na1 Si11 O17 Cu4 158(2) . . . . ?
Na1 Si12 O13 Si7 43.5(18) . . . . ?
Na1 Si12 O18 Cu4 -122.3(16) . . . . ?
Na1 Si12 C65 C70 99.5(9) . . . . ?
Na1 Si12 C65 C66 -80.6(10) . . . . ?
Na2 O30 C5AA C33 -110.8(10) . . . . ?
Na2 O30 C31 C32 109.1(11) . . . . ?
Na2 Si1 O16 Na4 -78.2(10) . . . . ?
Na2 Si1 O16 Si6 42.6(16) . . . . ?
Na2 Si1 O20 Cu3 -121.5(15) . . . . ?
Na2 Si1 C3AA C46 96.0(10) . . . . ?
Na2 Si1 C3AA C42 -84.9(9) . . . . ?
Na2 Si3 C47 C48 147.5(10) . . . . ?
Na2 Si3 C47 C52 -29.6(19) . . . . ?
Na2 Si3 O3 Cu1 -99.3(10) . . . . ?
Na2 Si3 O3 Cu2 95.2(8) . . . . ?
Na2 Si3 O7 Si2 -139.0(12) . . . . ?
Na2 Si3 O8 Si4 134.6(13) . . . . ?
Na2 Si5 C37 C26 85.4(10) . . . . ?
Na2 Si5 C37 C4AA -87.4(15) . . . . ?
Na2 Si5 O14 Si7 -22.1(17) . . . . ?
Na2 Si5 O19 Cu3 149.5(19) . . . . ?
Na2 Cu3 O19 Si5 -154.6(16) . . . . ?
Na2 Cu3 O20 Si1 129.2(14) . . . . ?
Na3 Si4 O1 Cu1 156(2) . . . . ?
Na3 Si4 O8 Na2 109.6(8) . . . . ?
Na3 Si4 O8 Si3 -14.1(19) . . . . ?
Na3 Si4 C53 C58 68.3(9) . . . . ?
Na3 Si4 C53 C54 -112.5(10) . . . . ?
Na3 Si8 O2 Cu1 -155(2) . . . . ?
Na3 Si8 O9 Na1 -110.8(9) . . . . ?
Na3 Si8 O9 Si9 23.0(16) . . . . ?
Na3 Si8 C59 C64 -35.5(10) . . . . ?
Na3 Si8 C59 C60 145.1(9) . . . . ?
Na4 Si2 O5 Cu2 -121.6(16) . . . . ?
Na4 Si2 O7 Na2 -82.3(9) . . . . ?
Na4 Si2 O7 Si3 50.8(14) . . . . ?
Na4 Si2 C35 C6AA 132.3(8) . . . . ?
Na4 Si2 C35 C2AA -49.9(11) . . . . ?
Na4 Si6 O11 Cu3 92.7(9) . . . . ?
Na4 Si6 O11 Cu4 -96.9(10) . . . . ?
Na4 Si6 O15 Si11 121.8(12) . . . . ?
Na4 Si6 O16 Si1 -126.7(12) . . . . ?
Na4 Si6 C71 C72 49.4(13) . . . . ?
Na4 Si6 C71 C76 -131.1(8) . . . . ?
Na4 Si10 O6 Cu2 124.1(19) . . . . ?
Na4 Si10 O10 Na1 75.4(10) . . . . ?
Na4 Si10 O10 Si9 -44.7(15) . . . . ?
Na4 Si10 C89 C94 -94.8(11) . . . . ?
Na4 Si10 C89 C90 88.1(11) . . . . ?
Si1 O26 Si2 Na4 75.2(10) . . . . ?
Si1 O26 Si2 O5 60.7(13) . . . . ?
Si1 O26 Si2 O7 -62.5(12) . . . . ?
Si1 O26 Si2 C35 -176.4(10) . . . . ?
Si1 C3AA C42 C43 -179.1(11) . . . . ?
Si2 O26 Si1 Na2 61.3(10) . . . . ?
Si2 O26 Si1 O16 -78.3(12) . . . . ?
Si2 O26 Si1 O20 42.7(13) . . . . ?
Si2 O26 Si1 C3AA 165.9(10) . . . . ?
Si2 C35 C2AA C1AA -177.7(12) . . . . ?
Si3 C47 C48 C49 -176.7(14) . . . . ?
Si3 C47 C52 C51 177.1(15) . . . . ?
Si4 O29 Si5 C34 -166.6(12) . . . . ?
Si4 O29 Si5 Na2 -58.5(10) . . . . ?
Si4 O29 Si5 C37 -156.9(11) . . . . ?
Si4 O29 Si5 O14 83.6(11) . . . . ?
Si4 O29 Si5 O19 -38.0(13) . . . . ?
Si4 C53 C54 C55 -179.2(13) . . . . ?
Si5 C34 C19 C20 173(2) . . . . ?
Si5 C34 C22 C21 -174(2) . . . . ?
Si5 O29 Si4 Na3 -88.3(10) . . . . ?
Si5 O29 Si4 O1 -60.8(13) . . . . ?
Si5 O29 Si4 O8 59.2(11) . . . . ?
Si5 O29 Si4 C53 174.7(10) . . . . ?
Si5 C37 C26 C25 -173.0(16) . . . . ?
Si5 C37 C4AA C24 172.5(17) . . . . ?
Si6 C71 C76 C75 -179.5(10) . . . . ?
Si7 C77 C82 C81 -176.6(11) . . . . ?
Si7 C77 C78 C79 176.6(11) . . . . ?
Si8 O28 Si12 Na1 64.5(8) . . . . ?
Si8 O28 Si12 O13 -73.1(11) . . . . ?
Si8 O28 Si12 O18 51.0(12) . . . . ?
Si8 O28 Si12 C65 171.0(9) . . . . ?
Si8 C59 C64 C63 -179.4(13) . . . . ?
Si8 C59 C60 C61 179.4(13) . . . . ?
Si9 C83 C84 C85 178.3(11) . . . . ?
Si9 C83 C88 C87 -178.4(10) . . . . ?
Si10 O27 Si11 C38 -164.0(12) . . . . ?
Si10 O27 Si11 Na1 -57.4(9) . . . . ?
Si10 O27 Si11 C41 -150.8(12) . . . . ?
Si10 O27 Si11 O15 86.8(10) . . . . ?
Si10 O27 Si11 O17 -36.1(12) . . . . ?
Si10 C89 C94 C93 -177.1(13) . . . . ?
Si10 C89 C90 C91 177.1(13) . . . . ?
Si11 O27 Si10 Na4 -77.9(9) . . . . ?
Si11 O27 Si10 O6 -63.5(12) . . . . ?
Si11 O27 Si10 O10 60.8(11) . . . . ?
Si11 O27 Si10 C89 175.4(9) . . . . ?
Si11 C38 C14 C13 -177(2) . . . . ?
Si11 C38 C11 C12 177(2) . . . . ?
Si11 C41 C18 C17 -175(3) . . . . ?
Si11 C41 C15 C16 175(2) . . . . ?
Si12 O28 Si8 Na3 81.7(9) . . . . ?
Si12 O28 Si8 O2 55.0(11) . . . . ?
Si12 O28 Si8 O9 -67.0(11) . . . . ?
Si12 O28 Si8 C59 -179.5(9) . . . . ?
Si12 C65 C70 C69 179.9(12) . . . . ?
Si12 C65 C66 C67 -179.9(11) . . . . ?
Cu4 Cu3 O19 Na2 145.7(4) . . . . ?
Cu4 Cu3 O19 Si5 -9.0(16) . . . . ?
Cu4 Cu3 O20 Na2 -147.4(3) . . . . ?
Cu4 Cu3 O20 Si1 -18.2(15) . . . . ?
C41 Si11 O15 Na4 -139.3(9) . . . . ?
C41 Si11 O15 Si6 106.7(13) . . . . ?
C41 Si11 O17 Na1 75.8(13) . . . . ?
C41 Si11 O17 Cu4 -125.7(14) . . . . ?
C41 C18 C17 C40 0.0 . . . . ?
C18 C41 C15 C16 0.0 . . . . ?
C18 C17 C40 C16 0.0 . . . . ?
C17 C40 C16 C15 0.0 . . . . ?
C40 C16 C15 C41 0.0 . . . . ?
C15 C41 C18 C17 0.0 . . . . ?
C37 Si5 O14 Si7 111.8(12) . . . . ?
C37 Si5 O19 Na2 80.7(11) . . . . ?
C37 Si5 O19 Cu3 -129.9(12) . . . . ?
C37 C26 C25 C36 0.0 . . . . ?
C26 C37 C4AA C24 0.0 . . . . ?
C26 C25 C36 C24 0.0 . . . . ?
C25 C36 C24 C4AA 0.0 . . . . ?
C36 C24 C4AA C37 0.0 . . . . ?
C4AA C37 C26 C25 0.0 . . . . ?
C47 Si3 O3 Cu1 85.3(12) . . . . ?
C47 Si3 O3 Cu2 -80.1(11) . . . . ?
C47 Si3 O7 Na2 -141.3(6) . . . . ?
C47 Si3 O7 Si2 79.8(11) . . . . ?
C47 Si3 O8 Na2 137.9(6) . . . . ?
C47 Si3 O8 Si4 -87.5(13) . . . . ?
C47 C48 C49 C50 -1(2) . . . . ?
C48 C47 C52 C51 0(2) . . . . ?
C48 C49 C50 C51 1(2) . . . . ?
C49 C50 C51 C52 0(2) . . . . ?
C50 C51 C52 C47 0(2) . . . . ?
C52 C47 C48 C49 1(2) . . . . ?
C77 Si7 O12 Cu3 83.6(11) . . . . ?
C77 Si7 O12 Cu4 -81.7(12) . . . . ?
C77 Si7 O13 Si12 85.4(14) . . . . ?
C77 Si7 O14 Si5 -95.5(12) . . . . ?
C77 C82 C81 C80 0.0 . . . . ?
C82 C77 C78 C79 0.0 . . . . ?
C82 C81 C80 C79 0.0 . . . . ?
C81 C80 C79 C78 0.0 . . . . ?
C80 C79 C78 C77 0.0 . . . . ?
C78 C77 C82 C81 0.0 . . . . ?
O1 Si4 O8 Na2 112.7(9) . . . . ?
O1 Si4 O8 Si3 -11.0(15) . . . . ?
O1 Si4 C53 C58 39.3(12) . . . . ?
O1 Si4 C53 C54 -141.4(11) . . . . ?
O2 Si8 O9 Na1 -115.9(9) . . . . ?
O2 Si8 O9 Si9 17.9(13) . . . . ?
O2 Si8 C59 C64 -6.0(13) . . . . ?
O2 Si8 C59 C60 174.6(11) . . . . ?
O3 Si3 C47 C48 -39.7(14) . . . . ?
O3 Si3 C47 C52 143.2(13) . . . . ?
O3 Si3 O7 Na2 94.0(7) . . . . ?
O3 Si3 O7 Si2 -45.0(12) . . . . ?
O3 Si3 O8 Na2 -99.6(6) . . . . ?
O3 Si3 O8 Si4 35.0(14) . . . . ?
O4 Si9 O9 Na1 97.6(7) . . . . ?
O4 Si9 O9 Si8 -43.6(12) . . . . ?
O4 Si9 O10 Na1 -97.4(7) . . . . ?
O4 Si9 O10 Si10 34.6(13) . . . . ?
O4 Si9 C83 C84 138.4(9) . . . . ?
O4 Si9 C83 C88 -43.2(10) . . . . ?
O5 Si2 O7 Na2 -118.0(8) . . . . ?
O5 Si2 O7 Si3 15.2(13) . . . . ?
O5 Si2 C35 C6AA 175.0(9) . . . . ?
O5 Si2 C35 C2AA -7.2(12) . . . . ?
O6 Si10 O10 Na1 110.0(9) . . . . ?
O6 Si10 O10 Si9 -10.0(14) . . . . ?
O6 Si10 C89 C94 -135.9(11) . . . . ?
O6 Si10 C89 C90 47.0(13) . . . . ?
O7 Si2 O5 Na4 143.2(7) . . . . ?
O7 Si2 O5 Cu2 21.6(14) . . . . ?
O7 Si2 C35 C6AA -63.1(10) . . . . ?
O7 Si2 C35 C2AA 114.6(11) . . . . ?
O7 Si3 C47 C48 -163.7(11) . . . . ?
O7 Si3 C47 C52 19.2(16) . . . . ?
O7 Si3 O3 Cu1 -151.0(9) . . . . ?
O7 Si3 O3 Cu2 43.6(11) . . . . ?
O7 Si3 O8 Na2 18.5(7) . . . . ?
O7 Si3 O8 Si4 153.1(11) . . . . ?
O8 Si3 C47 C48 79.8(13) . . . . ?
O8 Si3 C47 C52 -97.2(14) . . . . ?
O8 Si3 O3 Cu1 -36.6(13) . . . . ?
O8 Si3 O3 Cu2 158.0(8) . . . . ?
O8 Si3 O7 Na2 -21.4(8) . . . . ?
O8 Si3 O7 Si2 -160.4(9) . . . . ?
O8 Si4 O1 Na3 -176.5(10) . . . . ?
O8 Si4 O1 Cu1 -20.6(18) . . . . ?
O8 Si4 C53 C58 -81.9(11) . . . . ?
O8 Si4 C53 C54 97.4(11) . . . . ?
O9 Si8 O2 Na3 174.5(8) . . . . ?
O9 Si8 O2 Cu1 19.5(16) . . . . ?
O9 Si8 C59 C64 117.5(10) . . . . ?
O9 Si8 C59 C60 -61.9(12) . . . . ?
O9 Si9 O4 Cu1 40.6(13) . . . . ?
O9 Si9 O4 Cu2 -150.0(10) . . . . ?
O9 Si9 O10 Na1 19.3(7) . . . . ?
O9 Si9 O10 Si10 151.4(10) . . . . ?
O9 Si9 C83 C84 18.5(11) . . . . ?
O9 Si9 C83 C88 -163.1(8) . . . . ?
O10 Si9 O4 Cu1 155.9(10) . . . . ?
O10 Si9 O4 Cu2 -34.7(13) . . . . ?
O10 Si9 O9 Na1 -21.6(7) . . . . ?
O10 Si9 O9 Si8 -162.8(9) . . . . ?
O10 Si9 C83 C84 -98.1(10) . . . . ?
O10 Si9 C83 C88 80.3(9) . . . . ?
O10 Si10 O6 Na4 -143.9(8) . . . . ?
O10 Si10 O6 Cu2 -19.8(17) . . . . ?
O10 Si10 C89 C94 99.9(12) . . . . ?
O10 Si10 C89 C90 -77.2(13) . . . . ?
O11 Si6 O15 Na4 -92.2(7) . . . . ?
O11 Si6 O15 Si11 29.6(13) . . . . ?
O11 Si6 O16 Na4 90.9(7) . . . . ?
O11 Si6 O16 Si1 -35.8(13) . . . . ?
O11 Si6 C71 C72 -134.1(9) . . . . ?
O11 Si6 C71 C76 45.4(10) . . . . ?
O11 Cu3 O20 Na2 -152.0(5) . . . . ?
O11 Cu3 O20 Si1 -22.7(12) . . . . ?
O12 Si7 C77 C82 -143.9(9) . . . . ?
O12 Si7 C77 C78 39.5(11) . . . . ?
O12 Si7 O13 Si12 -36.5(15) . . . . ?
O12 Si7 O14 Si5 26.5(14) . . . . ?
O12 Cu3 O19 Na2 157.5(6) . . . . ?
O12 Cu3 O19 Si5 2.8(13) . . . . ?
O13 Si7 C77 C82 97.3(10) . . . . ?
O13 Si7 C77 C78 -79.3(11) . . . . ?
O13 Si7 O12 Cu3 -155.2(9) . . . . ?
O13 Si7 O12 Cu4 39.6(13) . . . . ?
O13 Si7 O14 Si5 142.9(11) . . . . ?
O13 Si12 O18 Na1 144.4(9) . . . . ?
O13 Si12 O18 Cu4 22.1(15) . . . . ?
O13 Si12 C65 C70 -97.0(11) . . . . ?
O13 Si12 C65 C66 82.8(11) . . . . ?
O14 Si5 C37 C26 -66.7(13) . . . . ?
O14 Si5 C37 C4AA 120.6(15) . . . . ?
O14 Si5 O19 Na2 -160.4(8) . . . . ?
O14 Si5 O19 Cu3 -11.0(15) . . . . ?
O14 Si7 C77 C82 -23.8(11) . . . . ?
O14 Si7 C77 C78 159.7(9) . . . . ?
O14 Si7 O12 Cu3 -36.8(12) . . . . ?
O14 Si7 O12 Cu4 158.0(10) . . . . ?
O14 Si7 O13 Si12 -154.1(12) . . . . ?
O15 Si6 O11 Cu3 151.2(10) . . . . ?
O15 Si6 O11 Cu4 -38.4(13) . . . . ?
O15 Si6 O16 Na4 -28.7(7) . . . . ?
O15 Si6 O16 Si1 -155.4(10) . . . . ?
O15 Si6 C71 C72 -9.4(11) . . . . ?
O15 Si6 C71 C76 170.1(8) . . . . ?
O15 Si11 O17 Na1 -158.7(9) . . . . ?
O15 Si11 O17 Cu4 -0.3(16) . . . . ?
O16 Si1 O20 Na2 146.8(7) . . . . ?
O16 Si1 O20 Cu3 25.3(14) . . . . ?
O16 Si1 C3AA C46 -99.1(11) . . . . ?
O16 Si1 C3AA C42 80.0(11) . . . . ?
O16 Si6 O11 Cu3 37.4(13) . . . . ?
O16 Si6 O11 Cu4 -152.2(10) . . . . ?
O16 Si6 O15 Na4 27.5(7) . . . . ?
O16 Si6 O15 Si11 149.3(10) . . . . ?
O16 Si6 C71 C72 101.6(9) . . . . ?
O16 Si6 C71 C76 -78.9(9) . . . . ?
O17 Si11 O15 Na4 100.9(9) . . . . ?
O17 Si11 O15 Si6 -13.1(14) . . . . ?
O18 Si12 O13 Si7 10.3(16) . . . . ?
O18 Si12 C65 C70 140.0(9) . . . . ?
O18 Si12 C65 C66 -40.1(12) . . . . ?
O19 Si5 C37 C26 51.6(12) . . . . ?
O19 Si5 C37 C4AA -121.1(15) . . . . ?
O19 Si5 O14 Si7 -5.3(14) . . . . ?
O19 Cu3 O20 Na2 23.9(6) . . . . ?
O19 Cu3 O20 Si1 153.1(12) . . . . ?
O20 Si1 O16 Na4 -112.4(8) . . . . ?
O20 Si1 O16 Si6 8.4(13) . . . . ?
O20 Si1 C3AA C46 138.8(10) . . . . ?
O20 Si1 C3AA C42 -42.2(12) . . . . ?
O20 Cu3 O19 Na2 -25.6(6) . . . . ?
O20 Cu3 O19 Si5 179.8(12) . . . . ?
C6AA C35 C2AA C1AA 0.0 . . . . ?
C35 Si2 O5 Na4 -97.5(9) . . . . ?
C35 Si2 O5 Cu2 140.8(11) . . . . ?
C35 Si2 O7 Na2 120.0(7) . . . . ?
C35 Si2 O7 Si3 -106.8(10) . . . . ?
C35 C6AA C7AA C0AA 0.0 . . . . ?
C35 C2AA C1AA C0AA 0.0 . . . . ?
C2AA C1AA C0AA C7AA 0.0 . . . . ?
C1AA C0AA C7AA C6AA 0.0 . . . . ?
C7AA C6AA C35 Si2 177.8(11) . . . . ?
C7AA C6AA C35 C2AA 0.0 . . . . ?
C46 C3AA C42 C43 0.0 . . . . ?
C3AA Si1 O16 Na4 124.9(8) . . . . ?
C3AA Si1 O16 Si6 -114.3(11) . . . . ?
C3AA Si1 O20 Na2 -91.9(9) . . . . ?
C3AA Si1 O20 Cu3 146.5(11) . . . . ?
C3AA C46 C45 C44 0.0 . . . . ?
C3AA C42 C43 C44 0.0 . . . . ?
C42 C43 C44 C45 0.0 . . . . ?
C43 C44 C45 C46 0.0 . . . . ?
C45 C46 C3AA Si1 179.1(11) . . . . ?
C45 C46 C3AA C42 0.0 . . . . ?
C58 C53 C54 C55 0.0 . . . . ?
C53 Si4 O1 Na3 62.2(14) . . . . ?
C53 Si4 O1 Cu1 -141.8(13) . . . . ?
C53 Si4 O8 Na2 -123.4(7) . . . . ?
C53 Si4 O8 Si3 112.8(12) . . . . ?
C53 C58 C57 C56 0.0 . . . . ?
C53 C54 C55 C56 0.0 . . . . ?
C54 C55 C56 C57 0.0 . . . . ?
C55 C56 C57 C58 0.0 . . . . ?
C57 C58 C53 Si4 179.3(12) . . . . ?
C57 C58 C53 C54 0.0 . . . . ?
C59 Si8 O2 Na3 -64.2(13) . . . . ?
C59 Si8 O2 Cu1 140.9(12) . . . . ?
C59 Si8 O9 Na1 118.5(8) . . . . ?
C59 Si8 O9 Si9 -107.6(10) . . . . ?
C59 C64 C63 C62 0.0 . . . . ?
C64 C59 C60 C61 0.0 . . . . ?
C64 C63 C62 C61 0.0 . . . . ?
C63 C62 C61 C60 0.0 . . . . ?
C62 C61 C60 C59 0.0 . . . . ?
C60 C59 C64 C63 0.0 . . . . ?
C65 Si12 O13 Si7 -112.3(13) . . . . ?
C65 Si12 O18 Na1 -94.2(10) . . . . ?
C65 Si12 O18 Cu4 143.6(11) . . . . ?
C65 C70 C69 C68 0.0 . . . . ?
C70 C65 C66 C67 0.0 . . . . ?
C70 C69 C68 C67 0.0 . . . . ?
C69 C68 C67 C66 0.0 . . . . ?
C68 C67 C66 C65 0.0 . . . . ?
C66 C65 C70 C69 0.0 . . . . ?
C75 C74 C73 C72 0.0 . . . . ?
C74 C75 C76 C71 0.0 . . . . ?
C74 C73 C72 C71 0.0 . . . . ?
C73 C72 C71 Si6 179.5(10) . . . . ?
C73 C72 C71 C76 0.0 . . . . ?
C72 C71 C76 C75 0.0 . . . . ?
C71 Si6 O11 Cu3 -85.2(11) . . . . ?
C71 Si6 O11 Cu4 85.1(12) . . . . ?
C71 Si6 O15 Na4 142.8(6) . . . . ?
C71 Si6 O15 Si11 -95.4(11) . . . . ?
C71 Si6 O16 Na4 -144.6(5) . . . . ?
C71 Si6 O16 Si1 88.7(11) . . . . ?
C76 C75 C74 C73 0.0 . . . . ?
C83 Si9 O4 Cu1 -81.4(12) . . . . ?
C83 Si9 O4 Cu2 88.1(11) . . . . ?
C83 Si9 O9 Na1 -141.0(6) . . . . ?
C83 Si9 O9 Si8 77.7(11) . . . . ?
C83 Si9 O10 Na1 139.6(6) . . . . ?
C83 Si9 O10 Si10 -88.3(11) . . . . ?
C83 C84 C85 C86 0.0 . . . . ?
C84 C83 C88 C87 0.0 . . . . ?
C84 C85 C86 C87 0.0 . . . . ?
C85 C86 C87 C88 0.0 . . . . ?
C86 C87 C88 C83 0.0 . . . . ?
C88 C83 C84 C85 0.0 . . . . ?
C89 Si10 O6 Na4 94.1(10) . . . . ?
C89 Si10 O6 Cu2 -141.8(12) . . . . ?
C89 Si10 O10 Na1 -126.4(8) . . . . ?
C89 Si10 O10 Si9 113.6(10) . . . . ?
C89 C94 C93 C92 0.0 . . . . ?
C94 C89 C90 C91 0.0 . . . . ?
C94 C93 C92 C91 0.0 . . . . ?
C93 C92 C91 C90 0.0 . . . . ?
C92 C91 C90 C89 0.0 . . . . ?
C90 C89 C94 C93 0.0 . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.51(9)
2 0.49(9)

####################################################################### 
# 
# 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_656dmf
_database_code_depnum_ccdc_archive 'CCDC 1517968'
_audit_update_record             
;
2017-07-24 deposited with the CCDC.
2017-09-19 downloaded from the CCDC.
;
_audit_creation_date             2017-07-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C90 H102 Cs2 Cu4 N6 Na2 O30 Si12, 0.5(H2 O)'
_chemical_formula_sum            'C90 H103 Cs2 Cu4 N6 Na2 O30.50 Si12'
_chemical_formula_weight         2659.82
_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 0.0181 0.0091 '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'
Cs Cs -0.7457 7.9052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 '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                   13.5529(4)
_cell_length_b                   15.0155(5)
_cell_length_c                   15.3739(5)
_cell_angle_alpha                86.5740(10)
_cell_angle_beta                 68.2550(10)
_cell_angle_gamma                70.2400(10)
_cell_volume                     2727.21(15)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9444
_cell_measurement_temperature    120
_cell_measurement_theta_max      67.59
_cell_measurement_theta_min      3.10
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    8.003
_exptl_absorpt_correction_T_max  0.7530
_exptl_absorpt_correction_T_min  0.4812
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.1185 before and 0.0382 after correction. The Ratio of minimum to maximum transmission is 0.6390. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.620
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1345
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.13
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0352
_diffrn_reflns_av_unetI/netI     0.0328
_diffrn_reflns_Laue_measured_fraction_full 0.911
_diffrn_reflns_Laue_measured_fraction_max 0.971
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_number            33847
_diffrn_reflns_point_group_measured_fraction_full 0.911
_diffrn_reflns_point_group_measured_fraction_max 0.971
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         64.968
_diffrn_reflns_theta_min         3.103
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.911
_diffrn_measured_fraction_theta_max 0.971
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8837
_reflns_number_total             8993
_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       'SAINT v8.27A (Bruker, 2012)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_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    ?
_refine_diff_density_max         0.948
_refine_diff_density_min         -1.184
_refine_diff_density_rms         0.085
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.989
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     673
_refine_ls_number_reflns         8993
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0267
_refine_ls_R_factor_gt           0.0262
_refine_ls_restrained_S_all      0.989
_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)+(0.0502P)²+1.6087P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0722
_refine_ls_wR_factor_ref         0.0726
_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 O(H,H) groups
2. Others
 Fixed Sof: O14(0.25) H14A(0.25) H14B(0.25)
3.a Riding coordinates:
 O14(H14A,H14B)
3.b Ternary CH refined with riding coordinates:
 C7(H7)
3.c Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C11(H11), C12(H12), C13(H13), C14(H14), C15(H15), C17(H17),
 C18(H18), C19(H19), C20(H20), C21(H21), C23(H23), C24(H24), C25(H25), C26(H26),
  C27(H27), C29(H29), C30(H30), C31(H31), C32(H32), C33(H33), C35(H35),
 C36(H36), C37(H37), C38(H38), C39(H39), C41(H41), C42(H42), C43(H43), C44(H44),
  C45(H45)
3.d Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3C,H3B,H3A), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C8(H8B,
 H8C,H8A), C9(H9A,H9B,H9C)
;
_atom_sites_solution_hydrogens   mixed
_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
Cs1 Cs 0.52132(2) -0.01435(2) 0.12498(2) 0.01774(6) Uani 1 1 d . . . . .
Cu1 Cu 0.67925(2) -0.11683(2) 0.45639(2) 0.01088(8) Uani 1 1 d . . . . .
Cu2 Cu 0.64639(2) 0.08765(2) 0.45117(2) 0.01087(8) Uani 1 1 d . . . . .
Si1 Si 0.60783(5) 0.16929(4) 0.26467(4) 0.01162(12) Uani 1 1 d . . . . .
Si2 Si 0.74396(5) -0.03366(4) 0.25216(4) 0.01146(12) Uani 1 1 d . . . . .
Si3 Si 0.67327(5) -0.20337(4) 0.27373(4) 0.01136(12) Uani 1 1 d . . . . .
Si4 Si 0.42149(5) -0.17948(4) 0.34367(4) 0.01131(12) Uani 1 1 d . . . . .
Si5 Si 0.28269(5) 0.02498(4) 0.38011(4) 0.01127(12) Uani 1 1 d . . . . .
Si6 Si 0.35572(5) 0.19351(4) 0.33909(4) 0.01192(12) Uani 1 1 d . . . . .
Na1 Na 0.44324(7) 0.26646(6) 0.49960(6) 0.01387(17) Uani 1 1 d . . . . .
O1 O 0.59142(12) 0.18364(11) 0.54932(10) 0.0127(3) Uani 1 1 d . . . . .
O2 O 0.60800(13) 0.18019(11) 0.36708(10) 0.0140(3) Uani 1 1 d . . . . .
O3 O 0.69093(13) -0.02103(11) 0.36514(10) 0.0149(3) Uani 1 1 d . . . . .
O4 O 0.67172(13) -0.20367(11) 0.37748(10) 0.0146(3) Uani 1 1 d . . . . .
O5 O 0.71047(13) -0.11603(11) 0.21679(10) 0.0132(3) Uani 1 1 d . . . . .
O6 O 0.55038(13) -0.19154(11) 0.27029(10) 0.0152(3) Uani 1 1 d . . . . .
O7 O 0.34063(13) -0.07795(11) 0.32119(10) 0.0140(3) Uani 1 1 d . . . . .
O8 O 0.31505(13) 0.01768(11) 0.47183(10) 0.0142(3) Uani 1 1 d . . . . .
O9 O 0.33313(13) 0.09985(11) 0.31154(10) 0.0136(3) Uani 1 1 d . . . . .
O10 O 0.69163(13) 0.06478(11) 0.20898(10) 0.0144(3) Uani 1 1 d . . . . .
O11 O 0.48272(13) 0.18307(11) 0.26473(10) 0.0157(3) Uani 1 1 d . . . . .
O12 O 0.34158(13) 0.19996(11) 0.44582(10) 0.0151(3) Uani 1 1 d . . . . .
O13 O 0.39632(18) 0.42257(13) 0.52883(15) 0.0366(5) Uani 1 1 d . . . . .
O15 O 0.30234(17) 0.07622(18) 0.07277(14) 0.0444(6) Uani 1 1 d . . . . .
O16 O 0.4761(2) -0.14861(15) 0.00838(16) 0.0443(6) Uani 1 1 d . . . . .
N1 N 0.27148(18) 0.56584(15) 0.60093(15) 0.0243(4) Uani 1 1 d . . . . .
N2 N 0.11767(19) 0.16811(17) 0.12676(16) 0.0295(5) Uani 1 1 d . . . . .
N3 N 0.5603(2) -0.30899(16) -0.00711(16) 0.0275(5) Uani 1 1 d . . . . .
C1 C 0.3727(2) 0.49998(19) 0.56826(19) 0.0263(6) Uani 1 1 d . . . . .
H1 H 0.4326 0.5137 0.5759 0.032 Uiso 1 1 calc R . . . .
C2 C 0.2564(3) 0.6578(2) 0.6410(2) 0.0326(6) Uani 1 1 d . . . . .
H2A H 0.2096 0.7089 0.6157 0.049 Uiso 1 1 calc GR . . . .
H2B H 0.3303 0.6649 0.6248 0.049 Uiso 1 1 calc GR . . . .
H2C H 0.2192 0.6613 0.7095 0.049 Uiso 1 1 calc GR . . . .
C3 C 0.1727(3) 0.5502(3) 0.5984(2) 0.0425(8) Uani 1 1 d . . . . .
H3C H 0.1466 0.5902 0.5531 0.064 Uiso 1 1 calc GR . . . .
H3B H 0.1125 0.5664 0.6609 0.064 Uiso 1 1 calc GR . . . .
H3A H 0.1922 0.4833 0.5796 0.064 Uiso 1 1 calc GR . . . .
C4 C 0.2123(2) 0.1131(2) 0.13638(18) 0.0310(6) Uani 1 1 d . . . . .
H4 H 0.2094 0.1015 0.1986 0.037 Uiso 1 1 calc R . . . .
C5 C 0.0150(3) 0.2108(3) 0.2073(2) 0.0465(8) Uani 1 1 d . . . . .
H5A H -0.0446 0.1891 0.2052 0.070 Uiso 1 1 calc GR . . . .
H5B H -0.0087 0.2801 0.2063 0.070 Uiso 1 1 calc GR . . . .
H5C H 0.0290 0.1923 0.2651 0.070 Uiso 1 1 calc GR . . . .
C6 C 0.1134(3) 0.1891(3) 0.0347(2) 0.0437(8) Uani 1 1 d . . . . .
H6A H 0.0991 0.2570 0.0271 0.066 Uiso 1 1 calc GR . . . .
H6B H 0.0525 0.1720 0.0285 0.066 Uiso 1 1 calc GR . . . .
H6C H 0.1856 0.1525 -0.0137 0.066 Uiso 1 1 calc GR . . . .
C7 C 0.4890(3) -0.2287(2) -0.0206(2) 0.0350(7) Uani 1 1 d . . . . .
H7 H 0.4132 -0.2354 -0.0030 0.042 Uiso 1 1 calc R . . . .
C8 C 0.6331(3) -0.3085(2) 0.0421(2) 0.0365(7) Uani 1 1 d . . . . .
H8B H 0.6576 -0.2532 0.0265 0.055 Uiso 1 1 calc GR . . . .
H8C H 0.6994 -0.3666 0.0229 0.055 Uiso 1 1 calc GR . . . .
H8A H 0.5916 -0.3053 0.1099 0.055 Uiso 1 1 calc GR . . . .
C9 C 0.5651(3) -0.4002(2) -0.0385(2) 0.0414(7) Uani 1 1 d . . . . .
H9A H 0.5448 -0.4373 0.0157 0.062 Uiso 1 1 calc GR . . . .
H9B H 0.6418 -0.4346 -0.0823 0.062 Uiso 1 1 calc GR . . . .
H9C H 0.5119 -0.3902 -0.0703 0.062 Uiso 1 1 calc GR . . . .
C10 C 0.25465(19) 0.30260(16) 0.31446(16) 0.0164(5) Uani 1 1 d . . . . .
C11 C 0.1910(2) 0.37851(19) 0.3826(2) 0.0298(6) Uani 1 1 d . . . . .
H11 H 0.1997 0.3741 0.4414 0.036 Uiso 1 1 calc R . . . .
C12 C 0.1152(3) 0.4605(2) 0.3662(2) 0.0364(7) Uani 1 1 d . . . . .
H12 H 0.0737 0.5116 0.4133 0.044 Uiso 1 1 calc R . . . .
C13 C 0.1000(2) 0.46780(19) 0.2824(2) 0.0314(6) Uani 1 1 d . . . . .
H13 H 0.0474 0.5234 0.2715 0.038 Uiso 1 1 calc R . . . .
C14 C 0.1616(2) 0.3939(2) 0.2141(2) 0.0359(7) Uani 1 1 d . . . . .
H14 H 0.1515 0.3988 0.1558 0.043 Uiso 1 1 calc R . . . .
C15 C 0.2383(2) 0.3122(2) 0.22969(18) 0.0283(6) Uani 1 1 d . . . . .
H15 H 0.2805 0.2621 0.1816 0.034 Uiso 1 1 calc R . . . .
C16 C 0.12736(18) 0.06927(16) 0.41031(15) 0.0156(4) Uani 1 1 d . . . . .
C17 C 0.0610(2) 0.15287(18) 0.46909(18) 0.0229(5) Uani 1 1 d . . . . .
H17 H 0.0964 0.1864 0.4912 0.027 Uiso 1 1 calc R . . . .
C18 C -0.0559(2) 0.18738(19) 0.4955(2) 0.0285(6) Uani 1 1 d . . . . .
H18 H -0.0999 0.2436 0.5359 0.034 Uiso 1 1 calc R . . . .
C19 C -0.1079(2) 0.1395(2) 0.4627(2) 0.0302(6) Uani 1 1 d . . . . .
H19 H -0.1878 0.1627 0.4811 0.036 Uiso 1 1 calc R . . . .
C20 C -0.0440(2) 0.0582(2) 0.40319(19) 0.0269(6) Uani 1 1 d . . . . .
H20 H -0.0797 0.0263 0.3796 0.032 Uiso 1 1 calc R . . . .
C21 C 0.0731(2) 0.02282(18) 0.37781(17) 0.0204(5) Uani 1 1 d . . . . .
H21 H 0.1163 -0.0338 0.3378 0.025 Uiso 1 1 calc R . . . .
C22 C 0.65439(19) 0.25926(16) 0.18613(15) 0.0145(4) Uani 1 1 d . . . . .
C23 C 0.7464(2) 0.23346(18) 0.10064(17) 0.0210(5) Uani 1 1 d . . . . .
H23 H 0.7888 0.1682 0.0825 0.025 Uiso 1 1 calc R . . . .
C24 C 0.7774(2) 0.3016(2) 0.04134(19) 0.0284(6) Uani 1 1 d . . . . .
H24 H 0.8396 0.2826 -0.0169 0.034 Uiso 1 1 calc R . . . .
C25 C 0.7171(2) 0.39687(19) 0.0677(2) 0.0272(6) Uani 1 1 d . . . . .
H25 H 0.7386 0.4434 0.0278 0.033 Uiso 1 1 calc R . . . .
C26 C 0.6254(2) 0.42482(18) 0.15205(19) 0.0254(5) Uani 1 1 d . . . . .
H26 H 0.5840 0.4903 0.1701 0.030 Uiso 1 1 calc R . . . .
C27 C 0.5945(2) 0.35622(17) 0.21020(17) 0.0203(5) Uani 1 1 d . . . . .
H27 H 0.5312 0.3758 0.2677 0.024 Uiso 1 1 calc R . . . .
C28 C 0.90052(19) -0.06696(17) 0.20759(16) 0.0170(5) Uani 1 1 d . . . . .
C29 C 0.9606(2) -0.02403(19) 0.13433(18) 0.0250(5) Uani 1 1 d . . . . .
H29 H 0.9210 0.0230 0.1035 0.030 Uiso 1 1 calc R . . . .
C30 C 1.0773(2) -0.0484(2) 0.1051(2) 0.0315(6) Uani 1 1 d . . . . .
H30 H 1.1164 -0.0180 0.0549 0.038 Uiso 1 1 calc R . . . .
C31 C 1.1360(2) -0.1162(2) 0.1487(2) 0.0322(6) Uani 1 1 d . . . . .
H31 H 1.2155 -0.1325 0.1290 0.039 Uiso 1 1 calc R . . . .
C32 C 1.0789(2) -0.1609(2) 0.2214(2) 0.0340(6) Uani 1 1 d . . . . .
H32 H 1.1192 -0.2082 0.2515 0.041 Uiso 1 1 calc R . . . .
C33 C 0.9627(2) -0.1362(2) 0.25002(18) 0.0266(6) Uani 1 1 d . . . . .
H33 H 0.9242 -0.1672 0.2999 0.032 Uiso 1 1 calc R . . . .
C34 C 0.77812(19) -0.31641(16) 0.20612(15) 0.0151(4) Uani 1 1 d . . . . .
C35 C 0.8907(2) -0.32445(18) 0.15532(17) 0.0211(5) Uani 1 1 d . . . . .
H35 H 0.9118 -0.2696 0.1501 0.025 Uiso 1 1 calc R . . . .
C36 C 0.9725(2) -0.41076(19) 0.11219(18) 0.0280(6) Uani 1 1 d . . . . .
H36 H 1.0484 -0.4144 0.0779 0.034 Uiso 1 1 calc R . . . .
C37 C 0.9429(2) -0.49118(19) 0.11942(18) 0.0275(6) Uani 1 1 d . . . . .
H37 H 0.9983 -0.5503 0.0899 0.033 Uiso 1 1 calc R . . . .
C38 C 0.8327(2) -0.48533(18) 0.16952(19) 0.0278(6) Uani 1 1 d . . . . .
H38 H 0.8124 -0.5407 0.1749 0.033 Uiso 1 1 calc R . . . .
C39 C 0.7511(2) -0.39896(18) 0.21227(17) 0.0219(5) Uani 1 1 d . . . . .
H39 H 0.6754 -0.3961 0.2463 0.026 Uiso 1 1 calc R . . . .
C40 C 0.38378(18) -0.27630(16) 0.30834(15) 0.0147(4) Uani 1 1 d . . . . .
C41 C 0.3732(2) -0.35173(17) 0.36556(17) 0.0215(5) Uani 1 1 d . . . . .
H41 H 0.3856 -0.3530 0.4226 0.026 Uiso 1 1 calc R . . . .
C42 C 0.3450(2) -0.42428(19) 0.34077(19) 0.0279(6) Uani 1 1 d . . . . .
H42 H 0.3383 -0.4744 0.3807 0.033 Uiso 1 1 calc R . . . .
C43 C 0.3265(2) -0.42410(19) 0.25768(19) 0.0277(6) Uani 1 1 d . . . . .
H43 H 0.3067 -0.4736 0.2408 0.033 Uiso 1 1 calc R . . . .
C44 C 0.3374(2) -0.3507(2) 0.19956(19) 0.0284(6) Uani 1 1 d . . . . .
H44 H 0.3253 -0.3502 0.1424 0.034 Uiso 1 1 calc R . . . .
C45 C 0.3658(2) -0.27818(18) 0.22453(17) 0.0210(5) Uani 1 1 d . . . . .
H45 H 0.3731 -0.2286 0.1839 0.025 Uiso 1 1 calc R . . . .
O14 O 0.1200(8) 0.3276(7) 0.6044(7) 0.054(2) Uani 0.25 1 d . . P . .
H14A H 0.1896 0.2973 0.5743 0.081 Uiso 0.25 1 d R . P . .
H14B H 0.0715 0.3021 0.6080 0.081 Uiso 0.25 1 d R . P . .


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cs1 Si5 3.9723(6) . ?
Cs1 O5 3.2668(15) . ?
Cs1 O6 3.3849(16) . ?
Cs1 O7 3.4310(15) . ?
Cs1 O9 3.1435(15) . ?
Cs1 O10 3.5573(15) . ?
Cs1 O11 3.5436(16) . ?
Cs1 O15 3.195(2) . ?
Cs1 O15 3.045(2) 2_655 ?
Cs1 O16 3.120(2) . ?
Cs1 O16 3.098(2) 2_655 ?
Cs1 C7 3.877(3) 2_655 ?
Cu1 Cu2 2.9503(4) . ?
Cu1 Na1 3.1255(9) 2_656 ?
Cu1 O3 1.9521(15) . ?
Cu1 O4 1.8849(15) . ?
Cu1 O8 1.9438(15) 2_656 ?
Cu1 O12 1.8967(15) 2_656 ?
Cu2 Na1 3.0109(9) . ?
Cu2 O1 1.9001(15) . ?
Cu2 O2 1.9152(15) . ?
Cu2 O3 1.9434(15) . ?
Cu2 O8 1.9625(15) 2_656 ?
Si1 O2 1.5937(15) . ?
Si1 O10 1.6493(16) . ?
Si1 O11 1.6370(16) . ?
Si1 C22 1.870(2) . ?
Si2 O3 1.6099(15) . ?
Si2 O5 1.6352(16) . ?
Si2 O10 1.6283(15) . ?
Si2 C28 1.862(2) . ?
Si3 Na1 3.4748(10) 2_656 ?
Si3 O4 1.5872(15) . ?
Si3 O5 1.6503(15) . ?
Si3 O6 1.6347(16) . ?
Si3 C34 1.862(2) . ?
Si4 Na1 3.4857(10) 2_656 ?
Si4 O1 1.5883(15) 2_656 ?
Si4 O6 1.6454(15) . ?
Si4 O7 1.6531(15) . ?
Si4 C40 1.863(2) . ?
Si5 O7 1.6266(16) . ?
Si5 O8 1.6124(15) . ?
Si5 O9 1.6391(15) . ?
Si5 C16 1.859(2) . ?
Si6 Na1 3.4737(10) . ?
Si6 O9 1.6460(16) . ?
Si6 O11 1.6355(15) . ?
Si6 O12 1.5849(15) . ?
Si6 C10 1.870(2) . ?
Na1 Cu1 3.1256(9) 2_656 ?
Na1 Si3 3.4749(10) 2_656 ?
Na1 Si4 3.4857(10) 2_656 ?
Na1 O1 2.3451(17) . ?
Na1 O2 2.4090(17) . ?
Na1 O4 2.3424(16) 2_656 ?
Na1 O12 2.3350(17) . ?
Na1 O13 2.238(2) . ?
O1 Si4 1.5882(15) 2_656 ?
O4 Na1 2.3423(16) 2_656 ?
O8 Cu1 1.9437(15) 2_656 ?
O8 Cu2 1.9624(15) 2_656 ?
O12 Cu1 1.8967(15) 2_656 ?
O13 C1 1.229(3) . ?
O15 Cs1 3.045(2) 2_655 ?
O15 C4 1.215(4) . ?
O16 Cs1 3.098(2) 2_655 ?
O16 C7 1.240(4) . ?
N1 C1 1.320(3) . ?
N1 C2 1.466(4) . ?
N1 C3 1.450(4) . ?
N2 C4 1.325(4) . ?
N2 C5 1.448(4) . ?
N2 C6 1.450(4) . ?
N3 C7 1.327(4) . ?
N3 C8 1.451(4) . ?
N3 C9 1.452(4) . ?
C1 H1 0.9500 . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 H3C 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3A 0.9800 . ?
C4 H4 0.9500 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C7 Cs1 3.877(3) 2_655 ?
C7 H7 1.0000 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C8 H8A 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 C11 1.396(4) . ?
C10 C15 1.392(3) . ?
C11 H11 0.9500 . ?
C11 C12 1.391(4) . ?
C12 H12 0.9500 . ?
C12 C13 1.371(4) . ?
C13 H13 0.9500 . ?
C13 C14 1.376(5) . ?
C14 H14 0.9500 . ?
C14 C15 1.390(4) . ?
C15 H15 0.9500 . ?
C16 C17 1.404(4) . ?
C16 C21 1.392(3) . ?
C17 H17 0.9500 . ?
C17 C18 1.392(4) . ?
C18 H18 0.9500 . ?
C18 C19 1.385(4) . ?
C19 H19 0.9500 . ?
C19 C20 1.382(4) . ?
C20 H20 0.9500 . ?
C20 C21 1.396(4) . ?
C21 H21 0.9500 . ?
C22 C23 1.397(3) . ?
C22 C27 1.399(3) . ?
C23 H23 0.9500 . ?
C23 C24 1.396(3) . ?
C24 H24 0.9500 . ?
C24 C25 1.383(4) . ?
C25 H25 0.9500 . ?
C25 C26 1.386(4) . ?
C26 H26 0.9500 . ?
C26 C27 1.393(3) . ?
C27 H27 0.9500 . ?
C28 C29 1.391(4) . ?
C28 C33 1.396(4) . ?
C29 H29 0.9500 . ?
C29 C30 1.393(4) . ?
C30 H30 0.9500 . ?
C30 C31 1.373(4) . ?
C31 H31 0.9500 . ?
C31 C32 1.385(4) . ?
C32 H32 0.9500 . ?
C32 C33 1.387(4) . ?
C33 H33 0.9500 . ?
C34 C35 1.398(3) . ?
C34 C39 1.395(3) . ?
C35 H35 0.9500 . ?
C35 C36 1.391(4) . ?
C36 H36 0.9500 . ?
C36 C37 1.382(4) . ?
C37 H37 0.9500 . ?
C37 C38 1.377(4) . ?
C38 H38 0.9500 . ?
C38 C39 1.389(4) . ?
C39 H39 0.9500 . ?
C40 C41 1.405(3) . ?
C40 C45 1.401(3) . ?
C41 H41 0.9500 . ?
C41 C42 1.384(4) . ?
C42 H42 0.9500 . ?
C42 C43 1.390(4) . ?
C43 H43 0.9500 . ?
C43 C44 1.389(4) . ?
C44 H44 0.9500 . ?
C44 C45 1.387(4) . ?
C45 H45 0.9500 . ?
O14 H14A 0.8499 . ?
O14 H14A 0.8499 . ?
O14 H14B 0.8502 . ?

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
O5 Cs1 Si5 88.89(3) . . ?
O5 Cs1 O6 46.48(4) . . ?
O5 Cs1 O7 84.35(4) . . ?
O5 Cs1 O10 45.26(4) . . ?
O5 Cs1 O11 80.93(4) . . ?
O5 Cs1 C7 118.80(5) . 2_655 ?
O6 Cs1 Si5 62.27(3) . . ?
O6 Cs1 O7 45.11(4) . . ?
O6 Cs1 O10 86.35(4) . . ?
O6 Cs1 O11 102.00(4) . . ?
O6 Cs1 C7 160.16(5) . 2_655 ?
O7 Cs1 Si5 23.98(3) . . ?
O7 Cs1 O10 104.58(3) . . ?
O7 Cs1 O11 87.53(3) . . ?
O7 Cs1 C7 132.05(6) . 2_655 ?
O9 Cs1 Si5 23.09(3) . . ?
O9 Cs1 O5 95.77(4) . . ?
O9 Cs1 O6 82.20(4) . . ?
O9 Cs1 O7 46.99(4) . . ?
O9 Cs1 O10 81.07(4) . . ?
O9 Cs1 O11 45.10(4) . . ?
O9 Cs1 O15 75.81(5) . . ?
O9 Cs1 C7 87.12(5) . 2_655 ?
O10 Cs1 Si5 91.64(3) . . ?
O10 Cs1 C7 75.47(5) . 2_655 ?
O11 Cs1 Si5 64.95(3) . . ?
O11 Cs1 O10 43.39(3) . . ?
O11 Cs1 C7 59.17(5) . 2_655 ?
O15 Cs1 Si5 170.23(5) 2_655 . ?
O15 Cs1 Si5 80.41(4) . . ?
O15 Cs1 O5 168.66(5) . . ?
O15 Cs1 O5 91.29(5) 2_655 . ?
O15 Cs1 O6 111.39(5) 2_655 . ?
O15 Cs1 O6 123.66(5) . . ?
O15 Cs1 O7 146.43(6) 2_655 . ?
O15 Cs1 O7 84.33(5) . . ?
O15 Cs1 O9 165.83(6) 2_655 . ?
O15 Cs1 O10 138.11(5) . . ?
O15 Cs1 O10 95.42(5) 2_655 . ?
O15 Cs1 O11 97.77(5) . . ?
O15 Cs1 O11 124.70(6) 2_655 . ?
O15 Cs1 O15 98.61(5) 2_655 . ?
O15 Cs1 O16 66.08(7) 2_655 2_655 ?
O15 Cs1 O16 65.17(7) 2_655 . ?
O15 Cs1 C7 78.72(7) 2_655 2_655 ?
O15 Cs1 C7 68.99(7) . 2_655 ?
O16 Cs1 Si5 106.09(5) . . ?
O16 Cs1 Si5 121.18(5) 2_655 . ?
O16 Cs1 O5 126.16(5) 2_655 . ?
O16 Cs1 O5 116.10(5) . . ?
O16 Cs1 O6 86.48(5) . . ?
O16 Cs1 O6 172.63(5) 2_655 . ?
O16 Cs1 O7 140.38(6) 2_655 . ?
O16 Cs1 O7 86.96(5) . . ?
O16 Cs1 O9 121.59(6) . . ?
O16 Cs1 O9 99.93(5) 2_655 . ?
O16 Cs1 O10 87.02(5) 2_655 . ?
O16 Cs1 O10 154.94(5) . . ?
O16 Cs1 O11 161.44(5) . . ?
O16 Cs1 O11 75.17(5) 2_655 . ?
O16 Cs1 O15 64.05(6) . . ?
O16 Cs1 O15 63.68(7) 2_655 . ?
O16 Cs1 O16 98.23(5) 2_655 . ?
O16 Cs1 C7 113.36(5) . 2_655 ?
O16 Cs1 C7 16.01(6) 2_655 2_655 ?
C7 Cs1 Si5 109.68(5) 2_655 . ?
Cu2 Cu1 Na1 144.70(2) . 2_656 ?
O3 Cu1 Cu2 40.66(4) . . ?
O3 Cu1 Na1 133.79(5) . 2_656 ?
O4 Cu1 Cu2 132.87(5) . . ?
O4 Cu1 Na1 48.32(5) . 2_656 ?
O4 Cu1 O3 95.03(6) . . ?
O4 Cu1 O8 174.02(6) . 2_656 ?
O4 Cu1 O12 89.31(7) . 2_656 ?
O8 Cu1 Cu2 41.19(4) 2_656 . ?
O8 Cu1 Na1 135.97(5) 2_656 2_656 ?
O8 Cu1 O3 79.10(6) 2_656 . ?
O12 Cu1 Cu2 134.04(5) 2_656 . ?
O12 Cu1 Na1 48.13(5) 2_656 2_656 ?
O12 Cu1 O3 174.36(7) 2_656 . ?
O12 Cu1 O8 96.49(6) 2_656 2_656 ?
Cu1 Cu2 Na1 134.54(2) . . ?
O1 Cu2 Cu1 131.15(5) . . ?
O1 Cu2 Na1 51.16(5) . . ?
O1 Cu2 O2 91.32(6) . . ?
O1 Cu2 O3 171.37(6) . . ?
O1 Cu2 O8 94.69(6) . 2_656 ?
O2 Cu2 Cu1 132.78(5) . . ?
O2 Cu2 Na1 53.07(5) . . ?
O2 Cu2 O3 94.92(6) . . ?
O2 Cu2 O8 173.49(6) . 2_656 ?
O3 Cu2 Cu1 40.88(4) . . ?
O3 Cu2 Na1 129.60(5) . . ?
O3 Cu2 O8 78.85(6) . 2_656 ?
O8 Cu2 Cu1 40.71(4) 2_656 . ?
O8 Cu2 Na1 130.04(5) 2_656 . ?
O2 Si1 Cs1 135.50(6) . . ?
O2 Si1 O10 113.19(8) . . ?
O2 Si1 O11 113.30(8) . . ?
O2 Si1 C22 112.90(9) . . ?
O10 Si1 Cs1 53.45(6) . . ?
O10 Si1 C22 105.99(9) . . ?
O11 Si1 Cs1 52.84(6) . . ?
O11 Si1 O10 106.02(8) . . ?
O11 Si1 C22 104.72(9) . . ?
C22 Si1 Cs1 111.59(7) . . ?
O3 Si2 Cs1 115.65(6) . . ?
O3 Si2 O5 109.14(8) . . ?
O3 Si2 O10 110.11(8) . . ?
O3 Si2 C28 110.79(9) . . ?
O5 Si2 Cs1 49.28(5) . . ?
O5 Si2 C28 109.73(9) . . ?
O10 Si2 Cs1 59.69(6) . . ?
O10 Si2 O5 107.94(8) . . ?
O10 Si2 C28 109.08(9) . . ?
C28 Si2 Cs1 133.21(7) . . ?
Na1 Si3 Cs1 129.19(2) 2_656 . ?
O4 Si3 Cs1 135.42(6) . . ?
O4 Si3 Na1 34.34(6) . 2_656 ?
O4 Si3 O5 112.27(8) . . ?
O4 Si3 O6 113.05(8) . . ?
O4 Si3 C34 109.45(9) . . ?
O5 Si3 Cs1 51.24(5) . . ?
O5 Si3 Na1 141.13(6) . 2_656 ?
O5 Si3 C34 107.17(9) . . ?
O6 Si3 Cs1 55.35(6) . . ?
O6 Si3 Na1 83.57(6) . 2_656 ?
O6 Si3 O5 106.18(8) . . ?
O6 Si3 C34 108.47(9) . . ?
C34 Si3 Cs1 115.01(7) . . ?
C34 Si3 Na1 104.86(7) . 2_656 ?
Na1 Si4 Cs1 125.43(2) 2_656 . ?
O1 Si4 Cs1 136.79(6) 2_656 . ?
O1 Si4 Na1 34.06(6) 2_656 2_656 ?
O1 Si4 O6 113.75(8) 2_656 . ?
O1 Si4 O7 113.18(8) 2_656 . ?
O1 Si4 C40 110.44(9) 2_656 . ?
O6 Si4 Cs1 51.81(6) . . ?
O6 Si4 Na1 83.07(6) . 2_656 ?
O6 Si4 O7 104.86(8) . . ?
O6 Si4 C40 106.64(9) . . ?
O7 Si4 Cs1 53.54(5) . . ?
O7 Si4 Na1 139.34(6) . 2_656 ?
O7 Si4 C40 107.50(9) . . ?
C40 Si4 Cs1 112.75(7) . . ?
C40 Si4 Na1 108.07(7) . 2_656 ?
O7 Si5 Cs1 59.01(6) . . ?
O7 Si5 O9 107.55(8) . . ?
O7 Si5 C16 110.57(10) . . ?
O8 Si5 Cs1 120.25(6) . . ?
O8 Si5 O7 109.67(8) . . ?
O8 Si5 O9 109.48(8) . . ?
O8 Si5 C16 112.28(9) . . ?
O9 Si5 Cs1 48.76(5) . . ?
O9 Si5 C16 107.15(9) . . ?
C16 Si5 Cs1 126.88(7) . . ?
Na1 Si6 Cs1 131.41(2) . . ?
O9 Si6 Cs1 45.21(5) . . ?
O9 Si6 Na1 139.19(6) . . ?
O9 Si6 C10 108.84(9) . . ?
O11 Si6 Cs1 59.61(6) . . ?
O11 Si6 Na1 83.97(6) . . ?
O11 Si6 O9 104.30(8) . . ?
O11 Si6 C10 107.61(9) . . ?
O12 Si6 Cs1 135.18(6) . . ?
O12 Si6 Na1 34.02(6) . . ?
O12 Si6 O9 112.25(8) . . ?
O12 Si6 O11 113.87(8) . . ?
O12 Si6 C10 109.69(10) . . ?
C10 Si6 Cs1 114.39(8) . . ?
C10 Si6 Na1 106.24(8) . . ?
Cu1 Na1 Si3 57.764(17) 2_656 2_656 ?
Cu1 Na1 Si4 92.83(2) 2_656 2_656 ?
Cu1 Na1 Si6 57.813(18) 2_656 . ?
Cu2 Na1 Cu1 80.75(2) . 2_656 ?
Cu2 Na1 Si3 92.05(2) . 2_656 ?
Cu2 Na1 Si4 58.369(18) . 2_656 ?
Cu2 Na1 Si6 90.96(2) . . ?
Si3 Na1 Si4 52.352(17) 2_656 2_656 ?
Si6 Na1 Si3 113.95(3) . 2_656 ?
Si6 Na1 Si4 142.03(3) . 2_656 ?
O1 Na1 Cu1 97.60(5) . 2_656 ?
O1 Na1 Cu2 39.13(4) . . ?
O1 Na1 Si3 71.87(4) . 2_656 ?
O1 Na1 Si4 22.29(4) . 2_656 ?
O1 Na1 Si6 129.58(5) . . ?
O1 Na1 O2 70.04(5) . . ?
O2 Na1 Cu1 98.48(5) . 2_656 ?
O2 Na1 Cu2 39.45(4) . . ?
O2 Na1 Si3 131.09(5) . 2_656 ?
O2 Na1 Si4 92.25(4) . 2_656 ?
O2 Na1 Si6 71.41(4) . . ?
O4 Na1 Cu1 36.94(4) 2_656 2_656 ?
O4 Na1 Cu2 94.33(5) 2_656 . ?
O4 Na1 Si3 22.48(4) 2_656 2_656 ?
O4 Na1 Si4 71.12(4) 2_656 2_656 ?
O4 Na1 Si6 91.54(5) 2_656 . ?
O4 Na1 O1 87.03(6) 2_656 . ?
O4 Na1 O2 127.43(6) 2_656 . ?
O12 Na1 Cu1 37.21(4) . 2_656 ?
O12 Na1 Cu2 93.77(5) . . ?
O12 Na1 Si3 91.71(4) . 2_656 ?
O12 Na1 Si4 128.76(5) . 2_656 ?
O12 Na1 Si6 22.32(4) . . ?
O12 Na1 O1 126.35(6) . . ?
O12 Na1 O2 87.02(6) . . ?
O12 Na1 O4 69.25(6) . 2_656 ?
O13 Na1 Cu1 137.31(6) . 2_656 ?
O13 Na1 Cu2 140.02(7) . . ?
O13 Na1 Si3 99.77(6) . 2_656 ?
O13 Na1 Si4 100.12(7) . 2_656 ?
O13 Na1 Si6 117.74(7) . . ?
O13 Na1 O1 109.62(8) . . ?
O13 Na1 O2 121.20(7) . . ?
O13 Na1 O4 110.87(7) . 2_656 ?
O13 Na1 O12 123.59(8) . . ?
Cu2 O1 Na1 89.71(6) . . ?
Si4 O1 Cu2 132.46(9) 2_656 . ?
Si4 O1 Na1 123.66(8) 2_656 . ?
Cu2 O2 Na1 87.48(6) . . ?
Si1 O2 Cu2 131.53(9) . . ?
Si1 O2 Na1 123.75(8) . . ?
Cu2 O3 Cu1 98.47(7) . . ?
Si2 O3 Cu1 129.71(9) . . ?
Si2 O3 Cu2 130.92(9) . . ?
Cu1 O4 Na1 94.74(6) . 2_656 ?
Si3 O4 Cu1 134.38(9) . . ?
Si3 O4 Na1 123.18(8) . 2_656 ?
Si2 O5 Cs1 108.43(7) . . ?
Si2 O5 Si3 129.58(9) . . ?
Si3 O5 Cs1 105.56(7) . . ?
Si3 O6 Cs1 101.24(7) . . ?
Si3 O6 Si4 138.82(10) . . ?
Si4 O6 Cs1 105.73(7) . . ?
Si4 O7 Cs1 103.66(7) . . ?
Si5 O7 Cs1 97.01(6) . . ?
Si5 O7 Si4 129.48(10) . . ?
Cu1 O8 Cu2 98.10(6) 2_656 2_656 ?
Si5 O8 Cu1 129.24(9) . 2_656 ?
Si5 O8 Cu2 132.61(9) . 2_656 ?
Si5 O9 Cs1 108.15(7) . . ?
Si5 O9 Si6 129.41(10) . . ?
Si6 O9 Cs1 112.98(7) . . ?
Si1 O10 Cs1 104.69(7) . . ?
Si2 O10 Cs1 97.03(7) . . ?
Si2 O10 Si1 128.74(9) . . ?
Si1 O11 Cs1 105.56(7) . . ?
Si6 O11 Cs1 96.93(7) . . ?
Si6 O11 Si1 139.54(10) . . ?
Cu1 O12 Na1 94.66(6) 2_656 . ?
Si6 O12 Cu1 133.78(10) . 2_656 ?
Si6 O12 Na1 123.66(8) . . ?
C1 O13 Na1 162.15(19) . . ?
Cs1 O15 Cs1 81.39(5) 2_655 . ?
C4 O15 Cs1 117.89(18) . . ?
C4 O15 Cs1 160.53(19) . 2_655 ?
Cs1 O16 Cs1 81.77(5) 2_655 . ?
C7 O16 Cs1 151.84(19) . . ?
C7 O16 Cs1 120.47(17) . 2_655 ?
C1 N1 C2 120.2(2) . . ?
C1 N1 C3 121.7(2) . . ?
C3 N1 C2 118.1(2) . . ?
C4 N2 C5 121.6(3) . . ?
C4 N2 C6 121.2(2) . . ?
C5 N2 C6 117.2(3) . . ?
C7 N3 C8 121.1(2) . . ?
C7 N3 C9 120.9(2) . . ?
C8 N3 C9 118.0(2) . . ?
O13 C1 N1 125.9(3) . . ?
O13 C1 H1 117.1 . . ?
N1 C1 H1 117.1 . . ?
N1 C2 H2A 109.5 . . ?
N1 C2 H2B 109.5 . . ?
N1 C2 H2C 109.5 . . ?
H2A C2 H2B 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
N1 C3 H3C 109.5 . . ?
N1 C3 H3B 109.5 . . ?
N1 C3 H3A 109.5 . . ?
H3C C3 H3B 109.5 . . ?
H3C C3 H3A 109.5 . . ?
H3B C3 H3A 109.5 . . ?
O15 C4 N2 125.8(3) . . ?
O15 C4 H4 117.1 . . ?
N2 C4 H4 117.1 . . ?
N2 C5 H5A 109.5 . . ?
N2 C5 H5B 109.5 . . ?
N2 C5 H5C 109.5 . . ?
H5A C5 H5B 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
N2 C6 H6A 109.5 . . ?
N2 C6 H6B 109.5 . . ?
N2 C6 H6C 109.5 . . ?
H6A C6 H6B 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
Cs1 C7 H7 108.9 2_655 . ?
O16 C7 Cs1 43.53(14) . 2_655 ?
O16 C7 N3 124.6(3) . . ?
O16 C7 H7 108.9 . . ?
N3 C7 Cs1 141.8(2) . 2_655 ?
N3 C7 H7 108.9 . . ?
N3 C8 H8B 109.5 . . ?
N3 C8 H8C 109.5 . . ?
N3 C8 H8A 109.5 . . ?
H8B C8 H8C 109.5 . . ?
H8B C8 H8A 109.5 . . ?
H8C C8 H8A 109.5 . . ?
N3 C9 H9A 109.5 . . ?
N3 C9 H9B 109.5 . . ?
N3 C9 H9C 109.5 . . ?
H9A C9 H9B 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C11 C10 Si6 120.18(18) . . ?
C15 C10 Si6 122.68(19) . . ?
C15 C10 C11 117.1(2) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 C10 121.4(3) . . ?
C12 C11 H11 119.3 . . ?
C11 C12 H12 119.9 . . ?
C13 C12 C11 120.3(3) . . ?
C13 C12 H12 119.9 . . ?
C12 C13 H13 120.3 . . ?
C12 C13 C14 119.5(2) . . ?
C14 C13 H13 120.3 . . ?
C13 C14 H14 119.7 . . ?
C13 C14 C15 120.5(3) . . ?
C15 C14 H14 119.7 . . ?
C10 C15 H15 119.4 . . ?
C14 C15 C10 121.2(3) . . ?
C14 C15 H15 119.4 . . ?
C17 C16 Si5 118.94(18) . . ?
C21 C16 Si5 122.96(18) . . ?
C21 C16 C17 118.1(2) . . ?
C16 C17 H17 119.5 . . ?
C18 C17 C16 120.9(2) . . ?
C18 C17 H17 119.5 . . ?
C17 C18 H18 120.1 . . ?
C19 C18 C17 119.8(3) . . ?
C19 C18 H18 120.1 . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.2(2) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 120.0 . . ?
C19 C20 C21 120.0(2) . . ?
C21 C20 H20 120.0 . . ?
C16 C21 C20 121.0(2) . . ?
C16 C21 H21 119.5 . . ?
C20 C21 H21 119.5 . . ?
C23 C22 Si1 122.24(18) . . ?
C23 C22 C27 117.4(2) . . ?
C27 C22 Si1 120.36(17) . . ?
C22 C23 H23 119.3 . . ?
C24 C23 C22 121.4(2) . . ?
C24 C23 H23 119.3 . . ?
C23 C24 H24 120.1 . . ?
C25 C24 C23 119.7(2) . . ?
C25 C24 H24 120.1 . . ?
C24 C25 H25 119.9 . . ?
C24 C25 C26 120.3(2) . . ?
C26 C25 H25 119.9 . . ?
C25 C26 H26 120.3 . . ?
C25 C26 C27 119.5(2) . . ?
C27 C26 H26 120.3 . . ?
C22 C27 H27 119.1 . . ?
C26 C27 C22 121.7(2) . . ?
C26 C27 H27 119.1 . . ?
C29 C28 Si2 123.15(18) . . ?
C29 C28 C33 117.0(2) . . ?
C33 C28 Si2 119.86(18) . . ?
C28 C29 H29 119.2 . . ?
C28 C29 C30 121.6(2) . . ?
C30 C29 H29 119.2 . . ?
C29 C30 H30 120.0 . . ?
C31 C30 C29 120.1(3) . . ?
C31 C30 H30 120.0 . . ?
C30 C31 H31 120.1 . . ?
C30 C31 C32 119.8(2) . . ?
C32 C31 H31 120.1 . . ?
C31 C32 H32 120.2 . . ?
C31 C32 C33 119.6(3) . . ?
C33 C32 H32 120.2 . . ?
C28 C33 H33 119.0 . . ?
C32 C33 C28 121.9(2) . . ?
C32 C33 H33 119.0 . . ?
C35 C34 Si3 120.95(18) . . ?
C39 C34 Si3 121.52(18) . . ?
C39 C34 C35 117.2(2) . . ?
C34 C35 H35 119.2 . . ?
C36 C35 C34 121.7(2) . . ?
C36 C35 H35 119.2 . . ?
C35 C36 H36 120.1 . . ?
C37 C36 C35 119.7(2) . . ?
C37 C36 H36 120.1 . . ?
C36 C37 H37 120.1 . . ?
C38 C37 C36 119.8(2) . . ?
C38 C37 H37 120.1 . . ?
C37 C38 H38 119.8 . . ?
C37 C38 C39 120.4(2) . . ?
C39 C38 H38 119.8 . . ?
C34 C39 H39 119.4 . . ?
C38 C39 C34 121.3(2) . . ?
C38 C39 H39 119.4 . . ?
C41 C40 Si4 120.57(17) . . ?
C45 C40 Si4 122.35(18) . . ?
C45 C40 C41 117.1(2) . . ?
C40 C41 H41 119.2 . . ?
C42 C41 C40 121.5(2) . . ?
C42 C41 H41 119.2 . . ?
C41 C42 H42 119.8 . . ?
C41 C42 C43 120.3(2) . . ?
C43 C42 H42 119.8 . . ?
C42 C43 H43 120.4 . . ?
C44 C43 C42 119.3(2) . . ?
C44 C43 H43 120.4 . . ?
C43 C44 H44 119.9 . . ?
C45 C44 C43 120.3(2) . . ?
C45 C44 H44 119.9 . . ?
C40 C45 H45 119.2 . . ?
C44 C45 C40 121.5(2) . . ?
C44 C45 H45 119.2 . . ?
H14A O14 H14A 0.0 . . ?
H14A O14 H14B 119.1 . . ?
H14A O14 H14B 119.1 . . ?

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
Cs1 Si1 O2 Cu2 38.27(16) . . . . ?
Cs1 Si1 O2 Na1 -83.14(11) . . . . ?
Cs1 Si1 O10 Si2 -111.87(13) . . . . ?
Cs1 Si1 O11 Si6 121.31(18) . . . . ?
Cs1 Si1 C22 C23 -58.8(2) . . . . ?
Cs1 Si1 C22 C27 118.94(17) . . . . ?
Cs1 Si2 O3 Cu1 92.94(11) . . . . ?
Cs1 Si2 O3 Cu2 -100.33(11) . . . . ?
Cs1 Si2 O5 Si3 -129.96(15) . . . . ?
Cs1 Si2 O10 Si1 115.24(13) . . . . ?
Cs1 Si2 C28 C29 53.6(2) . . . . ?
Cs1 Si2 C28 C33 -128.31(18) . . . . ?
Cs1 Si3 O4 Cu1 -44.72(17) . . . . ?
Cs1 Si3 O4 Na1 96.36(10) . . . 2_656 ?
Cs1 Si3 O5 Si2 130.99(14) . . . . ?
Cs1 Si3 O6 Si4 -130.31(18) . . . . ?
Cs1 Si3 C34 C35 86.53(19) . . . . ?
Cs1 Si3 C34 C39 -100.59(18) . . . . ?
Cs1 Si4 O6 Si3 129.01(18) . . . . ?
Cs1 Si4 O7 Si5 -111.28(14) . . . . ?
Cs1 Si4 C40 C41 165.37(16) . . . . ?
Cs1 Si4 C40 C45 -14.1(2) . . . . ?
Cs1 Si5 O7 Si4 114.18(13) . . . . ?
Cs1 Si5 O8 Cu1 90.70(11) . . . 2_656 ?
Cs1 Si5 O8 Cu2 -92.38(12) . . . 2_656 ?
Cs1 Si5 O9 Si6 -143.24(15) . . . . ?
Cs1 Si5 C16 C17 -120.12(17) . . . . ?
Cs1 Si5 C16 C21 60.4(2) . . . . ?
Cs1 Si6 O9 Si5 141.85(16) . . . . ?
Cs1 Si6 O11 Si1 -123.99(18) . . . . ?
Cs1 Si6 O12 Cu1 -39.90(17) . . . 2_656 ?
Cs1 Si6 O12 Na1 100.75(10) . . . . ?
Cs1 Si6 C10 C11 178.89(18) . . . . ?
Cs1 Si6 C10 C15 -0.6(2) . . . . ?
Cs1 O15 C4 N2 -4.2(10) 2_655 . . . ?
Cs1 O15 C4 N2 167.3(2) . . . . ?
Cs1 O16 C7 Cs1 -138.3(6) . . . 2_655 ?
Cs1 O16 C7 N3 131.3(3) 2_655 . . . ?
Cs1 O16 C7 N3 -7.0(7) . . . . ?
Cu2 Cu1 O4 Si3 16.52(17) . . . . ?
Cu2 Cu1 O4 Na1 -131.64(4) . . . 2_656 ?
Si1 C22 C23 C24 177.6(2) . . . . ?
Si1 C22 C27 C26 -178.37(19) . . . . ?
Si2 C28 C29 C30 177.6(2) . . . . ?
Si2 C28 C33 C32 -177.7(2) . . . . ?
Si3 C34 C35 C36 173.48(19) . . . . ?
Si3 C34 C39 C38 -173.22(19) . . . . ?
Si4 C40 C41 C42 179.9(2) . . . . ?
Si4 C40 C45 C44 -179.80(19) . . . . ?
Si5 C16 C17 C18 -178.38(19) . . . . ?
Si5 C16 C21 C20 179.27(18) . . . . ?
Si6 C10 C11 C12 -180.0(2) . . . . ?
Si6 C10 C15 C14 179.3(2) . . . . ?
Na1 Cu1 O4 Si3 148.16(16) 2_656 . . . ?
Na1 Si3 O4 Cu1 -141.1(2) 2_656 . . . ?
Na1 Si3 O5 Cs1 -107.18(8) 2_656 . . . ?
Na1 Si3 O5 Si2 23.82(18) 2_656 . . . ?
Na1 Si3 O6 Cs1 148.32(5) 2_656 . . . ?
Na1 Si3 O6 Si4 18.01(15) 2_656 . . . ?
Na1 Si3 C34 C35 -125.77(18) 2_656 . . . ?
Na1 Si3 C34 C39 47.1(2) 2_656 . . . ?
Na1 Si4 O6 Cs1 -146.99(5) 2_656 . . . ?
Na1 Si4 O6 Si3 -17.97(15) 2_656 . . . ?
Na1 Si4 O7 Cs1 104.23(7) 2_656 . . . ?
Na1 Si4 O7 Si5 -7.05(18) 2_656 . . . ?
Na1 Si4 C40 C41 22.4(2) 2_656 . . . ?
Na1 Si4 C40 C45 -157.03(17) 2_656 . . . ?
Na1 Si6 O9 Cs1 -106.05(8) . . . . ?
Na1 Si6 O9 Si5 35.80(17) . . . . ?
Na1 Si6 O11 Cs1 146.41(4) . . . . ?
Na1 Si6 O11 Si1 22.42(15) . . . . ?
Na1 Si6 O12 Cu1 -140.7(2) . . . 2_656 ?
Na1 Si6 C10 C11 -28.4(2) . . . . ?
Na1 Si6 C10 C15 152.1(2) . . . . ?
Na1 O13 C1 N1 -107.3(6) . . . . ?
O1 Si4 O6 Cs1 -131.84(7) 2_656 . . . ?
O1 Si4 O6 Si3 -2.83(19) 2_656 . . . ?
O1 Si4 O7 Cs1 132.03(7) 2_656 . . . ?
O1 Si4 O7 Si5 20.75(16) 2_656 . . . ?
O1 Si4 C40 C41 -13.6(2) 2_656 . . . ?
O1 Si4 C40 C45 166.91(18) 2_656 . . . ?
O2 Si1 O10 Cs1 130.41(7) . . . . ?
O2 Si1 O10 Si2 18.54(15) . . . . ?
O2 Si1 O11 Cs1 -130.39(7) . . . . ?
O2 Si1 O11 Si6 -9.1(2) . . . . ?
O2 Si1 C22 C23 122.09(19) . . . . ?
O2 Si1 C22 C27 -60.2(2) . . . . ?
O3 Cu1 O4 Si3 -0.26(14) . . . . ?
O3 Cu1 O4 Na1 -148.42(6) . . . 2_656 ?
O3 Si2 O5 Cs1 107.80(8) . . . . ?
O3 Si2 O5 Si3 -22.16(15) . . . . ?
O3 Si2 O10 Cs1 -108.66(7) . . . . ?
O3 Si2 O10 Si1 6.59(15) . . . . ?
O3 Si2 C28 C29 -133.7(2) . . . . ?
O3 Si2 C28 C33 44.4(2) . . . . ?
O4 Si3 O5 Cs1 -131.16(7) . . . . ?
O4 Si3 O5 Si2 -0.17(15) . . . . ?
O4 Si3 O6 Cs1 130.30(7) . . . . ?
O4 Si3 O6 Si4 -0.01(19) . . . . ?
O4 Si3 C34 C35 -90.1(2) . . . . ?
O4 Si3 C34 C39 82.8(2) . . . . ?
O5 Si2 O3 Cu1 39.77(14) . . . . ?
O5 Si2 O3 Cu2 -153.51(11) . . . . ?
O5 Si2 O10 Cs1 10.40(8) . . . . ?
O5 Si2 O10 Si1 125.64(12) . . . . ?
O5 Si2 C28 C29 105.7(2) . . . . ?
O5 Si2 C28 C33 -76.2(2) . . . . ?
O5 Si3 O4 Cu1 12.03(16) . . . . ?
O5 Si3 O4 Na1 153.12(9) . . . 2_656 ?
O5 Si3 O6 Cs1 6.77(8) . . . . ?
O5 Si3 O6 Si4 -123.54(15) . . . . ?
O5 Si3 C34 C35 31.9(2) . . . . ?
O5 Si3 C34 C39 -155.22(18) . . . . ?
O6 Si3 O4 Cu1 -108.07(13) . . . . ?
O6 Si3 O4 Na1 33.01(13) . . . 2_656 ?
O6 Si3 O5 Cs1 -7.15(8) . . . . ?
O6 Si3 O5 Si2 123.85(12) . . . . ?
O6 Si3 C34 C35 146.16(18) . . . . ?
O6 Si3 C34 C39 -41.0(2) . . . . ?
O6 Si4 O7 Cs1 7.49(8) . . . . ?
O6 Si4 O7 Si5 -103.79(13) . . . . ?
O6 Si4 C40 C41 110.42(19) . . . . ?
O6 Si4 C40 C45 -69.0(2) . . . . ?
O7 Si4 O6 Cs1 -7.67(8) . . . . ?
O7 Si4 O6 Si3 121.34(16) . . . . ?
O7 Si4 C40 C41 -137.55(18) . . . . ?
O7 Si4 C40 C45 43.0(2) . . . . ?
O7 Si5 O8 Cu1 155.58(10) . . . 2_656 ?
O7 Si5 O8 Cu2 -27.50(15) . . . 2_656 ?
O7 Si5 O9 Cs1 -5.49(9) . . . . ?
O7 Si5 O9 Si6 -148.72(11) . . . . ?
O7 Si5 C16 C17 173.84(17) . . . . ?
O7 Si5 C16 C21 -5.7(2) . . . . ?
O8 Si5 O7 Cs1 -114.17(7) . . . . ?
O8 Si5 O7 Si4 0.02(15) . . . . ?
O8 Si5 O9 Cs1 113.62(8) . . . . ?
O8 Si5 O9 Si6 -29.62(15) . . . . ?
O8 Si5 C16 C17 51.0(2) . . . . ?
O8 Si5 C16 C21 -128.49(19) . . . . ?
O9 Si5 O7 Cs1 4.81(8) . . . . ?
O9 Si5 O7 Si4 118.99(12) . . . . ?
O9 Si5 O8 Cu1 37.80(14) . . . 2_656 ?
O9 Si5 O8 Cu2 -145.28(11) . . . 2_656 ?
O9 Si5 C16 C17 -69.23(19) . . . . ?
O9 Si5 C16 C21 111.28(19) . . . . ?
O9 Si6 O11 Cs1 7.08(7) . . . . ?
O9 Si6 O11 Si1 -116.91(16) . . . . ?
O9 Si6 O12 Cu1 8.16(16) . . . 2_656 ?
O9 Si6 O12 Na1 148.81(9) . . . . ?
O9 Si6 C10 C11 130.4(2) . . . . ?
O9 Si6 C10 C15 -49.1(2) . . . . ?
O10 Si1 O2 Cu2 -22.49(15) . . . . ?
O10 Si1 O2 Na1 -143.90(9) . . . . ?
O10 Si1 O11 Cs1 -5.67(8) . . . . ?
O10 Si1 O11 Si6 115.64(16) . . . . ?
O10 Si1 C22 C23 -2.4(2) . . . . ?
O10 Si1 C22 C27 175.38(18) . . . . ?
O10 Si2 O3 Cu1 158.08(11) . . . . ?
O10 Si2 O3 Cu2 -35.19(15) . . . . ?
O10 Si2 O5 Cs1 -11.86(9) . . . . ?
O10 Si2 O5 Si3 -141.83(12) . . . . ?
O10 Si2 C28 C29 -12.3(2) . . . . ?
O10 Si2 C28 C33 165.76(19) . . . . ?
O11 Si1 O2 Cu2 98.26(13) . . . . ?
O11 Si1 O2 Na1 -23.15(13) . . . . ?
O11 Si1 O10 Cs1 5.62(8) . . . . ?
O11 Si1 O10 Si2 -106.25(13) . . . . ?
O11 Si1 C22 C23 -114.20(19) . . . . ?
O11 Si1 C22 C27 63.5(2) . . . . ?
O11 Si6 O9 Cs1 -8.62(9) . . . . ?
O11 Si6 O9 Si5 133.23(12) . . . . ?
O11 Si6 O12 Cu1 -110.06(13) . . . 2_656 ?
O11 Si6 O12 Na1 30.59(13) . . . . ?
O11 Si6 C10 C11 -117.1(2) . . . . ?
O11 Si6 C10 C15 63.3(2) . . . . ?
O12 Cu1 O4 Si3 176.14(13) 2_656 . . . ?
O12 Cu1 O4 Na1 27.98(7) 2_656 . . 2_656 ?
O12 Si6 O9 Cs1 -132.37(8) . . . . ?
O12 Si6 O9 Si5 9.48(15) . . . . ?
O12 Si6 O11 Cs1 129.77(7) . . . . ?
O12 Si6 O11 Si1 5.8(2) . . . . ?
O12 Si6 C10 C11 7.2(2) . . . . ?
O12 Si6 C10 C15 -172.3(2) . . . . ?
C2 N1 C1 O13 -175.9(3) . . . . ?
C3 N1 C1 O13 4.0(4) . . . . ?
C5 N2 C4 O15 -178.4(3) . . . . ?
C6 N2 C4 O15 0.6(5) . . . . ?
C8 N3 C7 Cs1 54.9(4) . . . 2_655 ?
C8 N3 C7 O16 -1.8(5) . . . . ?
C9 N3 C7 Cs1 -127.1(3) . . . 2_655 ?
C9 N3 C7 O16 176.2(3) . . . . ?
C10 Si6 O9 Cs1 106.02(9) . . . . ?
C10 Si6 O9 Si5 -112.13(13) . . . . ?
C10 Si6 O11 Cs1 -108.42(9) . . . . ?
C10 Si6 O11 Si1 127.59(16) . . . . ?
C10 Si6 O12 Cu1 129.29(13) . . . 2_656 ?
C10 Si6 O12 Na1 -90.06(12) . . . . ?
C10 C11 C12 C13 1.0(5) . . . . ?
C11 C10 C15 C14 -0.3(4) . . . . ?
C11 C12 C13 C14 -0.9(5) . . . . ?
C12 C13 C14 C15 0.2(5) . . . . ?
C13 C14 C15 C10 0.4(5) . . . . ?
C15 C10 C11 C12 -0.4(4) . . . . ?
C16 Si5 O7 Cs1 121.49(8) . . . . ?
C16 Si5 O7 Si4 -124.32(13) . . . . ?
C16 Si5 O8 Cu1 -81.08(14) . . . 2_656 ?
C16 Si5 O8 Cu2 95.85(14) . . . 2_656 ?
C16 Si5 O9 Cs1 -124.38(9) . . . . ?
C16 Si5 O9 Si6 92.38(14) . . . . ?
C16 C17 C18 C19 -0.7(4) . . . . ?
C17 C16 C21 C20 -0.2(3) . . . . ?
C17 C18 C19 C20 -0.6(4) . . . . ?
C18 C19 C20 C21 1.5(4) . . . . ?
C19 C20 C21 C16 -1.1(4) . . . . ?
C21 C16 C17 C18 1.1(3) . . . . ?
C22 Si1 O2 Cu2 -142.91(12) . . . . ?
C22 Si1 O2 Na1 95.69(11) . . . . ?
C22 Si1 O10 Cs1 -105.31(8) . . . . ?
C22 Si1 O10 Si2 142.82(12) . . . . ?
C22 Si1 O11 Cs1 106.16(8) . . . . ?
C22 Si1 O11 Si6 -132.54(16) . . . . ?
C22 C23 C24 C25 0.8(4) . . . . ?
C23 C22 C27 C26 -0.5(3) . . . . ?
C23 C24 C25 C26 -0.8(4) . . . . ?
C24 C25 C26 C27 0.1(4) . . . . ?
C25 C26 C27 C22 0.6(4) . . . . ?
C27 C22 C23 C24 -0.2(4) . . . . ?
C28 Si2 O3 Cu1 -81.17(14) . . . . ?
C28 Si2 O3 Cu2 85.56(14) . . . . ?
C28 Si2 O5 Cs1 -130.62(9) . . . . ?
C28 Si2 O5 Si3 99.42(14) . . . . ?
C28 Si2 O10 Cs1 129.56(8) . . . . ?
C28 Si2 O10 Si1 -115.19(13) . . . . ?
C28 C29 C30 C31 0.1(4) . . . . ?
C29 C28 C33 C32 0.5(4) . . . . ?
C29 C30 C31 C32 0.4(4) . . . . ?
C30 C31 C32 C33 -0.5(4) . . . . ?
C31 C32 C33 C28 0.0(4) . . . . ?
C33 C28 C29 C30 -0.5(4) . . . . ?
C34 Si3 O4 Cu1 130.91(13) . . . . ?
C34 Si3 O4 Na1 -88.01(12) . . . 2_656 ?
C34 Si3 O5 Cs1 108.63(8) . . . . ?
C34 Si3 O5 Si2 -120.37(13) . . . . ?
C34 Si3 O6 Cs1 -108.12(8) . . . . ?
C34 Si3 O6 Si4 121.57(16) . . . . ?
C34 C35 C36 C37 -0.1(4) . . . . ?
C35 C34 C39 C38 -0.1(3) . . . . ?
C35 C36 C37 C38 -0.2(4) . . . . ?
C36 C37 C38 C39 0.5(4) . . . . ?
C37 C38 C39 C34 -0.3(4) . . . . ?
C39 C34 C35 C36 0.3(4) . . . . ?
C40 Si4 O6 Cs1 106.17(9) . . . . ?
C40 Si4 O6 Si3 -124.82(16) . . . . ?
C40 Si4 O7 Cs1 -105.73(8) . . . . ?
C40 Si4 O7 Si5 142.98(12) . . . . ?
C40 C41 C42 C43 0.1(4) . . . . ?
C41 C40 C45 C44 0.7(3) . . . . ?
C41 C42 C43 C44 0.5(4) . . . . ?
C42 C43 C44 C45 -0.4(4) . . . . ?
C43 C44 C45 C40 -0.2(4) . . . . ?
C45 C40 C41 C42 -0.6(3) . . . . ?

_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_PAA91
_database_code_depnum_ccdc_archive 'CCDC 1517978'
_audit_update_record             
;
2017-07-25 deposited with the CCDC.
2017-09-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C84 H88 Cs Cu4 N4 Na3 O28 Si12'
_chemical_formula_sum            'C84 H88 Cs Cu4 N4 Na3 O28 Si12'
_chemical_formula_weight         2394.70

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0070 0.0030 '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 0.0130 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0210 0.0120 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0650 0.0470 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.1370 0.1320 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.0010 2.2110 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cs Cs 0.0140 3.6530 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   15.330(3)
_cell_length_b                   27.390(6)
_cell_length_c                   26.060(5)
_cell_angle_alpha                90
_cell_angle_beta                 101.36(3)
_cell_angle_gamma                90
_cell_volume                     10728(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    600
_cell_measurement_theta_min      3.6
_cell_measurement_theta_max      36.0

_exptl_crystal_description       prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.483
_exptl_crystal_F_000             4864
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.15
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.10
_exptl_absorpt_coefficient_mu    3.084
_shelx_estimated_absorpt_T_min   0.651
_shelx_estimated_absorpt_T_max   0.745
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.650
_exptl_absorpt_correction_T_max  0.730
_exptl_absorpt_process_details   'Scala (Evans, 2005)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.96990
_diffrn_radiation_type           synchrotron
_diffrn_source                   ?
_diffrn_measurement_device_type  'MAR CCD'
_diffrn_measurement_method       '/f scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39087
_diffrn_reflns_av_unetI/netI     0.1687
_diffrn_reflns_av_R_equivalents  0.0956
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -34
_diffrn_reflns_limit_k_max       34
_diffrn_reflns_limit_l_min       -31
_diffrn_reflns_limit_l_max       31
_diffrn_reflns_theta_min         3.568
_diffrn_reflns_theta_max         38.293
_diffrn_reflns_theta_full        35.587
_diffrn_measured_fraction_theta_max 0.736
_diffrn_measured_fraction_theta_full 0.796
_diffrn_reflns_Laue_measured_fraction_max 0.736
_diffrn_reflns_Laue_measured_fraction_full 0.796
_diffrn_reflns_point_group_measured_fraction_max 0.736
_diffrn_reflns_point_group_measured_fraction_full 0.796
_reflns_number_total             8621
_reflns_number_gt                3879
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Marccd (Doyle, 2011)'
_computing_cell_refinement       'iMosflm (Battye et al., 2011)'
_computing_data_reduction        iMosflm
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2015)'
_computing_publication_material  SHELXTL
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.01P)²+90P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     SHELXL
_refine_ls_extinction_coef       0.0037(3)
_refine_ls_extinction_expression Fc^*^=kFc[1+0.001xFc²λ³/sin(2θ)]^-1/4^
_refine_ls_number_reflns         8621
_refine_ls_number_parameters     362
_refine_ls_number_restraints     158
_refine_ls_R_factor_all          0.2057
_refine_ls_R_factor_gt           0.1283
_refine_ls_wR_factor_ref         0.3454
_refine_ls_wR_factor_gt          0.2857
_refine_ls_goodness_of_fit_ref   0.950
_refine_ls_restrained_S_all      0.967
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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
Cs1 Cs -0.06344(13) 0.45643(9) 0.54639(8) 0.1093(7) Uani 0.5 1 d . . P A 2
Na2 Na -0.0619(9) 0.4729(6) 0.5643(5) 0.1093(7) Uani 0.5 1 d . . P A 1
Cu1 Cu -0.02029(9) 0.50424(6) 0.69072(6) 0.1054(7) Uani 1 1 d . . . . .
Cu2 Cu 0.09870(10) 0.37584(7) 0.75145(7) 0.1175(7) Uani 1 1 d . . . . .
Si1 Si 0.1496(2) 0.38440(16) 0.63886(16) 0.1162(13) Uani 1 1 d . . . . .
Si2 Si 0.1520(2) 0.49446(15) 0.63903(15) 0.1081(12) Uani 1 1 d . . . . .
Si3 Si 0.1806(2) 0.51932(16) 0.75062(11) 0.1115(12) Uani 1 1 d . . . . .
Si4 Si 0.2262(2) 0.49222(16) 0.86017(14) 0.1105(13) Uani 1 1 d . . . . .
Si5 Si 0.2171(2) 0.38133(15) 0.86788(15) 0.1177(13) Uani 1 1 d . . . . .
Si6 Si 0.0311(2) 0.35221(18) 0.85658(14) 0.1214(14) Uani 1 1 d . . . . .
Na1 Na 0.2925(4) 0.4011(4) 0.7568(3) 0.195(4) Uani 1 1 d . . . . .
O1 O 0.1694(5) 0.4407(4) 0.6201(4) 0.1180(10) Uani 1 1 d . . . . .
O2 O 0.2108(5) 0.5016(3) 0.6972(4) 0.1180(10) Uani 1 1 d . . . . .
O3 O 0.2428(5) 0.4921(3) 0.7999(4) 0.1180(10) Uani 1 1 d . . . . .
O4 O 0.2485(5) 0.4363(4) 0.8837(4) 0.1180(10) Uani 1 1 d . . . . .
O5 O 0.1247(5) 0.3732(3) 0.8892(4) 0.1180(10) Uani 1 1 d . . . . .
O6 O -0.0481(5) 0.3719(3) 0.8834(4) 0.1180(10) Uani 1 1 d . . . . .
O7 O 0.1730(5) 0.3787(3) 0.7013(4) 0.1180(10) Uani 1 1 d . . . . .
O8 O 0.0525(5) 0.5065(3) 0.6387(4) 0.1180(10) Uani 1 1 d . . . . .
O9 O 0.0801(5) 0.5049(3) 0.7481(4) 0.1180(10) Uani 1 1 d . . . . .
O10 O 0.1276(5) 0.5071(3) 0.8605(4) 0.1180(10) Uani 1 1 d . . . . .
O11 O 0.2012(5) 0.3718(3) 0.8069(4) 0.1180(10) Uani 1 1 d . . . . .
O12 O 0.0139(5) 0.3746(4) 0.7997(4) 0.1180(10) Uani 1 1 d . . . . .
C1 C 0.2145(2) 0.3418(2) 0.6050(3) 0.186(4) Uani 1 1 d D . . . .
C2 C 0.2417(5) 0.2969(3) 0.6280(3) 0.186(4) Uani 1 1 d D . . . .
H2A H 0.2272 0.2883 0.6605 0.224 Uiso 1 1 calc R U . . .
C3 C 0.2903(5) 0.2647(3) 0.6030(4) 0.186(4) Uani 1 1 d D . . . .
H3A H 0.3089 0.2341 0.6186 0.224 Uiso 1 1 calc R U . . .
C4 C 0.3117(4) 0.2774(4) 0.5551(4) 0.186(4) Uani 1 1 d D . . . .
H4A H 0.3448 0.2555 0.5381 0.224 Uiso 1 1 calc R U . . .
C5 C 0.2845(6) 0.3224(4) 0.5322(3) 0.186(4) Uani 1 1 d D . . . .
H5A H 0.2990 0.3310 0.4996 0.224 Uiso 1 1 calc R U . . .
C6 C 0.2359(5) 0.3545(3) 0.5571(3) 0.186(4) Uani 1 1 d D . . . .
H6A H 0.2173 0.3851 0.5415 0.224 Uiso 1 1 calc R U . . .
C7 C 0.20211(19) 0.5348(4) 0.59556(18) 0.144(3) Uani 1 1 d D . . . .
C8 C 0.2359(4) 0.5152(3) 0.5540(3) 0.144(3) Uani 1 1 d D . . . .
H8A H 0.2333 0.4810 0.5478 0.173 Uiso 1 1 calc R U . . .
C9 C 0.2735(5) 0.5460(4) 0.5215(3) 0.144(3) Uani 1 1 d D . . . .
H9A H 0.2965 0.5327 0.4933 0.173 Uiso 1 1 calc R U . . .
C10 C 0.2773(4) 0.5962(4) 0.5306(3) 0.144(3) Uani 1 1 d D . . . .
H10A H 0.3029 0.6171 0.5085 0.173 Uiso 1 1 calc R U . . .
C11 C 0.2435(5) 0.6157(3) 0.5721(4) 0.144(3) Uani 1 1 d D . . . .
H11A H 0.2461 0.6499 0.5783 0.173 Uiso 1 1 calc R U . . .
C12 C 0.2060(4) 0.5850(4) 0.6046(3) 0.144(3) Uani 1 1 d D . . . .
H12A H 0.1830 0.5983 0.6328 0.173 Uiso 1 1 calc R U . . .
C13 C 0.2023(3) 0.5852(3) 0.76055(7) 0.208(5) Uani 1 1 d D . . . .
C14 C 0.1390(5) 0.6151(3) 0.7766(3) 0.208(5) Uani 0.5 1 d D . P B 1
H14A H 0.0847 0.6015 0.7823 0.250 Uiso 0.5 1 calc R U P B 1
C15 C 0.1554(7) 0.6650(3) 0.7841(3) 0.208(5) Uani 0.5 1 d D . P B 1
H15A H 0.1123 0.6853 0.7950 0.250 Uiso 0.5 1 calc R U P B 1
C14A C 0.1313(5) 0.6179(3) 0.7558(3) 0.208(5) Uani 0.5 1 d D . P B 2
H14B H 0.0719 0.6062 0.7474 0.250 Uiso 0.5 1 calc R U P B 2
C15A C 0.1478(7) 0.6677(3) 0.7633(3) 0.208(5) Uani 0.5 1 d D . P B 2
H15B H 0.0995 0.6900 0.7600 0.250 Uiso 0.5 1 calc R U P B 2
C16 C 0.2351(8) 0.6849(3) 0.7756(2) 0.208(5) Uani 1 1 d D . . . .
H16 H 0.2462 0.7188 0.7807 0.250 Uiso 1 1 calc R U . B 1
C17 C 0.2984(7) 0.6550(4) 0.7596(4) 0.208(5) Uani 0.5 1 d D . P B 1
H17A H 0.3526 0.6686 0.7538 0.250 Uiso 0.5 1 calc R U P B 1
C18 C 0.2820(5) 0.6051(3) 0.7521(3) 0.208(5) Uani 0.5 1 d D . P B 1
H18A H 0.3251 0.5848 0.7412 0.250 Uiso 0.5 1 calc R U P B 1
C17A C 0.3060(6) 0.6522(4) 0.7804(3) 0.208(5) Uani 0.5 1 d D . P B 2
H17B H 0.3655 0.6639 0.7888 0.250 Uiso 0.5 1 calc R U P B 2
C18A C 0.2896(4) 0.6023(3) 0.7729(3) 0.208(5) Uani 0.5 1 d D . P B 2
H18B H 0.3379 0.5801 0.7761 0.250 Uiso 0.5 1 calc R U P B 2
C19 C 0.3128(3) 0.5316(4) 0.89751(11) 0.170(3) Uani 1 1 d D . . . .
C20 C 0.2989(4) 0.5817(4) 0.9007(3) 0.170(3) Uani 1 1 d D . . . .
H20A H 0.2442 0.5957 0.8835 0.204 Uiso 1 1 calc R U . . .
C21 C 0.3652(6) 0.6113(3) 0.9292(3) 0.170(3) Uani 1 1 d D . . . .
H21A H 0.3557 0.6455 0.9314 0.204 Uiso 1 1 calc R U . . .
C22 C 0.4455(5) 0.5908(4) 0.9546(2) 0.170(3) Uani 1 1 d D . . . .
H22A H 0.4906 0.6110 0.9740 0.204 Uiso 1 1 calc R U . . .
C23 C 0.4595(4) 0.5407(4) 0.9514(3) 0.170(3) Uani 1 1 d D . . . .
H23A H 0.5142 0.5267 0.9686 0.204 Uiso 1 1 calc R U . . .
C24 C 0.3932(5) 0.5110(3) 0.9228(3) 0.170(3) Uani 1 1 d D . . . .
H24A H 0.4027 0.4769 0.9207 0.204 Uiso 1 1 calc R U . . .
C25 C 0.3067(5) 0.34274(15) 0.90702(12) 0.156(3) Uani 1 1 d D . . . .
C26 C 0.3948(6) 0.3540(2) 0.9051(3) 0.156(3) Uani 1 1 d D . . . .
H26A H 0.4075 0.3806 0.8843 0.187 Uiso 1 1 calc R U . . .
C27 C 0.4641(5) 0.3263(3) 0.9336(3) 0.156(3) Uani 1 1 d D . . . .
H27A H 0.5240 0.3340 0.9323 0.187 Uiso 1 1 calc R U . . .
C28 C 0.4454(5) 0.2873(3) 0.9641(3) 0.156(3) Uani 1 1 d D . . . .
H28A H 0.4926 0.2684 0.9835 0.187 Uiso 1 1 calc R U . . .
C29 C 0.3574(6) 0.2760(2) 0.9661(3) 0.156(3) Uani 1 1 d D . . . .
H29A H 0.3446 0.2494 0.9868 0.187 Uiso 1 1 calc R U . . .
C30 C 0.2881(5) 0.3037(2) 0.9376(3) 0.156(3) Uani 1 1 d D . . . .
H30A H 0.2282 0.2960 0.9389 0.187 Uiso 1 1 calc R U . . .
C31 C 0.03241(15) 0.2862(4) 0.85678(11) 0.180(4) Uani 1 1 d D . . . .
C32 C 0.0413(5) 0.2608(4) 0.90393(18) 0.180(4) Uani 0.5 1 d D . P C 1
H32A H 0.0466 0.2782 0.9359 0.216 Uiso 0.5 1 calc R U P C 1
C33 C 0.0423(5) 0.2099(4) 0.9041(3) 0.180(4) Uani 0.5 1 d D . P C 1
H33A H 0.0484 0.1926 0.9362 0.216 Uiso 0.5 1 calc R U P C 1
C32A C -0.0320(4) 0.2603(4) 0.8767(3) 0.180(4) Uani 0.5 1 d D . P C 2
H32B H -0.0766 0.2774 0.8901 0.216 Uiso 0.5 1 calc R U P C 2
C33A C -0.0310(5) 0.2094(4) 0.8768(4) 0.180(4) Uani 0.5 1 d D . P C 2
H33B H -0.0748 0.1918 0.8904 0.216 Uiso 0.5 1 calc R U P C 2
C34 C 0.0345(4) 0.1843(4) 0.8571(3) 0.180(4) Uani 1 1 d D . . . .
H34 H 0.0352 0.1496 0.8572 0.216 Uiso 1 1 calc R U . C 1
C35 C 0.0256(6) 0.2097(4) 0.8099(3) 0.180(4) Uani 0.5 1 d D . P C 1
H35A H 0.0202 0.1923 0.7779 0.216 Uiso 0.5 1 calc R U P C 1
C36 C 0.0246(5) 0.2607(4) 0.80976(18) 0.180(4) Uani 0.5 1 d D . P C 1
H36A H 0.0185 0.2780 0.7777 0.216 Uiso 0.5 1 calc R U P C 1
C35A C 0.0989(5) 0.2102(4) 0.8372(4) 0.180(4) Uani 0.5 1 d D . P C 2
H35B H 0.1435 0.1931 0.8238 0.216 Uiso 0.5 1 calc R U P C 2
C36A C 0.0979(4) 0.2611(4) 0.8370(4) 0.180(4) Uani 0.5 1 d D . P C 2
H36B H 0.1417 0.2787 0.8235 0.216 Uiso 0.5 1 calc R U P C 2
O13 O -0.0674(9) 0.5632(6) 0.5392(7) 0.272(8) Uani 0.5 1 d D . P A 1
N1 N -0.0215(6) 0.6414(5) 0.5662(5) 0.272(8) Uani 0.5 1 d D . P A 1
C37 C -0.0665(6) 0.5966(5) 0.5714(5) 0.272(8) Uani 0.5 1 d D . P A 1
H37A H -0.0961 0.5924 0.5998 0.327 Uiso 0.5 1 calc R U P A 1
C38 C 0.0225(14) 0.6455(8) 0.5215(7) 0.272(8) Uani 0.5 1 d D . P A 1
H38A H 0.0509 0.6776 0.5220 0.409 Uiso 0.5 1 calc R U P A 1
H38B H 0.0677 0.6199 0.5236 0.409 Uiso 0.5 1 calc R U P A 1
H38C H -0.0216 0.6418 0.4890 0.409 Uiso 0.5 1 calc R U P A 1
C39 C -0.0242(13) 0.6785(7) 0.6061(8) 0.272(8) Uani 0.5 1 d D . P A 1
H39A H 0.0087 0.7075 0.5985 0.409 Uiso 0.5 1 calc R U P A 1
H39B H -0.0862 0.6875 0.6059 0.409 Uiso 0.5 1 calc R U P A 1
H39C H 0.0031 0.6656 0.6405 0.409 Uiso 0.5 1 calc R U P A 1
O13A O -0.0712(7) 0.5571(8) 0.5228(7) 0.272(8) Uani 0.5 1 d D . P A 2
N1A N -0.0243(5) 0.6301(7) 0.5642(6) 0.272(8) Uani 0.5 1 d D . P A 2
C37A C -0.0456(5) 0.5795(7) 0.5644(6) 0.272(8) Uani 0.5 1 d D . P A 2
H37B H -0.0400 0.5626 0.5967 0.327 Uiso 0.5 1 calc R U P A 2
C38A C -0.0343(12) 0.6537(8) 0.5131(8) 0.272(8) Uani 0.5 1 d D . P A 2
H38D H -0.0179 0.6882 0.5179 0.409 Uiso 0.5 1 calc R U P A 2
H38E H 0.0046 0.6377 0.4926 0.409 Uiso 0.5 1 calc R U P A 2
H38F H -0.0963 0.6511 0.4946 0.409 Uiso 0.5 1 calc R U P A 2
C39A C 0.0053(10) 0.6532(9) 0.6152(7) 0.272(8) Uani 0.5 1 d D . P A 2
H39D H 0.0180 0.6878 0.6102 0.409 Uiso 0.5 1 calc R U P A 2
H39E H -0.0415 0.6504 0.6358 0.409 Uiso 0.5 1 calc R U P A 2
H39F H 0.0594 0.6370 0.6337 0.409 Uiso 0.5 1 calc R U P A 2
O14 O 0.4255(5) 0.4288(4) 0.7954(3) 0.174(3) Uani 1 1 d D . . . .
N2 N 0.5360(4) 0.4833(3) 0.8322(3) 0.174(3) Uani 1 1 d D . . . .
C40 C 0.4508(4) 0.4718(4) 0.8015(3) 0.174(3) Uani 1 1 d D . . . .
H40A H 0.4130 0.4973 0.7856 0.209 Uiso 1 1 calc R U . . .
C41 C 0.5907(6) 0.4423(4) 0.8555(5) 0.174(3) Uani 1 1 d D . . . .
H41A H 0.6473 0.4545 0.8755 0.261 Uiso 1 1 calc R U . . .
H41B H 0.5593 0.4243 0.8788 0.261 Uiso 1 1 calc R U . . .
H41C H 0.6022 0.4205 0.8277 0.261 Uiso 1 1 calc R U . . .
C42 C 0.5599(7) 0.5349(4) 0.8372(5) 0.174(3) Uani 1 1 d D . . . .
H42A H 0.6194 0.5384 0.8590 0.261 Uiso 1 1 calc R U . . .
H42B H 0.5595 0.5486 0.8024 0.261 Uiso 1 1 calc R U . . .
H42C H 0.5167 0.5524 0.8535 0.261 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cs1 O13A 2.82(2) . ?
Cs1 O13A 3.019(16) 5_566 ?
Cs1 O8 3.023(10) . ?
Cs1 O5 3.085(9) 2_556 ?
Cs1 O10 3.119(8) 2_556 ?
Cs1 O6 3.225(10) 2_556 ?
Cs1 O4 3.703(7) 2_556 ?
Cs1 O1 3.730(9) . ?
Na2 O8 2.518(17) . ?
Na2 O10 2.553(14) 2_556 ?
Na2 O13 2.56(2) . ?
Cu1 O10 1.904(9) 2_556 ?
Cu1 O8 1.919(8) . ?
Cu1 O9 1.923(10) . ?
Cu1 O9 1.990(8) 2_556 ?
Cu1 Cu1 3.029(3) 2_556 ?
Cu2 O7 1.896(8) . ?
Cu2 O11 1.918(10) . ?
Cu2 O12 1.961(9) 2_556 ?
Cu2 O12 1.979(8) . ?
Cu2 Cu2 3.012(3) 2_556 ?
Si1 O6 1.588(9) 2_556 ?
Si1 O7 1.605(10) . ?
Si1 O1 1.664(10) . ?
Si1 C1 1.863(6) . ?
Si2 O8 1.558(8) . ?
Si2 O1 1.593(10) . ?
Si2 O2 1.616(10) . ?
Si2 C7 1.854(7) . ?
Si3 O9 1.580(8) . ?
Si3 O3 1.622(10) . ?
Si3 O2 1.625(9) . ?
Si3 C13 1.843(9) . ?
Si4 O10 1.568(8) . ?
Si4 O3 1.638(9) . ?
Si4 O4 1.660(11) . ?
Si4 C19 1.833(7) . ?
Si5 O11 1.580(10) . ?
Si5 O4 1.609(11) . ?
Si5 O5 1.636(8) . ?
Si5 C25 1.869(7) . ?
Si6 O12 1.579(10) . ?
Si6 O6 1.608(8) . ?
Si6 O5 1.623(10) . ?
Si6 C31 1.808(12) . ?
Na1 O7 2.186(11) . ?
Na1 O14 2.221(10) . ?
Na1 O11 2.243(9) . ?
Na1 O3 2.897(14) . ?
C1 C2 1.395(3) . ?
C1 C6 1.396(3) . ?
C2 C3 1.395(3) . ?
C2 H2A 0.9500 . ?
C3 C4 1.395(3) . ?
C3 H3A 0.9500 . ?
C4 C5 1.395(3) . ?
C4 H4A 0.9500 . ?
C5 C6 1.395(3) . ?
C5 H5A 0.9500 . ?
C6 H6A 0.9500 . ?
C7 C12 1.395(3) . ?
C7 C8 1.397(3) . ?
C8 C9 1.395(3) . ?
C8 H8A 0.9500 . ?
C9 C10 1.395(3) . ?
C9 H9A 0.9500 . ?
C10 C11 1.396(3) . ?
C10 H10A 0.9500 . ?
C11 C12 1.395(3) . ?
C11 H11A 0.9500 . ?
C12 H12A 0.9500 . ?
C13 C18 1.396(3) . ?
C13 C18A 1.396(3) . ?
C13 C14A 1.396(3) . ?
C13 C14 1.396(3) . ?
C14 C15 1.395(3) . ?
C14 H14A 0.9500 . ?
C15 C16 1.395(3) . ?
C15 H15A 0.9500 . ?
C14A C15A 1.395(3) . ?
C14A H14B 0.9500 . ?
C15A C16 1.395(3) . ?
C15A H15B 0.9500 . ?
C16 C17 1.395(3) . ?
C16 C17A 1.396(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.395(3) . ?
C17 H17A 0.9500 . ?
C18 H18A 0.9500 . ?
C17A C18A 1.395(3) . ?
C17A H17B 0.9500 . ?
C18A H18B 0.9500 . ?
C19 C20 1.396(3) . ?
C19 C24 1.396(3) . ?
C20 C21 1.396(3) . ?
C20 H20A 0.9500 . ?
C21 C22 1.395(3) . ?
C21 H21A 0.9500 . ?
C22 C23 1.395(3) . ?
C22 H22A 0.9500 . ?
C23 C24 1.396(3) . ?
C23 H23A 0.9500 . ?
C24 H24A 0.9500 . ?
C25 C30 1.396(3) . ?
C25 C26 1.396(3) . ?
C26 C27 1.395(3) . ?
C26 H26A 0.9500 . ?
C27 C28 1.395(3) . ?
C27 H27A 0.9500 . ?
C28 C29 1.395(3) . ?
C28 H28A 0.9500 . ?
C29 C30 1.394(3) . ?
C29 H29A 0.9500 . ?
C30 H30A 0.9500 . ?
C31 C32 1.395(3) . ?
C31 C36A 1.395(3) . ?
C31 C36 1.396(3) . ?
C31 C32A 1.396(3) . ?
C32 C33 1.395(3) . ?
C32 H32A 0.9500 . ?
C33 C34 1.395(3) . ?
C33 H33A 0.9500 . ?
C32A C33A 1.395(3) . ?
C32A H32B 0.9500 . ?
C33A C34 1.395(3) . ?
C33A H33B 0.9500 . ?
C34 C35A 1.395(3) . ?
C34 C35 1.396(3) . ?
C34 H34 0.9500 . ?
C35 C36 1.396(3) . ?
C35 H35A 0.9500 . ?
C36 H36A 0.9500 . ?
C35A C36A 1.395(3) . ?
C35A H35B 0.9500 . ?
C36A H36B 0.9500 . ?
O13 C37 1.240(3) . ?
N1 C37 1.427(3) . ?
N1 C39 1.460(3) . ?
N1 C38 1.460(3) . ?
C37 H37A 0.9500 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
O13A C37A 1.240(3) . ?
O13A Cs1 3.019(16) 5_566 ?
N1A C37A 1.427(3) . ?
N1A C38A 1.460(3) . ?
N1A C39A 1.460(3) . ?
C37A H37B 0.9500 . ?
C38A H38D 0.9800 . ?
C38A H38E 0.9800 . ?
C38A H38F 0.9800 . ?
C39A H39D 0.9800 . ?
C39A H39E 0.9800 . ?
C39A H39F 0.9800 . ?
O14 C40 1.240(3) . ?
N2 C40 1.426(3) . ?
N2 C42 1.460(3) . ?
N2 C41 1.461(3) . ?
C40 H40A 0.9500 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 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
O13A Cs1 O13A 89.7(5) . 5_566 ?
O13A Cs1 O8 74.0(4) . . ?
O13A Cs1 O8 99.6(3) 5_566 . ?
O13A Cs1 O5 146.8(4) . 2_556 ?
O13A Cs1 O5 123.5(5) 5_566 2_556 ?
O8 Cs1 O5 95.5(2) . 2_556 ?
O13A Cs1 O10 74.3(4) . 2_556 ?
O13A Cs1 O10 151.3(3) 5_566 2_556 ?
O8 Cs1 O10 53.5(2) . 2_556 ?
O5 Cs1 O10 74.3(2) 2_556 2_556 ?
O13A Cs1 O6 145.1(3) . 2_556 ?
O13A Cs1 O6 84.4(4) 5_566 2_556 ?
O8 Cs1 O6 73.2(2) . 2_556 ?
O5 Cs1 O6 49.1(2) 2_556 2_556 ?
O10 Cs1 O6 95.3(2) 2_556 2_556 ?
O13A Cs1 O4 104.4(3) . 2_556 ?
O13A Cs1 O4 162.9(4) 5_566 2_556 ?
O8 Cs1 O4 93.6(2) . 2_556 ?
O5 Cs1 O4 43.7(2) 2_556 2_556 ?
O10 Cs1 O4 45.1(2) 2_556 2_556 ?
O6 Cs1 O4 89.2(2) 2_556 2_556 ?
C37A Cs1 O4 97.4(3) . 2_556 ?
C9 Cs1 O4 60.55(18) 5_566 2_556 ?
C8 Cs1 O4 81.87(19) 5_566 2_556 ?
O13A Cs1 O1 102.7(3) . . ?
O13A Cs1 O1 66.1(3) 5_566 . ?
O8 Cs1 O1 44.7(2) . . ?
O5 Cs1 O1 89.9(2) 2_556 . ?
O10 Cs1 O1 93.9(2) 2_556 . ?
O6 Cs1 O1 43.8(2) 2_556 . ?
C37A Cs1 O1 90.0(2) . . ?
C9 Cs1 O1 172.2(3) 5_566 . ?
C8 Cs1 O1 159.49(17) 5_566 . ?
O4 Cs1 O1 118.5(2) 2_556 . ?
O8 Na2 O10 66.1(4) . 2_556 ?
O8 Na2 O13 80.0(6) . . ?
O10 Na2 O13 81.0(6) 2_556 . ?
O10 Cu1 O8 92.6(4) 2_556 . ?
O10 Cu1 O9 173.1(3) 2_556 . ?
O8 Cu1 O9 93.5(4) . . ?
O10 Cu1 O9 95.2(4) 2_556 2_556 ?
O8 Cu1 O9 171.7(4) . 2_556 ?
O9 Cu1 O9 78.5(3) . 2_556 ?
O7 Cu2 O11 90.4(4) . . ?
O7 Cu2 O12 95.8(4) . 2_556 ?
O11 Cu2 O12 172.6(4) . 2_556 ?
O7 Cu2 O12 175.8(4) . . ?
O11 Cu2 O12 93.7(4) . . ?
O12 Cu2 O12 80.3(4) 2_556 . ?
O6 Si1 O7 111.0(5) 2_556 . ?
O6 Si1 O1 108.4(5) 2_556 . ?
O7 Si1 O1 111.8(5) . . ?
O6 Si1 C1 105.5(4) 2_556 . ?
O7 Si1 C1 112.7(4) . . ?
O1 Si1 C1 107.2(4) . . ?
O8 Si2 O1 114.6(5) . . ?
O8 Si2 O2 110.2(5) . . ?
O1 Si2 O2 107.8(5) . . ?
O8 Si2 C7 113.2(4) . . ?
O1 Si2 C7 104.3(4) . . ?
O2 Si2 C7 106.3(4) . . ?
O9 Si3 O3 109.5(5) . . ?
O9 Si3 O2 109.2(5) . . ?
O3 Si3 O2 108.7(5) . . ?
O9 Si3 C13 113.4(4) . . ?
O3 Si3 C13 106.1(4) . . ?
O2 Si3 C13 109.8(4) . . ?
O10 Si4 O3 109.7(5) . . ?
O10 Si4 O4 111.5(5) . . ?
O3 Si4 O4 107.0(5) . . ?
O10 Si4 C19 116.3(5) . . ?
O3 Si4 C19 106.1(4) . . ?
O4 Si4 C19 105.8(5) . . ?
O11 Si5 O4 113.0(5) . . ?
O11 Si5 O5 110.3(5) . . ?
O4 Si5 O5 106.0(5) . . ?
O11 Si5 C25 114.0(4) . . ?
O4 Si5 C25 103.8(4) . . ?
O5 Si5 C25 109.2(4) . . ?
O12 Si6 O6 106.1(5) . . ?
O12 Si6 O5 108.8(5) . . ?
O6 Si6 O5 108.6(5) . . ?
O12 Si6 C31 113.0(4) . . ?
O6 Si6 C31 110.0(4) . . ?
O5 Si6 C31 110.1(4) . . ?
O7 Na1 O14 166.0(4) . . ?
O7 Na1 O11 75.3(4) . . ?
O14 Na1 O11 118.7(5) . . ?
O7 Na1 O3 104.4(4) . . ?
O14 Na1 O3 79.6(4) . . ?
O11 Na1 O3 80.8(4) . . ?
Si2 O1 Si1 135.6(5) . . ?
Si2 O1 Cs1 81.4(3) . . ?
Si1 O1 Cs1 92.7(3) . . ?
Si2 O2 Si3 129.8(5) . . ?
Si3 O3 Si4 125.5(5) . . ?
Si3 O3 Na1 104.2(5) . . ?
Si4 O3 Na1 118.4(5) . . ?
Si5 O4 Si4 137.7(7) . . ?
Si5 O4 Cs1 92.6(3) . 2_556 ?
Si4 O4 Cs1 85.6(3) . 2_556 ?
Si6 O5 Si5 127.3(6) . . ?
Si6 O5 Cs1 102.4(4) . 2_556 ?
Si5 O5 Cs1 117.4(5) . 2_556 ?
Si1 O6 Si6 133.0(6) 2_556 . ?
Si1 O6 Cs1 115.1(5) 2_556 2_556 ?
Si6 O6 Cs1 97.3(4) . 2_556 ?
Si1 O7 Cu2 131.2(5) . . ?
Si1 O7 Na1 129.3(5) . . ?
Cu2 O7 Na1 95.5(4) . . ?
Si2 O8 Cu1 133.9(6) . . ?
Si2 O8 Na2 117.4(6) . . ?
Cu1 O8 Na2 96.8(4) . . ?
Si2 O8 Cs1 109.3(4) . . ?
Cu1 O8 Cs1 102.4(3) . . ?
Si3 O9 Cu1 131.3(5) . . ?
Si3 O9 Cu1 124.7(6) . 2_556 ?
Cu1 O9 Cu1 101.5(3) . 2_556 ?
Si4 O10 Cu1 133.4(6) . 2_556 ?
Si4 O10 Na2 115.8(6) . 2_556 ?
Cu1 O10 Na2 96.1(5) 2_556 2_556 ?
Si4 O10 Cs1 109.9(5) . 2_556 ?
Cu1 O10 Cs1 99.5(3) 2_556 2_556 ?
Si5 O11 Cu2 133.6(5) . . ?
Si5 O11 Na1 122.4(5) . . ?
Cu2 O11 Na1 93.0(4) . . ?
Si6 O12 Cu2 127.3(5) . 2_556 ?
Si6 O12 Cu2 126.4(5) . . ?
Cu2 O12 Cu2 99.7(4) 2_556 . ?
C2 C1 C6 120.0(2) . . ?
C2 C1 Si1 119.5(5) . . ?
C6 C1 Si1 120.6(5) . . ?
C3 C2 C1 120.0(2) . . ?
C3 C2 H2A 120.0 . . ?
C1 C2 H2A 120.0 . . ?
C4 C3 C2 120.0(2) . . ?
C4 C3 H3A 120.0 . . ?
C2 C3 H3A 120.0 . . ?
C3 C4 C5 120.0(2) . . ?
C3 C4 H4A 120.0 . . ?
C5 C4 H4A 120.0 . . ?
C6 C5 C4 120.0(2) . . ?
C6 C5 H5A 120.0 . . ?
C4 C5 H5A 120.0 . . ?
C5 C6 C1 120.0(2) . . ?
C5 C6 H6A 120.0 . . ?
C1 C6 H6A 120.0 . . ?
C12 C7 C8 119.9(2) . . ?
C12 C7 Si2 119.6(5) . . ?
C8 C7 Si2 120.5(5) . . ?
C12 C7 Cs1 95.5(3) . 5_566 ?
C8 C7 Cs1 60.2(3) . 5_566 ?
Si2 C7 Cs1 113.8(2) . 5_566 ?
C9 C8 C7 120.0(2) . . ?
C9 C8 Cs1 75.47(16) . 5_566 ?
C7 C8 Cs1 99.0(3) . 5_566 ?
C9 C8 H8A 120.0 . . ?
C7 C8 H8A 120.0 . . ?
Cs1 C8 H8A 95.4 5_566 . ?
C10 C9 C8 120.1(2) . . ?
C10 C9 Cs1 96.5(3) . 5_566 ?
C8 C9 Cs1 80.80(16) . 5_566 ?
C10 C9 H9A 120.0 . . ?
C8 C9 H9A 120.0 . . ?
Cs1 C9 H9A 92.7 5_566 . ?
C9 C10 C11 120.0(2) . . ?
C9 C10 Cs1 62.0(3) . 5_566 ?
C11 C10 Cs1 98.2(3) . 5_566 ?
C9 C10 H10A 120.0 . . ?
C11 C10 H10A 120.0 . . ?
Cs1 C10 H10A 109.1 5_566 . ?
C12 C11 C10 119.9(2) . . ?
C12 C11 H11A 120.0 . . ?
C10 C11 H11A 120.0 . . ?
C11 C12 C7 120.1(2) . . ?
C11 C12 H12A 119.9 . . ?
C7 C12 H12A 119.9 . . ?
C18A C13 C14A 119.99(19) . . ?
C18 C13 C14 119.99(19) . . ?
C18 C13 Si3 120.01(12) . . ?
C18A C13 Si3 120.01(12) . . ?
C14A C13 Si3 120.00(13) . . ?
C14 C13 Si3 120.00(12) . . ?
C15 C14 C13 120.0(2) . . ?
C15 C14 H14A 120.0 . . ?
C13 C14 H14A 120.0 . . ?
C16 C15 C14 120.0(2) . . ?
C16 C15 H15A 120.0 . . ?
C14 C15 H15A 120.0 . . ?
C15A C14A C13 120.0(2) . . ?
C15A C14A H14B 120.0 . . ?
C13 C14A H14B 120.0 . . ?
C16 C15A C14A 120.0(2) . . ?
C16 C15A H15B 120.0 . . ?
C14A C15A H15B 120.0 . . ?
C17 C16 C15 120.00(19) . . ?
C15A C16 C17A 120.00(19) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 H16 120.0 . . ?
C18 C17 C16 120.0(2) . . ?
C18 C17 H17A 120.0 . . ?
C16 C17 H17A 120.0 . . ?
C17 C18 C13 120.0(2) . . ?
C17 C18 H18A 120.0 . . ?
C13 C18 H18A 120.0 . . ?
C18A C17A C16 120.0(2) . . ?
C18A C17A H17B 120.0 . . ?
C16 C17A H17B 120.0 . . ?
C17A C18A C13 120.0(2) . . ?
C17A C18A H18B 120.0 . . ?
C13 C18A H18B 120.0 . . ?
C20 C19 C24 120.0(2) . . ?
C20 C19 Si4 120.4(5) . . ?
C24 C19 Si4 119.6(5) . . ?
C19 C20 C21 120.0(2) . . ?
C19 C20 H20A 120.0 . . ?
C21 C20 H20A 120.0 . . ?
C22 C21 C20 120.0(2) . . ?
C22 C21 H21A 120.0 . . ?
C20 C21 H21A 120.0 . . ?
C21 C22 C23 120.0(2) . . ?
C21 C22 H22A 120.0 . . ?
C23 C22 H22A 120.0 . . ?
C22 C23 C24 120.0(2) . . ?
C22 C23 H23A 120.0 . . ?
C24 C23 H23A 120.0 . . ?
C23 C24 C19 120.0(2) . . ?
C23 C24 H24A 120.0 . . ?
C19 C24 H24A 120.0 . . ?
C30 C25 C26 119.9(2) . . ?
C30 C25 Si5 122.3(5) . . ?
C26 C25 Si5 117.8(4) . . ?
C27 C26 C25 120.0(2) . . ?
C27 C26 H26A 120.0 . . ?
C25 C26 H26A 120.0 . . ?
C28 C27 C26 120.0(2) . . ?
C28 C27 H27A 120.0 . . ?
C26 C27 H27A 120.0 . . ?
C29 C28 C27 120.0(2) . . ?
C29 C28 H28A 120.0 . . ?
C27 C28 H28A 120.0 . . ?
C30 C29 C28 120.0(2) . . ?
C30 C29 H29A 120.0 . . ?
C28 C29 H29A 120.0 . . ?
C29 C30 C25 120.1(2) . . ?
C29 C30 H30A 120.0 . . ?
C25 C30 H30A 120.0 . . ?
C32 C31 C36 119.99(19) . . ?
C36A C31 C32A 119.99(19) . . ?
C32 C31 Si6 120.02(12) . . ?
C36A C31 Si6 120.01(12) . . ?
C36 C31 Si6 119.99(12) . . ?
C32A C31 Si6 120.00(12) . . ?
C31 C32 C33 120.0(2) . . ?
C31 C32 H32A 120.0 . . ?
C33 C32 H32A 120.0 . . ?
C34 C33 C32 120.0(2) . . ?
C34 C33 H33A 120.0 . . ?
C32 C33 H33A 120.0 . . ?
C33A C32A C31 120.0(2) . . ?
C33A C32A H32B 120.0 . . ?
C31 C32A H32B 120.0 . . ?
C34 C33A C32A 120.0(2) . . ?
C34 C33A H33B 120.0 . . ?
C32A C33A H33B 120.0 . . ?
C33A C34 C35A 120.01(19) . . ?
C33 C34 C35 120.01(19) . . ?
C33 C34 H34 120.0 . . ?
C35 C34 H34 120.0 . . ?
C36 C35 C34 120.0(2) . . ?
C36 C35 H35A 120.0 . . ?
C34 C35 H35A 120.0 . . ?
C31 C36 C35 120.0(2) . . ?
C31 C36 H36A 120.0 . . ?
C35 C36 H36A 120.0 . . ?
C34 C35A C36A 120.0(2) . . ?
C34 C35A H35B 120.0 . . ?
C36A C35A H35B 120.0 . . ?
C31 C36A C35A 120.0(2) . . ?
C31 C36A H36B 120.0 . . ?
C35A C36A H36B 120.0 . . ?
C37 O13 Na2 123.1(9) . . ?
C37 N1 C39 116.7(3) . . ?
C37 N1 C38 116.7(3) . . ?
C39 N1 C38 126.6(3) . . ?
O13 C37 N1 120.8(4) . . ?
O13 C37 H37A 119.6 . . ?
N1 C37 H37A 119.6 . . ?
N1 C38 H38A 109.5 . . ?
N1 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
N1 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N1 C39 H39A 109.4 . . ?
N1 C39 H39B 109.6 . . ?
H39A C39 H39B 109.5 . . ?
N1 C39 H39C 109.4 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C37A O13A Cs1 107.4(9) . . ?
C37A O13A Cs1 116.5(6) . 5_566 ?
Cs1 O13A Cs1 90.3(5) . 5_566 ?
C37A N1A C38A 116.7(3) . . ?
C37A N1A C39A 116.7(3) . . ?
C38A N1A C39A 126.6(3) . . ?
O13A C37A N1A 120.8(4) . . ?
O13A C37A H37B 119.6 . . ?
N1A C37A H37B 119.6 . . ?
Cs1 C37A H37B 68.5 . . ?
Cs1 C37A H37B 125.6 5_566 . ?
N1A C38A H38D 109.5 . . ?
Cs1 C38A H38D 134.5 5_566 . ?
N1A C38A H38E 109.5 . . ?
H38D C38A H38E 109.5 . . ?
N1A C38A H38F 109.5 . . ?
Cs1 C38A H38F 99.2 5_566 . ?
H38D C38A H38F 109.5 . . ?
H38E C38A H38F 109.5 . . ?
N1A C39A H39D 109.5 . . ?
N1A C39A H39E 109.4 . . ?
H39D C39A H39E 109.5 . . ?
N1A C39A H39F 109.5 . . ?
H39D C39A H39F 109.5 . . ?
H39E C39A H39F 109.5 . . ?
C40 O14 Na1 128.1(6) . . ?
C40 N2 C42 116.8(3) . . ?
C40 N2 C41 116.7(2) . . ?
C42 N2 C41 126.5(3) . . ?
O14 C40 N2 120.7(4) . . ?
O14 C40 H40A 119.6 . . ?
N2 C40 H40A 119.6 . . ?
N2 C41 H41A 109.5 . . ?
N2 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
N2 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N2 C42 H42A 109.5 . . ?
N2 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
N2 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 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
O8 Si2 O1 Si1 -58.2(10) . . . . ?
O2 Si2 O1 Si1 64.9(9) . . . . ?
C7 Si2 O1 Si1 177.5(7) . . . . ?
O8 Si2 O1 Cs1 26.9(5) . . . . ?
O2 Si2 O1 Cs1 150.0(3) . . . . ?
C7 Si2 O1 Cs1 -97.38(17) . . . . ?
O6 Si1 O1 Si2 79.3(9) 2_556 . . . ?
O7 Si1 O1 Si2 -43.3(9) . . . . ?
O6 Si1 O1 Cs1 -1.2(4) 2_556 . . . ?
O7 Si1 O1 Cs1 -123.8(4) . . . . ?
O8 Si2 O2 Si3 -1.2(10) . . . . ?
O1 Si2 O2 Si3 -127.0(7) . . . . ?
O9 Si3 O2 Si2 28.3(9) . . . . ?
O3 Si3 O2 Si2 147.7(7) . . . . ?
C13 Si3 O2 Si2 -96.7(7) . . . . ?
O9 Si3 O3 Si4 -50.5(9) . . . . ?
O2 Si3 O3 Si4 -169.8(6) . . . . ?
C13 Si3 O3 Si4 72.2(7) . . . . ?
O9 Si3 O3 Na1 91.0(5) . . . . ?
O2 Si3 O3 Na1 -28.2(5) . . . . ?
C13 Si3 O3 Na1 -146.2(3) . . . . ?
O10 Si4 O3 Si3 18.4(9) . . . . ?
O4 Si4 O3 Si3 139.5(7) . . . . ?
C19 Si4 O3 Si3 -107.9(7) . . . . ?
O10 Si4 O3 Na1 -118.4(5) . . . . ?
O4 Si4 O3 Na1 2.7(6) . . . . ?
C19 Si4 O3 Na1 115.3(5) . . . . ?
O11 Si5 O4 Si4 38.2(8) . . . . ?
O5 Si5 O4 Si4 -82.8(8) . . . . ?
C25 Si5 O4 Si4 162.1(6) . . . . ?
O11 Si5 O4 Cs1 124.4(4) . . . 2_556 ?
O5 Si5 O4 Cs1 3.5(5) . . . 2_556 ?
C25 Si5 O4 Cs1 -111.6(3) . . . 2_556 ?
O10 Si4 O4 Si5 64.8(9) . . . . ?
O3 Si4 O4 Si5 -55.1(8) . . . . ?
C19 Si4 O4 Si5 -167.9(6) . . . . ?
O10 Si4 O4 Cs1 -24.2(5) . . . 2_556 ?
O3 Si4 O4 Cs1 -144.1(4) . . . 2_556 ?
C19 Si4 O4 Cs1 103.1(2) . . . 2_556 ?
O12 Si6 O5 Si5 -40.6(9) . . . . ?
O6 Si6 O5 Si5 -155.7(7) . . . . ?
C31 Si6 O5 Si5 83.8(7) . . . . ?
O12 Si6 O5 Cs1 98.8(5) . . . 2_556 ?
O6 Si6 O5 Cs1 -16.3(6) . . . 2_556 ?
C31 Si6 O5 Cs1 -136.8(2) . . . 2_556 ?
O11 Si5 O5 Si6 6.9(9) . . . . ?
O4 Si5 O5 Si6 129.6(8) . . . . ?
C25 Si5 O5 Si6 -119.1(7) . . . . ?
O11 Si5 O5 Cs1 -127.4(5) . . . 2_556 ?
O4 Si5 O5 Cs1 -4.7(6) . . . 2_556 ?
C25 Si5 O5 Cs1 106.6(4) . . . 2_556 ?
O12 Si6 O6 Si1 33.2(10) . . . 2_556 ?
O5 Si6 O6 Si1 150.0(8) . . . 2_556 ?
C31 Si6 O6 Si1 -89.4(8) . . . 2_556 ?
O12 Si6 O6 Cs1 -101.5(5) . . . 2_556 ?
O5 Si6 O6 Cs1 15.3(5) . . . 2_556 ?
C31 Si6 O6 Cs1 135.9(2) . . . 2_556 ?
O6 Si1 O7 Cu2 -17.5(9) 2_556 . . . ?
O1 Si1 O7 Cu2 103.7(7) . . . . ?
C1 Si1 O7 Cu2 -135.5(6) . . . . ?
O6 Si1 O7 Na1 -169.2(7) 2_556 . . . ?
O1 Si1 O7 Na1 -48.0(8) . . . . ?
C1 Si1 O7 Na1 72.8(8) . . . . ?
O11 Cu2 O7 Si1 -177.9(8) . . . . ?
O12 Cu2 O7 Si1 6.1(8) 2_556 . . . ?
O11 Cu2 O7 Na1 -19.5(5) . . . . ?
O12 Cu2 O7 Na1 164.5(5) 2_556 . . . ?
O1 Si2 O8 Cu1 95.0(9) . . . . ?
O2 Si2 O8 Cu1 -26.8(10) . . . . ?
C7 Si2 O8 Cu1 -145.6(7) . . . . ?
O1 Si2 O8 Na2 -38.2(8) . . . . ?
O2 Si2 O8 Na2 -160.0(6) . . . . ?
C7 Si2 O8 Na2 81.2(7) . . . . ?
O1 Si2 O8 Cs1 -35.8(6) . . . . ?
O2 Si2 O8 Cs1 -157.6(4) . . . . ?
C7 Si2 O8 Cs1 83.6(5) . . . . ?
O3 Si3 O9 Cu1 -155.8(7) . . . . ?
O2 Si3 O9 Cu1 -36.9(9) . . . . ?
C13 Si3 O9 Cu1 85.9(7) . . . . ?
O3 Si3 O9 Cu1 46.0(8) . . . 2_556 ?
O2 Si3 O9 Cu1 164.9(6) . . . 2_556 ?
C13 Si3 O9 Cu1 -72.2(7) . . . 2_556 ?
O3 Si4 O10 Cu1 23.7(9) . . . 2_556 ?
O4 Si4 O10 Cu1 -94.6(8) . . . 2_556 ?
C19 Si4 O10 Cu1 144.0(6) . . . 2_556 ?
O3 Si4 O10 Na2 151.9(7) . . . 2_556 ?
O4 Si4 O10 Na2 33.6(8) . . . 2_556 ?
C19 Si4 O10 Na2 -87.8(7) . . . 2_556 ?
O3 Si4 O10 Cs1 149.4(4) . . . 2_556 ?
O4 Si4 O10 Cs1 31.1(6) . . . 2_556 ?
C19 Si4 O10 Cs1 -90.3(4) . . . 2_556 ?
O4 Si5 O11 Cu2 -92.6(8) . . . . ?
O5 Si5 O11 Cu2 25.9(10) . . . . ?
C25 Si5 O11 Cu2 149.2(6) . . . . ?
O4 Si5 O11 Na1 41.2(8) . . . . ?
O5 Si5 O11 Na1 159.7(6) . . . . ?
C25 Si5 O11 Na1 -77.0(7) . . . . ?
O6 Si6 O12 Cu2 -47.4(8) . . . 2_556 ?
O5 Si6 O12 Cu2 -164.1(6) . . . 2_556 ?
C31 Si6 O12 Cu2 73.3(7) . . . 2_556 ?
Cs1 Si6 O12 Cu2 -108.1(6) 2_556 . . 2_556 ?
O6 Si6 O12 Cu2 166.8(6) . . . . ?
O5 Si6 O12 Cu2 50.1(8) . . . . ?
C31 Si6 O12 Cu2 -72.5(7) . . . . ?
O6 Si1 C1 C2 -91.6(6) 2_556 . . . ?
O7 Si1 C1 C2 29.6(5) . . . . ?
O1 Si1 C1 C2 153.0(5) . . . . ?
O6 Si1 C1 C6 88.4(6) 2_556 . . . ?
O7 Si1 C1 C6 -150.4(5) . . . . ?
O1 Si1 C1 C6 -27.0(5) . . . . ?
O8 Si2 C7 C12 60.6(5) . . . . ?
O1 Si2 C7 C12 -174.2(5) . . . . ?
O2 Si2 C7 C12 -60.4(5) . . . . ?
Na2 Si2 C7 C12 100.6(4) . . . . ?
Cs1 Si2 C7 C12 109.5(3) . . . . ?
O8 Si2 C7 C8 -119.4(5) . . . . ?
O1 Si2 C7 C8 5.8(5) . . . . ?
O2 Si2 C7 C8 119.6(5) . . . . ?
O9 Si3 C13 C18 -165.7(6) . . . . ?
O3 Si3 C13 C18 74.1(5) . . . . ?
O2 Si3 C13 C18 -43.2(5) . . . . ?
O9 Si3 C13 C18A 168.6(5) . . . . ?
O3 Si3 C13 C18A 48.4(4) . . . . ?
O2 Si3 C13 C18A -68.9(5) . . . . ?
O9 Si3 C13 C14A -11.4(5) . . . . ?
O3 Si3 C13 C14A -131.6(4) . . . . ?
O2 Si3 C13 C14A 111.1(5) . . . . ?
O9 Si3 C13 C14 14.3(6) . . . . ?
O3 Si3 C13 C14 -105.9(5) . . . . ?
O2 Si3 C13 C14 136.8(5) . . . . ?
O10 Si4 C19 C20 -34.1(5) . . . . ?
O3 Si4 C19 C20 88.1(5) . . . . ?
O4 Si4 C19 C20 -158.4(4) . . . . ?
O10 Si4 C19 C24 145.9(5) . . . . ?
O3 Si4 C19 C24 -91.9(5) . . . . ?
O4 Si4 C19 C24 21.6(4) . . . . ?
O11 Si5 C25 C30 -106.7(5) . . . . ?
O4 Si5 C25 C30 130.0(4) . . . . ?
O5 Si5 C25 C30 17.3(5) . . . . ?
O11 Si5 C25 C26 73.3(5) . . . . ?
O4 Si5 C25 C26 -50.0(4) . . . . ?
O5 Si5 C25 C26 -162.7(5) . . . . ?
O12 Si6 C31 C32 -176.0(5) . . . . ?
O6 Si6 C31 C32 -57.5(5) . . . . ?
O5 Si6 C31 C32 62.1(5) . . . . ?
O12 Si6 C31 C36A 63.9(5) . . . . ?
O6 Si6 C31 C36A -177.7(6) . . . . ?
O5 Si6 C31 C36A -58.0(5) . . . . ?
O12 Si6 C31 C36 4.0(5) . . . . ?
O6 Si6 C31 C36 122.5(5) . . . . ?
O5 Si6 C31 C36 -117.9(5) . . . . ?
O12 Si6 C31 C32A -116.1(5) . . . . ?
O6 Si6 C31 C32A 2.3(6) . . . . ?
O5 Si6 C31 C32A 122.0(5) . . . . ?
Na2 O13 C37 N1 144.3(9) . . . . ?
Cs1 O13A C37A N1A 166.9(7) . . . . ?
Cs1 O13A C37A N1A 67.5(10) 5_566 . . . ?
Na1 O14 C40 N2 173.3(6) . . . . ?

_refine_diff_density_max         0.586
_refine_diff_density_min         -0.585
_refine_diff_density_rms         0.090

_shelxl_version_number           2014/6


# start Validation Reply Form
_vrf_PLAT029_PAA91               
;
PROBLEM:  diffrn_measured_fraction_theta_full value Low ...   0.796 Note
RESPONSE: The insufficient data completeness is determined by use of the phi 
          scan mode only ("Belok" beamline limitation), even though two 
          different crystal orientations have been run.
          The intensities of high-angle reflections were inaccurately measured 
          due to the very low crystal quality. Therefore, they were excluded 
          from the refinement.                              
;

_vrf_PLAT911_PAA91               
;
PROBLEM:  Missing # FCF Refl Between THmin & STh/L = 0.600 ...   1966  Report
RESPONSE: The insufficient data completeness is determined by use of the phi 
          scan mode only ("Belok" beamline limitation), even though two 
          different crystal orientations have been run.
          The intensities of high-angle reflections were inaccurately measured 
          due to the very low crystal quality. Therefore, they were excluded 
          from the refinement.                              
;

_vrf_PLAT241_PAA91               
;
PROBLEM:  High 'MainMol' Ueq as Compared to Neighbors of Na1 ...   Check 
RESPONSE: Apparently, the corresponding atom is disordered, but it is impossible 
          to split and to refine these positions in the frame of the experiment 
          performed.
;

_vrf_PLAT601_PAA91               
;
PROBLEM:  Structure Contains Solvent Accessible VOIDS of ...   175 Ang3  
RESPONSE: This is the nature of the crystal structure. The maximum value of the 
          residual electron density is only 0.586 e/A3.   
;
####################################################################### 
# 
# 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_yaa185
_database_code_depnum_ccdc_archive 'CCDC 1517976'
_audit_update_record             
;
2017-07-10 deposited with the CCDC.
2017-09-19 downloaded from the CCDC.
;
_audit_creation_date             2017-06-07
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;

_vrf_PLAT029_yaa185              
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low .      0.954 Note 
RESPONSE: This problem is related to the disadvantages of strategy calculations
in APEX 2 suite. In this case APEX 2 failed to predict reliably the number of
runs which are necessary to achieve the required completeness.
;

_vrf_PLAT201_yaa185              
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) ....... 6 Report
RESPONSE: Due to strong disorder of cordinated DMF molecules and Ph groups some 
of atoms were refined in isotropic approximation.
;

_vrf_PLAT220_yaa185              
;
PROBLEM: Non-Solvent Resd 1 C Ueq(max)/Ueq(min) Range 7.5 Ratio
RESPONSE: This problem is related to DMF molecules. To decrease R-values 
and achieve stable refinement it was decied to use anisotropic approximation
for most of DMF molecules. Unfortunately some carbon atoms have rather high
Ueq and pronounce anisotropy of thermal ellipsoids.
;

_vrf_PLAT410_yaa185              
;
PROBLEM: Short Intra H...H Contact H17 .. H53 . 1.86 Ang. 
RESPONSE: The reason is the strong disorder of DMF molecules and Ph groups.
;

_vrf_PLAT411_yaa185              
;
PROBLEM: Short Intra H...H Contact H17 .. H53 . 1.86 Ang. 
RESPONSE: The reason is the strong disorder of DMF molecules and Ph groups.
;

_vrf_PLAT936_yaa185              
;
PROBLEM: The Embedded .res File Includes a DAMP Command . 500.0 Report 
RESPONSE: We had to use DAMP owing to a lot of disordered molecular fragments 
to decrease shift values in LS procedure
;


_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         '0.5(C180 H204 Cu8 K4 N12 Na4 O60 Si24)'
_chemical_formula_sum            'C90 H102 Cu4 K2 N6 Na2 O30 Si12'
_chemical_formula_weight         2463.19
_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 0.0181 0.0091 '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'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
K K 0.3868 1.0657 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   15.3886(3)
_cell_length_b                   27.7686(5)
_cell_length_c                   26.0338(5)
_cell_angle_alpha                90
_cell_angle_beta                 101.9620(10)
_cell_angle_gamma                90
_cell_volume                     10883.2(4)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9332
_cell_measurement_temperature    120
_cell_measurement_theta_max      67.33
_cell_measurement_theta_min      3.18
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.562
_exptl_absorpt_correction_T_max  0.7530
_exptl_absorpt_correction_T_min  0.5357
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.1491 before and 0.0541 after correction. The Ratio of minimum to maximum transmission is 0.7114. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.503
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             5072
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.36
_exptl_crystal_size_mid          0.28
_exptl_crystal_size_min          0.15
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0346
_diffrn_reflns_av_unetI/netI     0.0222
_diffrn_reflns_Laue_measured_fraction_full 0.954
_diffrn_reflns_Laue_measured_fraction_max 0.954
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_h_min       -18
_diffrn_reflns_limit_k_max       33
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       28
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            69006
_diffrn_reflns_point_group_measured_fraction_full 0.954
_diffrn_reflns_point_group_measured_fraction_max 0.954
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         67.705
_diffrn_reflns_theta_min         3.339
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.954
_diffrn_measured_fraction_theta_max 0.954
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8765
_reflns_number_total             9401
_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       'SAINT v8.27A (Bruker, 2012)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_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    ?
_refine_diff_density_max         1.617
_refine_diff_density_min         -1.011
_refine_diff_density_rms         0.125
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     679
_refine_ls_number_reflns         9401
_refine_ls_number_restraints     22
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0671
_refine_ls_restrained_S_all      1.043
_refine_ls_shift/su_max          0.004
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1166P)²+91.5120P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2004
_refine_ls_wR_factor_ref         0.2050
_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
 N3-C8 = N3-C9
 1.48 with sigma of 0.005
 N3-C7
 1.34 with sigma of 0.005
 O14-C7
 1.22 with sigma of 0.005
 O16-C64
 1.22 with sigma of 0.005
 N4-C66
 1.49 with sigma of 0.005
 N4-C65
 1.48 with sigma of 0.005
 N4-C64
 1.37 with sigma of 0.005
 O16-N4
 2.301 with sigma of 0.01
 C65-C66
 2.5 with sigma of 0.01
 C8-C9
 2.5 with sigma of 0.01
 C8-C7
 2.4 with sigma of 0.01
 C9-O14
 2.701 with sigma of 0.01
3. Restrained planarity
 O14, C7, N3, C8, C9
 with sigma of 0.05
 O16, C64, N4, C66, C65
 with sigma of 0.05
4. Uiso/Uaniso restraints and constraints
C61 \\sim C55: within 1.7A with sigma of 0.02 and sigma for terminal atoms of
0.04
C63 \\sim C57: within 1.7A with sigma of 0.02 and sigma for terminal atoms of
0.04
C52 \\sim C58: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
C53 \\sim C59: within 1.7A with sigma of 0.02 and sigma for terminal atoms of
0.04
C59 \\sim C53: within 2A with sigma of 0.04 and sigma for terminal atoms of 0.08
C55 \\sim C61: within 1.7A with sigma of 0.02 and sigma for terminal atoms of
0.04
C54 \\sim C60: within 1.7A with sigma of 0.02 and sigma for terminal atoms of
0.04
C62 \\sim C56: within 1.7A with sigma of 0.02 and sigma for terminal atoms of
0.04
5. Others
 Fixed Sof: O14(0.5) O16(0.5) N3(0.5) N4(0.5) C7(0.5) H7(0.5) C8(0.5) H8A(0.5)
 H8B(0.5) H8C(0.5) C9(0.5) H9A(0.5) H9B(0.5) H9C(0.5) C28(0.5) C33(0.5)
 H33(0.5) C32(0.5) H32(0.5) C31(0.5) H31(0.5) C30(0.5) H30(0.5) C29(0.5)
 H29(0.5) C37(0.5) H37(0.5) C38(0.5) H38(0.5) C39(0.5) H39(0.5) C34(0.5)
 C35(0.5) H35(0.5) C36(0.5) H36(0.5) C44(0.5) H44(0.5) C43(0.5) H43(0.5)
 C42(0.5) H42(0.5) C41(0.5) H41(0.5) C40(0.5) C45(0.5) H45(0.5) C49(0.5)
 H49(0.5) C50(0.5) H50(0.5) C51(0.5) H51(0.5) C46(0.5) C47(0.5) H47(0.5)
 C48(0.5) H48(0.5) C56(0.25) H56(0.25) C55(0.25) H55(0.25) C54(0.25) H54(0.25)
 C53(0.25) H53(0.25) C52(0.25) C57(0.25) H57(0.25) C59(0.75) H59(0.75)
 C58(0.75) C63(0.75) H63(0.75) C62(0.75) H62(0.75) C61(0.75) H61(0.75)
 C60(0.75) H60(0.75) C64(0.5) H64(0.5) C65(0.5) H65A(0.5) H65B(0.5) H65C(0.5)
 C66(0.5) H66A(0.5) H66B(0.5) H66C(0.5)
 Fixed Uiso: O14(0.15849) O16(0.11315) N3(0.1608) N4(0.12435) C7(0.12287)
 C8(0.14208) C9(0.14794) C54(0.11863) C62(0.11032) C64(0.10793) C65(0.11768)
 C66(0.11893)
6.a Aromatic/amide H refined with riding coordinates:
 C1(H1), C4(H4), C7(H7), C11(H11), C12(H12), C13(H13), C14(H14), C15(H15),
 C17(H17), C18(H18), C19(H19), C20(H20), C21(H21), C23(H23), C24(H24), C25(H25),
  C26(H26), C27(H27), C33(H33), C32(H32), C31(H31), C30(H30), C29(H29),
 C37(H37), C38(H38), C39(H39), C35(H35), C36(H36), C44(H44), C43(H43), C42(H42),
  C41(H41), C45(H45), C49(H49), C50(H50), C51(H51), C47(H47), C48(H48),
 C56(H56), C55(H55), C54(H54), C53(H53), C57(H57), C59(H59), C63(H63), C62(H62),
  C61(H61), C60(H60), C64(H64)
6.b Fitted hexagon refined as free rotating group:
 C28(C33,C32,C31,C30,C29), C37(C38,C39,C34,C35,C36), C44(C43,C42,C41,C40,C45),
 C49(C50,C51,C46,C47,C48), C56(C55,C54,C53,C52,C57), C59(C58,C63,C62,C61,C60)
6.c Idealised Me refined as rotating group:
 C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C5(H5A,H5B,H5C), C6(H6A,H6B,H6C), C8(H8A,
 H8B,H8C), C9(H9A,H9B,H9C), C65(H65A,H65B,H65C), C66(H66A,H66B,H66C)
;
_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
Cu1 Cu 1.02075(3) -0.00597(2) 0.30981(2) 0.02485(12) Uani 1 1 d . . . . .
Cu2 Cu 0.90135(3) 0.11824(2) 0.24796(2) 0.02746(13) Uani 1 1 d . . . . .
K1 K 1.05545(5) 0.03770(3) 0.44230(3) 0.02917(18) Uani 1 1 d . . . . .
Si1 Si 1.22743(6) 0.00679(4) 0.36233(4) 0.0269(2) Uani 1 1 d . . . . .
Si2 Si 0.84915(7) 0.10891(4) 0.36114(4) 0.0282(2) Uani 1 1 d . . . . .
Si3 Si 0.84712(7) 0.00081(4) 0.35972(4) 0.0274(2) Uani 1 1 d . . . . .
Si4 Si 1.18102(6) -0.02202(4) 0.25282(4) 0.0257(2) Uani 1 1 d . . . . .
Si5 Si 0.78290(7) 0.11512(4) 0.13081(4) 0.0289(2) Uani 1 1 d . . . . .
Si6 Si 1.02979(7) 0.14026(4) 0.35719(4) 0.0280(2) Uani 1 1 d . . . . .
Na1 Na 0.70163(17) 0.09322(13) 0.24029(9) 0.0912(9) Uani 1 1 d . . . . .
O1 O 1.24492(17) 0.00551(10) 0.30167(10) 0.0336(6) Uani 1 1 d . . . . .
O2 O 1.21321(17) -0.00562(10) 0.20006(10) 0.0315(6) Uani 1 1 d . . . . .
O3 O 1.07966(18) -0.00693(11) 0.25012(10) 0.0354(7) Uani 1 1 d . . . . .
O4 O 1.12770(17) -0.00764(9) 0.36265(10) 0.0301(6) Uani 1 1 d . . . . .
O5 O 0.94910(17) -0.00820(10) 0.36083(10) 0.0306(6) Uani 1 1 d . . . . .
O6 O 1.0433(2) -0.05388(10) 0.48434(11) 0.0374(7) Uani 1 1 d . . . . .
O7 O 0.95522(17) 0.11910(9) 0.38699(10) 0.0290(6) Uani 1 1 d . . . . .
O8 O 0.82776(18) 0.05498(10) 0.37969(10) 0.0326(6) Uani 1 1 d . . . . .
O9 O 0.82965(18) 0.11580(9) 0.29949(10) 0.0311(6) Uani 1 1 d . . . . .
O10 O 1.01393(18) 0.11884(11) 0.29850(10) 0.0351(7) Uani 1 1 d . . . . .
O11 O 0.80054(18) 0.12446(10) 0.19230(10) 0.0344(6) Uani 1 1 d . . . . .
O12 O 0.87514(17) 0.12204(9) 0.10831(10) 0.0300(6) Uani 1 1 d . . . . .
O13 O 0.74658(18) 0.06090(10) 0.11507(10) 0.0326(6) Uani 1 1 d . . . . .
O14 O 0.6220(5) 0.1677(2) 0.2340(4) 0.158 Uiso 0.5 1 d D . P A 2
O15 O 0.5737(3) 0.0647(2) 0.2009(3) 0.111(2) Uani 1 1 d . . . . .
O16 O 0.6496(6) 0.1902(2) 0.2347(3) 0.113 Uiso 0.5 1 d D . P A 1
N1 N 1.0343(4) -0.12494(15) 0.44068(17) 0.0618(12) Uani 1 1 d . . . . .
N2 N 0.4659(4) 0.0121(2) 0.1660(3) 0.094(2) Uani 1 1 d . . . . .
N3 N 0.6234(3) 0.23789(19) 0.1930(3) 0.161 Uiso 0.5 1 d D . P A 2
N4 N 0.7455(3) 0.2460(2) 0.2110(2) 0.124 Uiso 0.5 1 d D . P A 1
C1 C 1.0519(3) -0.07832(16) 0.44653(18) 0.0454(11) Uani 1 1 d . . . . .
H1 H 1.0729 -0.0625 0.4191 0.054 Uiso 1 1 calc R . . . .
C2 C 0.9999(6) -0.1512(2) 0.4805(3) 0.096(2) Uani 1 1 d . . . . .
H2A H 1.0130 -0.1333 0.5136 0.144 Uiso 1 1 calc GR . . . .
H2B H 1.0279 -0.1830 0.4856 0.144 Uiso 1 1 calc GR . . . .
H2C H 0.9354 -0.1551 0.4690 0.144 Uiso 1 1 calc GR . . . .
C3 C 1.0411(7) -0.1498(3) 0.3924(3) 0.113(3) Uani 1 1 d . . . . .
H3A H 0.9846 -0.1471 0.3670 0.170 Uiso 1 1 calc GR . . . .
H3B H 1.0546 -0.1839 0.4000 0.170 Uiso 1 1 calc GR . . . .
H3C H 1.0885 -0.1353 0.3777 0.170 Uiso 1 1 calc GR . . . .
C4 C 0.5452(4) 0.0238(3) 0.1943(4) 0.106(3) Uani 1 1 d . . . . .
H4 H 0.5824 -0.0016 0.2104 0.128 Uiso 1 1 calc R . . . .
C5 C 0.4056(5) 0.0496(4) 0.1405(5) 0.150(5) Uani 1 1 d . . . . .
H5A H 0.3468 0.0448 0.1486 0.225 Uiso 1 1 calc GR . . . .
H5B H 0.4008 0.0478 0.1024 0.225 Uiso 1 1 calc GR . . . .
H5C H 0.4286 0.0812 0.1532 0.225 Uiso 1 1 calc GR . . . .
C6 C 0.4374(6) -0.0380(3) 0.1618(5) 0.121(4) Uani 1 1 d . . . . .
H6A H 0.4853 -0.0585 0.1807 0.182 Uiso 1 1 calc GR . . . .
H6B H 0.4229 -0.0474 0.1247 0.182 Uiso 1 1 calc GR . . . .
H6C H 0.3847 -0.0417 0.1771 0.182 Uiso 1 1 calc GR . . . .
C7 C 0.6642(5) 0.19860(17) 0.2158(3) 0.123 Uiso 0.5 1 d D . P A 2
H7 H 0.7262 0.1945 0.2180 0.147 Uiso 0.5 1 calc R . P A 2
C8 C 0.6710(5) 0.2736(2) 0.1680(3) 0.142 Uiso 0.5 1 d D . P A 2
H8A H 0.6982 0.2976 0.1941 0.213 Uiso 0.5 1 calc GR . P A 2
H8B H 0.6293 0.2897 0.1396 0.213 Uiso 0.5 1 calc GR . P A 2
H8C H 0.7175 0.2576 0.1536 0.213 Uiso 0.5 1 calc GR . P A 2
C9 C 0.5286(3) 0.2457(4) 0.1918(5) 0.148 Uiso 0.5 1 d D . P A 2
H9A H 0.5024 0.2161 0.2022 0.222 Uiso 0.5 1 calc GR . P A 2
H9B H 0.4983 0.2546 0.1561 0.222 Uiso 0.5 1 calc GR . P A 2
H9C H 0.5218 0.2717 0.2161 0.222 Uiso 0.5 1 calc GR . P A 2
C10 C 0.8005(2) -0.04141(15) 0.40257(15) 0.0319(9) Uani 1 1 d . . . . .
C11 C 0.7751(3) -0.02630(18) 0.44878(16) 0.0407(10) Uani 1 1 d . . . . .
H11 H 0.7839 0.0063 0.4595 0.049 Uiso 1 1 calc R . . . .
C12 C 0.7374(3) -0.0581(2) 0.47909(18) 0.0517(13) Uani 1 1 d . . . . .
H12 H 0.7203 -0.0470 0.5101 0.062 Uiso 1 1 calc R . . . .
C13 C 0.7247(4) -0.1056(2) 0.4644(2) 0.0604(14) Uani 1 1 d . . . . .
H13 H 0.6993 -0.1274 0.4852 0.072 Uiso 1 1 calc R . . . .
C14 C 0.7491(5) -0.1211(2) 0.4194(3) 0.0711(17) Uani 1 1 d . . . . .
H14 H 0.7397 -0.1538 0.4089 0.085 Uiso 1 1 calc R . . . .
C15 C 0.7875(3) -0.08962(17) 0.3891(2) 0.0510(12) Uani 1 1 d . . . . .
H15 H 0.8053 -0.1013 0.3586 0.061 Uiso 1 1 calc R . . . .
C16 C 1.3125(3) -0.03298(16) 0.40287(16) 0.0380(10) Uani 1 1 d . . . . .
C17 C 1.2998(5) -0.0835(2) 0.4010(3) 0.078(2) Uani 1 1 d . . . . .
H17 H 1.2453 -0.0968 0.3826 0.094 Uiso 1 1 calc R . . . .
C18 C 1.3687(6) -0.1137(3) 0.4266(4) 0.110(3) Uani 1 1 d . . . . .
H18 H 1.3617 -0.1477 0.4246 0.132 Uiso 1 1 calc R . . . .
C19 C 1.4479(5) -0.0934(3) 0.4552(3) 0.102(3) Uani 1 1 d . . . . .
H19 H 1.4915 -0.1132 0.4763 0.122 Uiso 1 1 calc R . . . .
C20 C 1.4610(5) -0.0470(3) 0.4523(3) 0.108(3) Uani 1 1 d . . . . .
H20 H 1.5172 -0.0339 0.4681 0.130 Uiso 1 1 calc R . . . .
C21 C 1.3941(4) -0.0165(2) 0.4267(3) 0.080(2) Uani 1 1 d . . . . .
H21 H 1.4060 0.0171 0.4257 0.096 Uiso 1 1 calc R . . . .
C22 C 0.6961(3) 0.15583(15) 0.09349(15) 0.0379(10) Uani 1 1 d . . . . .
C23 C 0.6067(3) 0.1451(2) 0.0913(3) 0.0644(16) Uani 1 1 d . . . . .
H23 H 0.5915 0.1169 0.1082 0.077 Uiso 1 1 calc R . . . .
C24 C 0.5407(4) 0.1745(2) 0.0653(3) 0.086(2) Uani 1 1 d . . . . .
H24 H 0.4803 0.1670 0.0649 0.103 Uiso 1 1 calc R . . . .
C25 C 0.5616(4) 0.2147(2) 0.0397(3) 0.080(2) Uani 1 1 d . . . . .
H25 H 0.5154 0.2346 0.0210 0.096 Uiso 1 1 calc R . . . .
C26 C 0.6475(5) 0.2265(2) 0.0410(2) 0.076(2) Uani 1 1 d . . . . .
H26 H 0.6614 0.2549 0.0240 0.092 Uiso 1 1 calc R . . . .
C27 C 0.7165(4) 0.19643(18) 0.0677(2) 0.0563(14) Uani 1 1 d . . . . .
H27 H 0.7767 0.2041 0.0680 0.068 Uiso 1 1 calc R . . . .
C28 C 0.7904(4) 0.1555(2) 0.3929(2) 0.035(2) Uani 0.5 1 d . . P B 1
C33 C 0.7862(5) 0.2030(2) 0.3759(3) 0.068(3) Uani 0.5 1 d G . P B 1
H33 H 0.8132 0.2121 0.3477 0.081 Uiso 0.5 1 calc R . P B 1
C32 C 0.7426(6) 0.2373(2) 0.4002(4) 0.081(4) Uani 0.5 1 d G . P B 1
H32 H 0.7398 0.2698 0.3886 0.097 Uiso 0.5 1 calc R . P B 1
C31 C 0.7032(6) 0.2240(3) 0.4416(3) 0.078(4) Uani 0.5 1 d G . P B 1
H31 H 0.6734 0.2474 0.4582 0.093 Uiso 0.5 1 calc R . P B 1
C30 C 0.7074(5) 0.1764(3) 0.4586(3) 0.073(4) Uani 0.5 1 d G . P B 1
H30 H 0.6805 0.1673 0.4868 0.087 Uiso 0.5 1 calc R . P B 1
C29 C 0.7510(5) 0.1422(2) 0.4342(2) 0.056(3) Uani 0.5 1 d G . P B 1
H29 H 0.7539 0.1097 0.4459 0.067 Uiso 0.5 1 calc R . P B 1
C37 C 0.6938(3) 0.21227(19) 0.4518(2) 0.071(4) Uani 0.5 1 d . . P B 2
H37 H 0.6650 0.2344 0.4706 0.085 Uiso 0.5 1 calc R . P B 2
C38 C 0.6910(4) 0.21936(19) 0.3986(2) 0.069(3) Uani 0.5 1 d G . P B 2
H38 H 0.6603 0.2463 0.3811 0.083 Uiso 0.5 1 calc R . P B 2
C39 C 0.7332(4) 0.1870(2) 0.3711(2) 0.058(3) Uani 0.5 1 d G . P B 2
H39 H 0.7313 0.1919 0.3348 0.070 Uiso 0.5 1 calc R . P B 2
C34 C 0.7781(4) 0.1476(2) 0.3968(2) 0.028(2) Uani 0.5 1 d G . P B 2
C35 C 0.7809(4) 0.1405(2) 0.4500(2) 0.058(3) Uani 0.5 1 d G . P B 2
H35 H 0.8116 0.1136 0.4675 0.069 Uiso 0.5 1 calc R . P B 2
C36 C 0.7387(4) 0.1728(2) 0.4775(2) 0.071(4) Uani 0.5 1 d G . P B 2
H36 H 0.7406 0.1680 0.5138 0.085 Uiso 0.5 1 calc R . P B 2
C44 C 1.0242(5) 0.28103(18) 0.3022(2) 0.139(9) Uani 0.5 1 d . . P C 2
H44 H 1.0199 0.2969 0.2694 0.167 Uiso 0.5 1 calc R . P C 2
C43 C 1.0324(5) 0.30777(17) 0.3481(2) 0.087(5) Uani 0.5 1 d G . P C 2
H43 H 1.0337 0.3419 0.3467 0.104 Uiso 0.5 1 calc R . P C 2
C42 C 1.0387(6) 0.2845(2) 0.3960(2) 0.070(4) Uani 0.5 1 d G . P C 2
H42 H 1.0443 0.3028 0.4273 0.084 Uiso 0.5 1 calc R . P C 2
C41 C 1.0367(5) 0.2345(2) 0.3980(2) 0.052(3) Uani 0.5 1 d G . P C 2
H41 H 1.0410 0.2186 0.4307 0.062 Uiso 0.5 1 calc R . P C 2
C40 C 1.0285(5) 0.20777(17) 0.3521(2) 0.037(2) Uani 0.5 1 d G . P C 2
C45 C 1.0222(5) 0.23103(18) 0.3042(2) 0.084(5) Uani 0.5 1 d G . P C 2
H45 H 1.0166 0.2128 0.2728 0.101 Uiso 0.5 1 calc R . P C 2
C49 C 1.0302(4) 0.30770(15) 0.3708(2) 0.071(4) Uani 0.5 1 d . . P C 1
H49 H 1.0318 0.3418 0.3737 0.085 Uiso 0.5 1 calc R . P C 1
C50 C 1.0840(4) 0.28422(19) 0.3420(3) 0.081(4) Uani 0.5 1 d G . P C 1
H50 H 1.1225 0.3023 0.3252 0.097 Uiso 0.5 1 calc R . P C 1
C51 C 1.0816(5) 0.23431(19) 0.3379(3) 0.060(3) Uani 0.5 1 d G . P C 1
H51 H 1.1184 0.2183 0.3182 0.072 Uiso 0.5 1 calc R . P C 1
C46 C 1.0253(4) 0.20788(15) 0.3625(3) 0.036(2) Uani 0.5 1 d G . P C 1
C47 C 0.9714(4) 0.23136(19) 0.3913(3) 0.052(3) Uani 0.5 1 d G . P C 1
H47 H 0.9329 0.2133 0.4082 0.062 Uiso 0.5 1 calc R . P C 1
C48 C 0.9738(4) 0.28127(19) 0.3955(3) 0.077(4) Uani 0.5 1 d G . P C 1
H48 H 0.9370 0.2973 0.4152 0.093 Uiso 0.5 1 calc R . P C 1
C56 C 1.0975(7) -0.1640(3) 0.2519(4) 0.067(6) Uiso 0.25 1 d . U P D 1
H56 H 1.0484 -0.1825 0.2341 0.080 Uiso 0.25 1 calc R . P D 1
C55 C 1.1622(9) -0.1853(4) 0.2904(5) 0.109(9) Uiso 0.25 1 d G U P D 1
H55 H 1.1573 -0.2183 0.2990 0.131 Uiso 0.25 1 calc R . P D 1
C54 C 1.2340(9) -0.1582(5) 0.3164(6) 0.119 Uiso 0.25 1 d G U P D 1
H54 H 1.2782 -0.1728 0.3427 0.142 Uiso 0.25 1 calc R . P D 1
C53 C 1.2411(8) -0.1099(5) 0.3038(5) 0.073(6) Uiso 0.25 1 d G U P D 1
H53 H 1.2902 -0.0915 0.3216 0.087 Uiso 0.25 1 calc R . P D 1
C52 C 1.1764(8) -0.0887(3) 0.2653(5) 0.020(3) Uiso 0.25 1 d G U P D 1
C57 C 1.1046(7) -0.1157(3) 0.2393(4) 0.046(4) Uiso 0.25 1 d G U P D 1
H57 H 1.0604 -0.1012 0.2129 0.056 Uiso 0.25 1 calc R . P D 1
C59 C 1.2952(3) -0.10203(15) 0.26681(17) 0.067(2) Uiso 0.75 1 d . U P D 2
H59 H 1.3387 -0.0797 0.2607 0.080 Uiso 0.75 1 calc R . P D 2
C58 C 1.2075(3) -0.08744(15) 0.26218(19) 0.0447(14) Uiso 0.75 1 d G U P D 2
C63 C 1.1438(3) -0.1202(2) 0.2711(2) 0.070(2) Uiso 0.75 1 d G U P D 2
H63 H 1.0839 -0.1102 0.2679 0.084 Uiso 0.75 1 calc R . P D 2
C62 C 1.1678(4) -0.16747(19) 0.2846(3) 0.110 Uiso 0.75 1 d G U P D 2
H62 H 1.1243 -0.1898 0.2906 0.132 Uiso 0.75 1 calc R . P D 2
C61 C 1.2555(4) -0.18205(15) 0.2892(3) 0.105(3) Uiso 0.75 1 d G U P D 2
H61 H 1.2720 -0.2144 0.2984 0.126 Uiso 0.75 1 calc R . P D 2
C60 C 1.3192(3) -0.14934(17) 0.2803(2) 0.095(3) Uiso 0.75 1 d G U P D 2
H60 H 1.3791 -0.1593 0.2835 0.114 Uiso 0.75 1 calc R . P D 2
C64 C 0.6670(4) 0.2217(2) 0.2057(3) 0.108 Uiso 0.5 1 d D . P A 1
H64 H 0.6214 0.2301 0.1766 0.130 Uiso 0.5 1 calc R . P A 1
C65 C 0.8226(5) 0.2376(5) 0.2546(3) 0.118 Uiso 0.5 1 d D . P A 1
H65A H 0.8175 0.2580 0.2845 0.177 Uiso 0.5 1 calc GR . P A 1
H65B H 0.8775 0.2455 0.2429 0.177 Uiso 0.5 1 calc GR . P A 1
H65C H 0.8239 0.2037 0.2651 0.177 Uiso 0.5 1 calc GR . P A 1
C66 C 0.7569(9) 0.2845(3) 0.1731(3) 0.119 Uiso 0.5 1 d D . P A 1
H66A H 0.7886 0.2714 0.1473 0.178 Uiso 0.5 1 calc GR . P A 1
H66B H 0.7911 0.3111 0.1921 0.178 Uiso 0.5 1 calc GR . P A 1
H66C H 0.6984 0.2963 0.1552 0.178 Uiso 0.5 1 calc GR . P A 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
Cu1 Cu1 3.0464(10) 2_755 ?
Cu1 K1 3.5901(9) . ?
Cu1 O3 1.955(3) . ?
Cu1 O3 1.955(3) 2_755 ?
Cu1 O4 1.915(2) . ?
Cu1 O5 1.895(3) . ?
Cu2 Cu2 3.0161(11) 2_755 ?
Cu2 Na1 3.117(3) . ?
Cu2 O9 1.907(3) . ?
Cu2 O10 1.954(3) 2_755 ?
Cu2 O10 1.946(3) . ?
Cu2 O11 1.899(3) . ?
K1 Si1 3.7894(13) . ?
K1 Si3 3.6182(12) . ?
K1 Si6 3.5795(12) . ?
K1 O4 2.842(3) . ?
K1 O5 2.713(3) . ?
K1 O6 2.713(3) 5_756 ?
K1 O6 2.790(3) . ?
K1 O7 2.939(3) . ?
K1 O12 2.991(3) 2_755 ?
K1 C11 3.446(4) 5_756 ?
K1 C12 3.459(5) 5_756 ?
Si1 O1 1.656(3) . ?
Si1 O4 1.588(3) . ?
Si1 O13 1.633(3) 2_755 ?
Si1 C16 1.864(4) . ?
Si2 Na1 3.505(2) . ?
Si2 O7 1.656(3) . ?
Si2 O8 1.628(3) . ?
Si2 O9 1.582(3) . ?
Si2 C28 1.866(5) . ?
Si2 C34 1.905(5) . ?
Si3 O2 1.648(3) 2_755 ?
Si3 O5 1.584(3) . ?
Si3 O8 1.639(3) . ?
Si3 C10 1.862(4) . ?
Si4 O1 1.628(3) . ?
Si4 O2 1.619(3) . ?
Si4 O3 1.603(3) . ?
Si4 C52 1.883(10) . ?
Si4 C58 1.867(4) . ?
Si5 Na1 3.396(3) . ?
Si5 O11 1.589(3) . ?
Si5 O12 1.655(3) . ?
Si5 O13 1.628(3) . ?
Si5 C22 1.863(4) . ?
Si6 O7 1.623(3) . ?
Si6 O10 1.610(3) . ?
Si6 O12 1.630(3) 2_755 ?
Si6 C40 1.879(5) . ?
Si6 C46 1.885(4) . ?
Na1 O1 2.859(5) 2_755 ?
Na1 O9 2.322(3) . ?
Na1 O11 2.328(4) . ?
Na1 O14 2.392(8) . ?
Na1 O15 2.171(6) . ?
Na1 O16 2.804(8) . ?
O1 Na1 2.859(5) 2_755 ?
O2 Si3 1.648(3) 2_755 ?
O3 Cu1 1.955(3) 2_755 ?
O6 K1 2.713(3) 5_756 ?
O6 C1 1.225(5) . ?
O10 Cu2 1.954(3) 2_755 ?
O12 K1 2.991(3) 2_755 ?
O12 Si6 1.630(3) 2_755 ?
O13 Si1 1.633(3) 2_755 ?
O14 C7 1.230(5) . ?
O15 C4 1.219(9) . ?
O16 C64 1.221(5) . ?
N1 C1 1.325(6) . ?
N1 C2 1.455(8) . ?
N1 C3 1.457(8) . ?
N2 C4 1.327(9) . ?
N2 C5 1.460(11) . ?
N2 C6 1.456(11) . ?
N3 C7 1.336(4) . ?
N3 C8 1.464(4) . ?
N3 C9 1.469(4) . ?
N4 C64 1.365(4) . ?
N4 C65 1.480(5) . ?
N4 C66 1.489(5) . ?
C10 C11 1.404(6) . ?
C10 C15 1.388(6) . ?
C11 K1 3.446(4) 5_756 ?
C11 C12 1.389(7) . ?
C12 K1 3.459(5) 5_756 ?
C12 C13 1.375(8) . ?
C13 C14 1.371(9) . ?
C14 C15 1.389(7) . ?
C16 C17 1.415(8) . ?
C16 C21 1.360(7) . ?
C17 C18 1.407(10) . ?
C18 C19 1.408(12) . ?
C19 C20 1.309(11) . ?
C20 C21 1.393(9) . ?
C22 C23 1.397(7) . ?
C22 C27 1.381(7) . ?
C23 C24 1.369(8) . ?
C24 C25 1.373(10) . ?
C25 C26 1.356(10) . ?
C26 C27 1.416(8) . ?
C28 C33 1.3900 . ?
C28 C29 1.3900 . ?
C33 C32 1.3900 . ?
C32 C31 1.3900 . ?
C31 C30 1.3900 . ?
C30 C29 1.3900 . ?
C37 C38 1.3900 . ?
C37 C36 1.3900 . ?
C38 C39 1.3900 . ?
C39 C34 1.3900 . ?
C34 C35 1.3900 . ?
C35 C36 1.3900 . ?
C44 C43 1.3900 . ?
C44 C45 1.3900 . ?
C43 C42 1.3900 . ?
C42 C41 1.3900 . ?
C41 C40 1.3900 . ?
C40 C45 1.3900 . ?
C49 C50 1.3900 . ?
C49 C48 1.3900 . ?
C50 C51 1.3900 . ?
C51 C46 1.3900 . ?
C46 C47 1.3900 . ?
C47 C48 1.3900 . ?
C56 C55 1.3900 . ?
C56 C57 1.3900 . ?
C55 C54 1.3900 . ?
C54 C53 1.3900 . ?
C53 C52 1.3900 . ?
C52 C57 1.3900 . ?
C59 C58 1.3900 . ?
C59 C60 1.3900 . ?
C58 C63 1.3900 . ?
C63 C62 1.3900 . ?
C62 C61 1.3900 . ?
C61 C60 1.3900 . ?

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
Cu1 Cu1 K1 160.049(15) 2_755 . ?
O3 Cu1 Cu1 38.81(8) 2_755 2_755 ?
O3 Cu1 Cu1 38.82(8) . 2_755 ?
O3 Cu1 K1 134.97(9) 2_755 . ?
O3 Cu1 K1 140.10(8) . . ?
O3 Cu1 O3 77.62(12) . 2_755 ?
O4 Cu1 Cu1 134.54(9) . 2_755 ?
O4 Cu1 K1 51.92(8) . . ?
O4 Cu1 O3 173.02(12) . 2_755 ?
O4 Cu1 O3 95.72(11) . . ?
O5 Cu1 Cu1 133.43(8) . 2_755 ?
O5 Cu1 K1 47.92(8) . . ?
O5 Cu1 O3 171.83(11) . . ?
O5 Cu1 O3 94.62(11) . 2_755 ?
O5 Cu1 O4 91.94(11) . . ?
Cu2 Cu2 Na1 167.01(7) 2_755 . ?
O9 Cu2 Cu2 134.46(8) . 2_755 ?
O9 Cu2 Na1 47.96(9) . . ?
O9 Cu2 O10 173.56(11) . 2_755 ?
O9 Cu2 O10 95.08(11) . . ?
O10 Cu2 Cu2 39.43(8) . 2_755 ?
O10 Cu2 Cu2 39.25(8) 2_755 2_755 ?
O10 Cu2 Na1 137.56(9) 2_755 . ?
O10 Cu2 Na1 140.63(10) . . ?
O10 Cu2 O10 78.68(12) . 2_755 ?
O11 Cu2 Cu2 133.17(9) . 2_755 ?
O11 Cu2 Na1 48.12(10) . . ?
O11 Cu2 O9 92.28(12) . . ?
O11 Cu2 O10 170.84(13) . . ?
O11 Cu2 O10 94.08(12) . 2_755 ?
Cu1 K1 Si1 51.49(2) . . ?
Cu1 K1 Si3 52.88(2) . . ?
Si3 K1 Si1 104.07(3) . . ?
Si6 K1 Cu1 72.46(2) . . ?
Si6 K1 Si1 80.80(3) . . ?
Si6 K1 Si3 83.51(3) . . ?
O4 K1 Cu1 32.03(5) . . ?
O4 K1 Si1 22.39(5) . . ?
O4 K1 Si3 82.73(6) . . ?
O4 K1 Si6 84.86(6) . . ?
O4 K1 O7 103.19(7) . . ?
O4 K1 O12 78.23(8) . 2_755 ?
O4 K1 C11 102.47(9) . 5_756 ?
O4 K1 C12 93.00(10) . 5_756 ?
O5 K1 Cu1 31.22(6) . . ?
O5 K1 Si1 80.85(6) . . ?
O5 K1 Si3 23.94(6) . . ?
O5 K1 Si6 85.33(6) . . ?
O5 K1 O4 59.03(8) . . ?
O5 K1 O6 78.45(8) . . ?
O5 K1 O7 78.94(8) . . ?
O5 K1 O12 103.66(8) . 2_755 ?
O5 K1 C11 146.20(11) . 5_756 ?
O5 K1 C12 150.68(11) . 5_756 ?
O6 K1 Cu1 93.46(6) . . ?
O6 K1 Cu1 137.63(7) 5_756 . ?
O6 K1 Si1 168.83(7) 5_756 . ?
O6 K1 Si1 96.91(7) . . ?
O6 K1 Si3 81.48(6) . . ?
O6 K1 Si3 84.76(7) 5_756 . ?
O6 K1 Si6 163.78(7) . . ?
O6 K1 Si6 107.34(6) 5_756 . ?
O6 K1 O4 161.42(9) 5_756 . ?
O6 K1 O4 87.17(8) . . ?
O6 K1 O5 107.04(9) 5_756 . ?
O6 K1 O6 77.40(9) 5_756 . ?
O6 K1 O7 84.49(8) 5_756 . ?
O6 K1 O7 145.28(9) . . ?
O6 K1 O12 161.02(9) . 2_755 ?
O6 K1 O12 118.93(8) 5_756 2_755 ?
O6 K1 C11 72.20(10) . 5_756 ?
O6 K1 C11 82.79(10) 5_756 5_756 ?
O6 K1 C12 97.94(10) 5_756 5_756 ?
O6 K1 C12 92.62(11) . 5_756 ?
O7 K1 Cu1 80.25(5) . . ?
O7 K1 Si1 105.09(6) . . ?
O7 K1 Si3 67.44(5) . . ?
O7 K1 Si6 26.58(6) . . ?
O7 K1 O12 51.77(7) . 2_755 ?
O7 K1 C11 134.78(10) . 5_756 ?
O7 K1 C12 119.31(11) . 5_756 ?
O12 K1 Cu1 80.61(5) 2_755 . ?
O12 K1 Si1 65.26(6) 2_755 . ?
O12 K1 Si3 108.26(5) 2_755 . ?
O12 K1 Si6 26.87(5) 2_755 . ?
O12 K1 C11 98.97(9) 2_755 5_756 ?
O12 K1 C12 76.29(10) 2_755 5_756 ?
C11 K1 Cu1 134.11(8) 5_756 . ?
C11 K1 Si1 86.32(8) 5_756 . ?
C11 K1 Si3 152.76(8) 5_756 . ?
C11 K1 Si6 123.36(8) 5_756 . ?
C11 K1 C12 23.20(11) 5_756 5_756 ?
C12 K1 Cu1 123.99(9) 5_756 . ?
C12 K1 Si1 72.50(9) 5_756 . ?
C12 K1 Si3 172.85(10) 5_756 . ?
C12 K1 Si6 101.88(9) 5_756 . ?
O1 Si1 K1 143.00(10) . . ?
O1 Si1 C16 107.07(17) . . ?
O4 Si1 K1 42.97(10) . . ?
O4 Si1 O1 110.36(14) . . ?
O4 Si1 O13 113.26(15) . 2_755 ?
O4 Si1 C16 114.43(18) . . ?
O13 Si1 K1 74.95(11) 2_755 . ?
O13 Si1 O1 106.69(15) 2_755 . ?
O13 Si1 C16 104.50(17) 2_755 . ?
C16 Si1 K1 108.15(14) . . ?
O7 Si2 Na1 141.87(11) . . ?
O7 Si2 C28 103.22(19) . . ?
O7 Si2 C34 108.8(2) . . ?
O8 Si2 Na1 91.07(11) . . ?
O8 Si2 O7 106.23(14) . . ?
O8 Si2 C28 111.1(2) . . ?
O8 Si2 C34 101.7(2) . . ?
O9 Si2 Na1 32.10(11) . . ?
O9 Si2 O7 110.81(15) . . ?
O9 Si2 O8 113.86(14) . . ?
O9 Si2 C28 111.0(2) . . ?
O9 Si2 C34 114.8(2) . . ?
C28 Si2 Na1 101.60(17) . . ?
C34 Si2 Na1 100.2(2) . . ?
O2 Si3 K1 148.00(11) 2_755 . ?
O2 Si3 C10 106.61(16) 2_755 . ?
O5 Si3 K1 44.04(10) . . ?
O5 Si3 O2 111.25(14) . 2_755 ?
O5 Si3 O8 112.58(15) . . ?
O5 Si3 C10 113.15(16) . . ?
O8 Si3 K1 75.44(10) . . ?
O8 Si3 O2 107.17(14) . 2_755 ?
O8 Si3 C10 105.65(17) . . ?
C10 Si3 K1 103.08(12) . . ?
O1 Si4 C52 111.4(4) . . ?
O1 Si4 C58 105.97(18) . . ?
O2 Si4 O1 106.81(14) . . ?
O2 Si4 C52 116.8(4) . . ?
O2 Si4 C58 106.72(19) . . ?
O3 Si4 O1 109.65(15) . . ?
O3 Si4 O2 110.81(14) . . ?
O3 Si4 C52 101.2(4) . . ?
O3 Si4 C58 116.37(18) . . ?
O11 Si5 Na1 36.80(12) . . ?
O11 Si5 O12 110.96(14) . . ?
O11 Si5 O13 112.49(15) . . ?
O11 Si5 C22 112.37(17) . . ?
O12 Si5 Na1 144.07(10) . . ?
O12 Si5 C22 108.67(18) . . ?
O13 Si5 Na1 83.04(12) . . ?
O13 Si5 O12 107.05(15) . . ?
O13 Si5 C22 104.96(16) . . ?
C22 Si5 Na1 101.37(16) . . ?
O7 Si6 K1 54.14(9) . . ?
O7 Si6 O12 105.49(14) . 2_755 ?
O7 Si6 C40 113.4(3) . . ?
O7 Si6 C46 106.5(2) . . ?
O10 Si6 K1 105.61(11) . . ?
O10 Si6 O7 109.68(14) . . ?
O10 Si6 O12 110.51(15) . 2_755 ?
O10 Si6 C40 107.7(2) . . ?
O10 Si6 C46 115.9(2) . . ?
O12 Si6 K1 56.01(10) 2_755 . ?
O12 Si6 C40 110.1(3) 2_755 . ?
O12 Si6 C46 108.1(2) 2_755 . ?
C40 Si6 K1 146.68(19) . . ?
C46 Si6 K1 138.4(2) . . ?
Cu2 Na1 Si2 57.86(4) . . ?
Cu2 Na1 Si5 58.94(5) . . ?
Si5 Na1 Si2 116.64(8) . . ?
O1 Na1 Cu2 81.75(9) 2_755 . ?
O1 Na1 Si2 105.35(10) 2_755 . ?
O1 Na1 Si5 69.31(8) 2_755 . ?
O9 Na1 Cu2 37.58(8) . . ?
O9 Na1 Si2 21.23(7) . . ?
O9 Na1 Si5 95.70(11) . . ?
O9 Na1 O1 102.23(13) . 2_755 ?
O9 Na1 O11 72.33(12) . . ?
O9 Na1 O14 99.5(2) . . ?
O9 Na1 O16 88.2(2) . . ?
O11 Na1 Cu2 37.39(7) . . ?
O11 Na1 Si2 93.53(10) . . ?
O11 Na1 Si5 24.13(7) . . ?
O11 Na1 O1 80.82(13) . 2_755 ?
O11 Na1 O14 91.4(2) . . ?
O11 Na1 O16 79.97(19) . . ?
O14 Na1 Cu2 107.2(2) . . ?
O14 Na1 Si2 100.4(2) . . ?
O14 Na1 Si5 93.5(2) . . ?
O14 Na1 O1 153.4(2) . 2_755 ?
O15 Na1 Cu2 153.8(2) . . ?
O15 Na1 Si2 145.5(2) . . ?
O15 Na1 Si5 97.2(2) . . ?
O15 Na1 O1 79.28(19) . 2_755 ?
O15 Na1 O9 166.7(2) . . ?
O15 Na1 O11 120.8(2) . . ?
O15 Na1 O14 83.2(3) . . ?
O15 Na1 O16 96.0(2) . . ?
O16 Na1 Cu2 93.24(19) . . ?
O16 Na1 Si2 92.98(18) . . ?
O16 Na1 Si5 86.30(17) . . ?
O16 Na1 O1 154.14(18) . 2_755 ?
Si1 O1 Na1 117.55(15) . 2_755 ?
Si4 O1 Si1 124.30(17) . . ?
Si4 O1 Na1 106.06(13) . 2_755 ?
Si4 O2 Si3 128.31(17) . 2_755 ?
Cu1 O3 Cu1 102.36(12) . 2_755 ?
Si4 O3 Cu1 129.77(16) . 2_755 ?
Si4 O3 Cu1 125.18(15) . . ?
Cu1 O4 K1 96.06(10) . . ?
Si1 O4 Cu1 132.69(16) . . ?
Si1 O4 K1 114.64(13) . . ?
Cu1 O5 K1 100.85(10) . . ?
Si3 O5 Cu1 134.45(16) . . ?
Si3 O5 K1 112.02(13) . . ?
K1 O6 K1 102.60(9) 5_756 . ?
C1 O6 K1 145.8(3) . 5_756 ?
C1 O6 K1 99.4(3) . . ?
Si2 O7 K1 116.15(12) . . ?
Si6 O7 K1 99.29(12) . . ?
Si6 O7 Si2 127.08(16) . . ?
Si2 O8 Si3 133.56(18) . . ?
Cu2 O9 Na1 94.45(12) . . ?
Si2 O9 Cu2 134.62(16) . . ?
Si2 O9 Na1 126.67(17) . . ?
Cu2 O10 Cu2 101.31(12) . 2_755 ?
Si6 O10 Cu2 126.96(16) . 2_755 ?
Si6 O10 Cu2 125.68(17) . . ?
Cu2 O11 Na1 94.48(12) . . ?
Si5 O11 Cu2 134.12(18) . . ?
Si5 O11 Na1 119.07(16) . . ?
Si5 O12 K1 118.40(13) . 2_755 ?
Si6 O12 K1 97.12(12) 2_755 2_755 ?
Si6 O12 Si5 125.36(16) 2_755 . ?
Si5 O13 Si1 135.59(17) . 2_755 ?
C7 O14 Na1 109.0(5) . . ?
C4 O15 Na1 132.2(5) . . ?
C64 O16 Na1 128.5(6) . . ?
C1 N1 C2 120.3(4) . . ?
C1 N1 C3 120.9(5) . . ?
C2 N1 C3 118.5(5) . . ?
C4 N2 C5 120.3(7) . . ?
C4 N2 C6 120.2(7) . . ?
C6 N2 C5 119.5(7) . . ?
C7 N3 C8 121.3(5) . . ?
C7 N3 C9 120.2(6) . . ?
C8 N3 C9 118.5(5) . . ?
C64 N4 C65 123.4(6) . . ?
C64 N4 C66 120.8(7) . . ?
C65 N4 C66 115.8(6) . . ?
O6 C1 N1 125.5(4) . . ?
O15 C4 N2 124.7(7) . . ?
O14 C7 N3 120.3(7) . . ?
C11 C10 Si3 122.4(3) . . ?
C15 C10 Si3 120.6(3) . . ?
C15 C10 C11 117.0(4) . . ?
C10 C11 K1 112.4(3) . 5_756 ?
C12 C11 K1 78.9(2) . 5_756 ?
C12 C11 C10 121.3(5) . . ?
C11 C12 K1 77.9(3) . 5_756 ?
C13 C12 K1 112.5(3) . 5_756 ?
C13 C12 C11 120.2(5) . . ?
C14 C13 C12 119.5(5) . . ?
C13 C14 C15 120.6(5) . . ?
C10 C15 C14 121.4(5) . . ?
C17 C16 Si1 119.5(4) . . ?
C21 C16 Si1 122.1(4) . . ?
C21 C16 C17 117.2(5) . . ?
C18 C17 C16 119.4(6) . . ?
C17 C18 C19 119.7(7) . . ?
C20 C19 C18 119.4(6) . . ?
C19 C20 C21 121.3(7) . . ?
C16 C21 C20 122.3(6) . . ?
C23 C22 Si5 119.0(4) . . ?
C27 C22 Si5 122.5(4) . . ?
C27 C22 C23 118.5(4) . . ?
C24 C23 C22 121.0(6) . . ?
C23 C24 C25 120.1(6) . . ?
C26 C25 C24 120.7(5) . . ?
C25 C26 C27 119.8(6) . . ?
C22 C27 C26 119.8(6) . . ?
C33 C28 Si2 120.8(3) . . ?
C33 C28 C29 120.0 . . ?
C29 C28 Si2 119.2(3) . . ?
C28 C33 C32 120.0 . . ?
C31 C32 C33 120.0 . . ?
C32 C31 C30 120.0 . . ?
C29 C30 C31 120.0 . . ?
C30 C29 C28 120.0 . . ?
C38 C37 C36 120.0 . . ?
C37 C38 C39 120.0 . . ?
C34 C39 C38 120.0 . . ?
C39 C34 Si2 119.2(3) . . ?
C39 C34 C35 120.0 . . ?
C35 C34 Si2 120.2(3) . . ?
C36 C35 C34 120.0 . . ?
C35 C36 C37 120.0 . . ?
C43 C44 C45 120.0 . . ?
C42 C43 C44 120.0 . . ?
C43 C42 C41 120.0 . . ?
C40 C41 C42 120.0 . . ?
C41 C40 Si6 118.3(3) . . ?
C41 C40 C45 120.0 . . ?
C45 C40 Si6 121.6(3) . . ?
C40 C45 C44 120.0 . . ?
C50 C49 C48 120.0 . . ?
C51 C50 C49 120.0 . . ?
C50 C51 C46 120.0 . . ?
C51 C46 Si6 117.1(3) . . ?
C47 C46 Si6 122.8(3) . . ?
C47 C46 C51 120.0 . . ?
C46 C47 C48 120.0 . . ?
C47 C48 C49 120.0 . . ?
C55 C56 C57 120.0 . . ?
C54 C55 C56 120.0 . . ?
C55 C54 C53 120.0 . . ?
C52 C53 C54 120.0 . . ?
C53 C52 Si4 119.7(6) . . ?
C57 C52 Si4 120.1(6) . . ?
C57 C52 C53 120.0 . . ?
C52 C57 C56 120.0 . . ?
C58 C59 C60 120.0 . . ?
C59 C58 Si4 118.5(2) . . ?
C63 C58 Si4 121.0(2) . . ?
C63 C58 C59 120.0 . . ?
C62 C63 C58 120.0 . . ?
C61 C62 C63 120.0 . . ?
C62 C61 C60 120.0 . . ?
C61 C60 C59 120.0 . . ?
O16 C64 N4 126.5(6) . . ?

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
Cu1 Cu1 O5 K1 -152.77(4) 2_755 . . . ?
Cu1 Cu1 O5 Si3 -16.5(3) 2_755 . . . ?
Cu2 Cu2 O11 Si5 23.4(3) 2_755 . . . ?
Cu2 Cu2 O11 Na1 162.43(9) 2_755 . . . ?
K1 Cu1 O5 Si3 136.3(3) . . . . ?
K1 Si1 O1 Si4 -54.0(3) . . . . ?
K1 Si1 O1 Na1 83.2(2) . . . 2_755 ?
K1 Si1 O4 Cu1 125.5(3) . . . . ?
K1 Si1 C16 C17 88.9(5) . . . . ?
K1 Si1 C16 C21 -103.8(5) . . . . ?
K1 Si3 O5 Cu1 -133.0(3) . . . . ?
K1 Si3 O8 Si2 80.2(2) . . . . ?
K1 Si3 C10 C11 65.2(3) . . . . ?
K1 Si3 C10 C15 -116.3(3) . . . . ?
K1 Si6 O7 Si2 -133.1(2) . . . . ?
K1 Si6 O10 Cu2 -106.03(18) . . . 2_755 ?
K1 Si6 O10 Cu2 106.58(18) . . . . ?
K1 Si6 C40 C41 -4.2(7) . . . . ?
K1 Si6 C40 C45 173.8(3) . . . . ?
K1 Si6 C46 C51 128.2(3) . . . . ?
K1 Si6 C46 C47 -49.2(5) . . . . ?
K1 O6 C1 N1 -36.6(8) 5_756 . . . ?
K1 O6 C1 N1 -166.0(5) . . . . ?
K1 C11 C12 C13 -109.1(5) 5_756 . . . ?
K1 C12 C13 C14 -89.1(5) 5_756 . . . ?
Si1 C16 C17 C18 172.4(6) . . . . ?
Si1 C16 C21 C20 -173.1(6) . . . . ?
Si2 C28 C33 C32 -179.6(4) . . . . ?
Si2 C28 C29 C30 179.6(4) . . . . ?
Si2 C34 C35 C36 171.2(4) . . . . ?
Si3 C10 C11 K1 -92.0(3) . . . 5_756 ?
Si3 C10 C11 C12 177.6(3) . . . . ?
Si3 C10 C15 C14 -177.1(4) . . . . ?
Si4 C52 C57 C56 -174.4(8) . . . . ?
Si4 C58 C63 C62 -171.8(4) . . . . ?
Si5 C22 C23 C24 178.6(5) . . . . ?
Si5 C22 C27 C26 -178.6(4) . . . . ?
Si6 C40 C45 C44 -178.0(5) . . . . ?
Si6 C46 C47 C48 177.4(4) . . . . ?
Na1 Cu2 O11 Si5 -139.0(3) . . . . ?
Na1 Si2 O7 K1 -108.30(17) . . . . ?
Na1 Si2 O7 Si6 18.3(3) . . . . ?
Na1 Si2 O8 Si3 66.8(2) . . . . ?
Na1 Si2 O9 Cu2 -150.5(4) . . . . ?
Na1 Si2 C28 C33 -72.8(3) . . . . ?
Na1 Si2 C28 C29 107.6(3) . . . . ?
Na1 Si5 O11 Cu2 131.6(3) . . . . ?
Na1 Si5 O12 K1 97.97(19) . . . 2_755 ?
Na1 Si5 O12 Si6 -25.8(3) . . . 2_755 ?
Na1 Si5 O13 Si1 -66.7(3) . . . 2_755 ?
Na1 Si5 C22 C23 -42.6(4) . . . . ?
Na1 Si5 C22 C27 137.4(4) . . . . ?
Na1 O14 C7 N3 158.4(6) . . . . ?
Na1 O15 C4 N2 -175.5(7) . . . . ?
Na1 O16 C64 N4 -77.3(9) . . . . ?
O1 Si1 O4 Cu1 -22.8(3) . . . . ?
O1 Si1 O4 K1 -148.36(13) . . . . ?
O1 Si1 C16 C17 -79.6(5) . . . . ?
O1 Si1 C16 C21 87.7(5) . . . . ?
O1 Si4 O2 Si3 -148.2(2) . . . 2_755 ?
O1 Si4 O3 Cu1 154.1(2) . . . 2_755 ?
O1 Si4 O3 Cu1 -47.8(2) . . . . ?
O1 Si4 C52 C53 -17.5(7) . . . . ?
O1 Si4 C52 C57 156.9(5) . . . . ?
O1 Si4 C58 C59 -55.4(3) . . . . ?
O1 Si4 C58 C63 116.5(3) . . . . ?
O2 Si3 O5 Cu1 22.1(3) 2_755 . . . ?
O2 Si3 O5 K1 155.07(13) 2_755 . . . ?
O2 Si3 O8 Si2 -66.6(3) 2_755 . . . ?
O2 Si3 C10 C11 -126.9(3) 2_755 . . . ?
O2 Si3 C10 C15 51.7(4) 2_755 . . . ?
O2 Si4 O1 Si1 169.92(19) . . . . ?
O2 Si4 O1 Na1 28.74(17) . . . 2_755 ?
O2 Si4 O3 Cu1 36.4(3) . . . 2_755 ?
O2 Si4 O3 Cu1 -165.50(18) . . . . ?
O2 Si4 C52 C53 105.7(6) . . . . ?
O2 Si4 C52 C57 -79.9(6) . . . . ?
O2 Si4 C58 C59 58.2(3) . . . . ?
O2 Si4 C58 C63 -129.9(2) . . . . ?
O3 Cu1 O5 K1 -151.93(11) 2_755 . . . ?
O3 Cu1 O5 Si3 -15.6(2) 2_755 . . . ?
O3 Si4 O1 Si1 49.8(3) . . . . ?
O3 Si4 O1 Na1 -91.38(16) . . . 2_755 ?
O3 Si4 O2 Si3 -28.8(3) . . . 2_755 ?
O3 Si4 C52 C53 -133.9(6) . . . . ?
O3 Si4 C52 C57 40.5(7) . . . . ?
O3 Si4 C58 C59 -177.5(2) . . . . ?
O3 Si4 C58 C63 -5.7(3) . . . . ?
O4 Cu1 O5 K1 30.45(11) . . . . ?
O4 Cu1 O5 Si3 166.8(2) . . . . ?
O4 Si1 O1 Si4 -17.6(3) . . . . ?
O4 Si1 O1 Na1 119.62(15) . . . 2_755 ?
O4 Si1 C16 C17 43.0(5) . . . . ?
O4 Si1 C16 C21 -149.7(5) . . . . ?
O5 Si3 O8 Si2 56.0(3) . . . . ?
O5 Si3 C10 C11 110.5(3) . . . . ?
O5 Si3 C10 C15 -70.9(4) . . . . ?
O7 Si2 O8 Si3 -78.8(3) . . . . ?
O7 Si2 O9 Cu2 17.3(3) . . . . ?
O7 Si2 O9 Na1 167.87(19) . . . . ?
O7 Si2 C28 C33 78.1(4) . . . . ?
O7 Si2 C28 C29 -101.6(3) . . . . ?
O7 Si6 O10 Cu2 -162.93(18) . . . 2_755 ?
O7 Si6 O10 Cu2 49.7(2) . . . . ?
O7 Si6 C40 C41 55.5(4) . . . . ?
O7 Si6 C40 C45 -126.5(3) . . . . ?
O7 Si6 C46 C51 -177.6(3) . . . . ?
O7 Si6 C46 C47 4.9(4) . . . . ?
O8 Si2 O7 K1 5.43(17) . . . . ?
O8 Si2 O7 Si6 132.0(2) . . . . ?
O8 Si2 O9 Cu2 -102.4(2) . . . . ?
O8 Si2 O9 Na1 48.2(3) . . . . ?
O8 Si2 C28 C33 -168.5(3) . . . . ?
O8 Si2 C28 C29 11.9(4) . . . . ?
O8 Si3 O5 Cu1 -98.2(2) . . . . ?
O8 Si3 O5 K1 34.76(18) . . . . ?
O8 Si3 C10 C11 -13.1(4) . . . . ?
O8 Si3 C10 C15 165.5(3) . . . . ?
O9 Cu2 O11 Si5 -159.7(2) . . . . ?
O9 Cu2 O11 Na1 -20.65(14) . . . . ?
O9 Si2 O7 K1 -118.72(14) . . . . ?
O9 Si2 O7 Si6 7.9(3) . . . . ?
O9 Si2 O8 Si3 43.5(3) . . . . ?
O9 Si2 C28 C33 -40.7(4) . . . . ?
O9 Si2 C28 C29 139.6(3) . . . . ?
O10 Cu2 O11 Si5 19.4(3) 2_755 . . . ?
O10 Cu2 O11 Na1 158.38(14) 2_755 . . . ?
O10 Si6 O7 K1 95.40(14) . . . . ?
O10 Si6 O7 Si2 -37.7(2) . . . . ?
O10 Si6 C40 C41 177.0(3) . . . . ?
O10 Si6 C40 C45 -5.0(4) . . . . ?
O10 Si6 C46 C51 -55.3(4) . . . . ?
O10 Si6 C46 C47 127.3(4) . . . . ?
O11 Si5 O12 K1 119.12(15) . . . 2_755 ?
O11 Si5 O12 Si6 -4.7(2) . . . 2_755 ?
O11 Si5 O13 Si1 -44.1(3) . . . 2_755 ?
O11 Si5 C22 C23 -79.5(4) . . . . ?
O11 Si5 C22 C27 100.5(4) . . . . ?
O12 Si5 O11 Cu2 -27.7(3) . . . . ?
O12 Si5 O11 Na1 -159.31(17) . . . . ?
O12 Si5 O13 Si1 78.0(3) . . . 2_755 ?
O12 Si5 C22 C23 157.3(4) . . . . ?
O12 Si5 C22 C27 -22.7(4) . . . . ?
O12 Si6 O7 K1 -23.63(14) 2_755 . . . ?
O12 Si6 O7 Si2 -156.72(19) 2_755 . . . ?
O12 Si6 O10 Cu2 165.56(18) 2_755 . . . ?
O12 Si6 O10 Cu2 -47.0(2) 2_755 . . 2_755 ?
O12 Si6 C40 C41 -62.5(4) 2_755 . . . ?
O12 Si6 C40 C45 115.6(3) 2_755 . . . ?
O12 Si6 C46 C51 69.4(3) 2_755 . . . ?
O12 Si6 C46 C47 -108.0(4) 2_755 . . . ?
O13 Si1 O1 Si4 -141.0(2) 2_755 . . . ?
O13 Si1 O1 Na1 -3.81(18) 2_755 . . 2_755 ?
O13 Si1 O4 Cu1 96.7(2) 2_755 . . . ?
O13 Si1 O4 K1 -28.82(18) 2_755 . . . ?
O13 Si1 C16 C17 167.5(5) 2_755 . . . ?
O13 Si1 C16 C21 -25.2(5) 2_755 . . . ?
O13 Si5 O11 Cu2 92.2(3) . . . . ?
O13 Si5 O11 Na1 -39.4(2) . . . . ?
O13 Si5 O12 K1 -3.98(16) . . . 2_755 ?
O13 Si5 O12 Si6 -127.79(19) . . . 2_755 ?
O13 Si5 C22 C23 43.1(4) . . . . ?
O13 Si5 C22 C27 -136.9(4) . . . . ?
C2 N1 C1 O6 1.5(9) . . . . ?
C3 N1 C1 O6 175.7(6) . . . . ?
C5 N2 C4 O15 -0.3(16) . . . . ?
C6 N2 C4 O15 -178.2(10) . . . . ?
C8 N3 C7 O14 -176.0(8) . . . . ?
C9 N3 C7 O14 3.2(11) . . . . ?
C10 Si3 O5 Cu1 142.1(2) . . . . ?
C10 Si3 O5 K1 -84.95(19) . . . . ?
C10 Si3 O8 Si2 180.0(2) . . . . ?
C10 C11 C12 K1 109.6(4) . . . 5_756 ?
C10 C11 C12 C13 0.5(7) . . . . ?
C11 C10 C15 C14 1.6(7) . . . . ?
C11 C12 C13 C14 -0.4(8) . . . . ?
C12 C13 C14 C15 0.9(9) . . . . ?
C13 C14 C15 C10 -1.6(9) . . . . ?
C15 C10 C11 K1 89.4(4) . . . 5_756 ?
C15 C10 C11 C12 -1.1(6) . . . . ?
C16 Si1 O1 Si4 107.6(2) . . . . ?
C16 Si1 O1 Na1 -115.25(19) . . . 2_755 ?
C16 Si1 O4 Cu1 -143.7(2) . . . . ?
C16 Si1 O4 K1 90.82(19) . . . . ?
C16 C17 C18 C19 2.2(13) . . . . ?
C17 C16 C21 C20 -5.5(11) . . . . ?
C17 C18 C19 C20 -8.4(14) . . . . ?
C18 C19 C20 C21 7.6(15) . . . . ?
C19 C20 C21 C16 -0.6(14) . . . . ?
C21 C16 C17 C18 4.5(10) . . . . ?
C22 Si5 O11 Cu2 -149.6(2) . . . . ?
C22 Si5 O11 Na1 78.8(2) . . . . ?
C22 Si5 O12 K1 -116.85(16) . . . 2_755 ?
C22 Si5 O12 Si6 119.3(2) . . . 2_755 ?
C22 Si5 O13 Si1 -166.6(3) . . . 2_755 ?
C22 C23 C24 C25 1.4(11) . . . . ?
C23 C22 C27 C26 1.4(8) . . . . ?
C23 C24 C25 C26 -1.6(11) . . . . ?
C24 C25 C26 C27 1.7(10) . . . . ?
C25 C26 C27 C22 -1.6(9) . . . . ?
C27 C22 C23 C24 -1.4(9) . . . . ?
C28 Si2 O7 K1 122.4(2) . . . . ?
C28 Si2 O7 Si6 -111.0(3) . . . . ?
C28 Si2 O8 Si3 169.7(3) . . . . ?
C28 Si2 O9 Cu2 131.4(3) . . . . ?
C28 Si2 O9 Na1 -78.0(3) . . . . ?
C28 C33 C32 C31 0.0 . . . . ?
C33 C28 C29 C30 0.0 . . . . ?
C33 C32 C31 C30 0.0 . . . . ?
C32 C31 C30 C29 0.0 . . . . ?
C31 C30 C29 C28 0.0 . . . . ?
C29 C28 C33 C32 0.0 . . . . ?
C37 C38 C39 C34 0.0 . . . . ?
C38 C37 C36 C35 0.0 . . . . ?
C38 C39 C34 Si2 -171.3(4) . . . . ?
C38 C39 C34 C35 0.0 . . . . ?
C39 C34 C35 C36 0.0 . . . . ?
C34 Si2 O7 K1 114.2(2) . . . . ?
C34 Si2 O7 Si6 -119.2(3) . . . . ?
C34 Si2 O8 Si3 167.5(3) . . . . ?
C34 Si2 O9 Cu2 141.0(3) . . . . ?
C34 Si2 O9 Na1 -68.4(3) . . . . ?
C34 C35 C36 C37 0.0 . . . . ?
C36 C37 C38 C39 0.0 . . . . ?
C44 C43 C42 C41 0.0 . . . . ?
C43 C44 C45 C40 0.0 . . . . ?
C43 C42 C41 C40 0.0 . . . . ?
C42 C41 C40 Si6 178.1(5) . . . . ?
C42 C41 C40 C45 0.0 . . . . ?
C41 C40 C45 C44 0.0 . . . . ?
C40 Si6 O7 K1 -144.2(2) . . . . ?
C40 Si6 O7 Si2 82.7(3) . . . . ?
C40 Si6 O10 Cu2 73.3(3) . . . 2_755 ?
C40 Si6 O10 Cu2 -74.1(3) . . . . ?
C45 C44 C43 C42 0.0 . . . . ?
C49 C50 C51 C46 0.0 . . . . ?
C50 C49 C48 C47 0.0 . . . . ?
C50 C51 C46 Si6 -177.5(4) . . . . ?
C50 C51 C46 C47 0.0 . . . . ?
C51 C46 C47 C48 0.0 . . . . ?
C46 Si6 O7 K1 -138.4(2) . . . . ?
C46 Si6 O7 Si2 88.5(3) . . . . ?
C46 Si6 O10 Cu2 76.4(3) . . . 2_755 ?
C46 Si6 O10 Cu2 -71.0(3) . . . . ?
C46 C47 C48 C49 0.0 . . . . ?
C48 C49 C50 C51 0.0 . . . . ?
C56 C55 C54 C53 0.0 . . . . ?
C55 C56 C57 C52 0.0 . . . . ?
C55 C54 C53 C52 0.0 . . . . ?
C54 C53 C52 Si4 174.4(8) . . . . ?
C54 C53 C52 C57 0.0 . . . . ?
C53 C52 C57 C56 0.0 . . . . ?
C52 Si4 O1 Si1 -61.4(5) . . . . ?
C52 Si4 O1 Na1 157.4(4) . . . 2_755 ?
C52 Si4 O2 Si3 86.3(4) . . . 2_755 ?
C52 Si4 O3 Cu1 69.9(4) . . . . ?
C52 Si4 O3 Cu1 -88.1(4) . . . 2_755 ?
C57 C56 C55 C54 0.0 . . . . ?
C59 C58 C63 C62 0.0 . . . . ?
C58 Si4 O1 Si1 -76.6(3) . . . . ?
C58 Si4 O1 Na1 142.27(18) . . . 2_755 ?
C58 Si4 O2 Si3 98.8(3) . . . 2_755 ?
C58 Si4 O3 Cu1 72.4(3) . . . . ?
C58 Si4 O3 Cu1 -85.7(3) . . . 2_755 ?
C58 C59 C60 C61 0.0 . . . . ?
C58 C63 C62 C61 0.0 . . . . ?
C63 C62 C61 C60 0.0 . . . . ?
C62 C61 C60 C59 0.0 . . . . ?
C60 C59 C58 Si4 172.0(4) . . . . ?
C60 C59 C58 C63 0.0 . . . . ?
C65 N4 C64 O16 -0.7(11) . . . . ?
C66 N4 C64 O16 -178.7(8) . . . . ?

_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_Cu810
_database_code_depnum_ccdc_archive 'CCDC 1517971'
_audit_update_record             
;
2017-07-25 deposited with the CCDC.
2017-09-19 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/6
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C60 H62 Cu2 Na2 O24 Si10'
_chemical_formula_sum            'C60 H62 Cu2 Na2 O24 Si10'
_chemical_formula_weight         1621.05

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0070 0.0030 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0210 0.0120 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0650 0.0480 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.1370 0.1320 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu 0.0080 2.2110 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   25.420(5)
_cell_length_b                   16.080(3)
_cell_length_c                   20.020(4)
_cell_angle_alpha                90
_cell_angle_beta                 116.21(3)
_cell_angle_gamma                90
_cell_volume                     7342(3)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    500
_cell_measurement_theta_min      3.6
_cell_measurement_theta_max      30.0

_exptl_crystal_description       prism
_exptl_crystal_colour            light-blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.467
_exptl_crystal_F_000             3336
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.10
_exptl_crystal_size_min          0.08
_exptl_absorpt_coefficient_mu    1.911
_shelx_estimated_absorpt_T_min   0.800
_shelx_estimated_absorpt_T_max   0.861
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.787
_exptl_absorpt_correction_T_max  0.840
_exptl_absorpt_process_details   'Scala (Evans, 2005)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.96690
_diffrn_radiation_type           synchrotron
_diffrn_source                   ?
_diffrn_measurement_device_type  'MAR CCD'
_diffrn_measurement_method       '/f scan'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            17856
_diffrn_reflns_av_unetI/netI     0.2354
_diffrn_reflns_av_R_equivalents  0.0919
_diffrn_reflns_limit_h_min       -26
_diffrn_reflns_limit_h_max       26
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         3.447
_diffrn_reflns_theta_max         29.996
_diffrn_reflns_theta_full        35.460
_diffrn_measured_fraction_theta_max 0.981
_diffrn_measured_fraction_theta_full 0.631
_diffrn_reflns_Laue_measured_fraction_max 0.981
_diffrn_reflns_Laue_measured_fraction_full 0.631
_diffrn_reflns_point_group_measured_fraction_max 0.981
_diffrn_reflns_point_group_measured_fraction_full 0.631
_reflns_number_total             4187
_reflns_number_gt                3164
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

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

_computing_data_collection       'Marccd (Doyle, 2011)'
_computing_cell_refinement       'iMosflm (Battye et al., 2011)'
_computing_data_reduction        iMosflm
_computing_structure_solution    'SHELXT (Sheldrick, 2015)'
_computing_structure_refinement  'SHELXL (Sheldrick, 2015)'
_computing_molecular_graphics    'SHELXTL (Sheldrick, 2015)'
_computing_publication_material  SHELXTL
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.01P)²+90P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     difmap
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4187
_refine_ls_number_parameters     460
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1403
_refine_ls_R_factor_gt           0.1221
_refine_ls_wR_factor_ref         0.2857
_refine_ls_wR_factor_gt          0.2637
_refine_ls_goodness_of_fit_ref   0.938
_refine_ls_restrained_S_all      0.938
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cu1 Cu 0.49512(5) 0.39706(8) 0.67183(6) 0.0428(6) Uani 1 1 d . . . . .
Si1 Si 0.37454(12) 0.34406(18) 0.56038(15) 0.0457(9) Uani 1 1 d . . . . .
Si2 Si 0.37572(12) 0.41954(18) 0.69331(15) 0.0443(8) Uani 1 1 d . . . . .
Si3 Si 0.39047(12) 0.33108(18) 0.82867(15) 0.0448(8) Uani 1 1 d . . . . .
Si4 Si 0.43630(12) 0.16204(18) 0.79865(15) 0.0445(8) Uani 1 1 d . . . . .
Si5 Si 0.42809(12) 0.16951(18) 0.63351(15) 0.0433(8) Uani 1 1 d . . . . .
Na1 Na 0.48558(17) 0.3862(3) 0.5011(2) 0.0573(12) Uani 1 1 d . . . . .
O1 O 0.3428(3) 0.3815(4) 0.6092(4) 0.0444(17) Uani 1 1 d . . . . .
O2 O 0.3514(3) 0.3726(4) 0.7470(4) 0.0459(17) Uani 1 1 d . . . . .
O3 O 0.4003(3) 0.2333(4) 0.8159(4) 0.0513(19) Uani 1 1 d . . . . .
O4 O 0.4315(3) 0.1721(4) 0.7159(3) 0.0455(18) Uani 1 1 d . . . . .
O5 O 0.3929(3) 0.2487(4) 0.5875(4) 0.0511(18) Uani 1 1 d . . . . .
O6 O 0.4306(3) 0.3981(4) 0.5732(3) 0.0473(19) Uani 1 1 d . . . . .
O7 O 0.4454(3) 0.4042(4) 0.7241(3) 0.0431(18) Uani 1 1 d . . . . .
O8 O 0.4953(3) 0.1716(4) 0.6419(4) 0.0503(19) Uani 1 1 d . . . . .
O9 O 0.5498(3) 0.3794(4) 0.6299(3) 0.0472(18) Uani 1 1 d . . . . .
O10 O 0.4867(4) 0.2390(6) 0.4971(5) 0.079(3) Uani 1 1 d . . . . .
H10A H 0.4516 0.2192 0.4905 0.119 Uiso 1 1 d R U . . .
H10B H 0.4940 0.2226 0.4590 0.119 Uiso 1 1 d R U . . .
O11 O 0.4257(6) 0.4455(9) 0.3868(7) 0.078(4) Uani 0.6 1 d . . P A 1
H11A H 0.4323 0.4199 0.3512 0.117 Uiso 0.6 1 d R U P A 1
H11B H 0.3879 0.4391 0.3772 0.117 Uiso 0.6 1 d R U P A 1
O11' O 0.4062(8) 0.3472(13) 0.3773(11) 0.072(6) Uani 0.4 1 d . . P A 2
H11C H 0.4216 0.3408 0.3449 0.107 Uiso 0.4 1 d R U P A 2
H11D H 0.3789 0.3876 0.3610 0.107 Uiso 0.4 1 d R U P A 2
O12 O 0.5561(6) 0.4792(10) 0.5032(10) 0.062(4) Uani 0.5 1 d . . P A 1
H12A H 0.5635 0.4715 0.4636 0.093 Uiso 0.5 1 d R U P A 1
H12B H 0.5896 0.4729 0.5451 0.093 Uiso 0.5 1 d R U P A 1
O12' O 0.5530(6) 0.4325(10) 0.4546(10) 0.058(4) Uani 0.5 1 d . . P A 2
H12C H 0.5863 0.4501 0.4928 0.086 Uiso 0.5 1 d R U P A 2
H12D H 0.5368 0.4746 0.4224 0.086 Uiso 0.5 1 d R U P A 2
C1 C 0.3195(4) 0.3402(7) 0.4606(6) 0.047(3) Uani 1 1 d . . . . .
C2 C 0.2968(5) 0.2655(8) 0.4272(7) 0.066(3) Uani 1 1 d . . . . .
H2 H 0.3099 0.2156 0.4550 0.079 Uiso 1 1 calc R U . . .
C3 C 0.2550(5) 0.2615(8) 0.3534(6) 0.066(3) Uani 1 1 d . . . . .
H3 H 0.2398 0.2093 0.3310 0.079 Uiso 1 1 calc R U . . .
C4 C 0.2359(5) 0.3327(8) 0.3133(6) 0.057(3) Uani 1 1 d . . . . .
H4 H 0.2070 0.3305 0.2630 0.068 Uiso 1 1 calc R U . . .
C5 C 0.2582(5) 0.4069(7) 0.3453(6) 0.056(3) Uani 1 1 d . . . . .
H5 H 0.2455 0.4567 0.3172 0.068 Uiso 1 1 calc R U . . .
C6 C 0.2991(5) 0.4101(6) 0.4186(6) 0.053(3) Uani 1 1 d . . . . .
H6 H 0.3136 0.4627 0.4405 0.064 Uiso 1 1 calc R U . . .
C7 C 0.3594(5) 0.5316(7) 0.6909(5) 0.050(3) Uani 1 1 d . . . . .
C8 C 0.4020(6) 0.5911(8) 0.6983(6) 0.061(3) Uani 1 1 d . . . . .
H8 H 0.4398 0.5732 0.7055 0.073 Uiso 1 1 calc R U . . .
C9 C 0.3901(7) 0.6740(8) 0.6953(7) 0.075(4) Uani 1 1 d . . . . .
H9 H 0.4198 0.7135 0.7015 0.090 Uiso 1 1 calc R U . . .
C10 C 0.3356(7) 0.7002(9) 0.6833(7) 0.074(4) Uani 1 1 d . . . . .
H10 H 0.3270 0.7580 0.6785 0.089 Uiso 1 1 calc R U . . .
C11 C 0.2932(6) 0.6451(10) 0.6782(7) 0.073(4) Uani 1 1 d . . . . .
H11 H 0.2562 0.6641 0.6730 0.087 Uiso 1 1 calc R U . . .
C12 C 0.3052(5) 0.5619(8) 0.6808(6) 0.056(3) Uani 1 1 d . . . . .
H12 H 0.2753 0.5234 0.6754 0.068 Uiso 1 1 calc R U . . .
C13 C 0.3463(4) 0.3320(6) 0.8822(6) 0.046(3) Uani 1 1 d . . . . .
C14 C 0.2920(5) 0.3734(7) 0.8576(6) 0.052(3) Uani 1 1 d . . . . .
H14 H 0.2758 0.4008 0.8108 0.062 Uiso 1 1 calc R U . . .
C15 C 0.2620(5) 0.3744(8) 0.9014(7) 0.065(3) Uani 1 1 d . . . . .
H15 H 0.2258 0.4031 0.8844 0.077 Uiso 1 1 calc R U . . .
C16 C 0.2841(5) 0.3347(7) 0.9682(7) 0.062(3) Uani 1 1 d . . . . .
H16 H 0.2636 0.3368 0.9981 0.075 Uiso 1 1 calc R U . . .
C17 C 0.3357(5) 0.2916(7) 0.9926(6) 0.060(3) Uani 1 1 d . . . . .
H17 H 0.3506 0.2630 1.0388 0.072 Uiso 1 1 calc R U . . .
C18 C 0.3667(5) 0.2895(7) 0.9494(6) 0.053(3) Uani 1 1 d . . . . .
H18 H 0.4021 0.2586 0.9664 0.064 Uiso 1 1 calc R U . . .
C19 C 0.4080(5) 0.0592(7) 0.8070(6) 0.050(3) Uani 1 1 d . . . . .
C20 C 0.3807(5) 0.0431(7) 0.8529(6) 0.058(3) Uani 1 1 d . . . . .
H20 H 0.3763 0.0872 0.8817 0.069 Uiso 1 1 calc R U . . .
C21 C 0.3601(5) -0.0345(8) 0.8577(7) 0.072(4) Uani 1 1 d . . . . .
H21 H 0.3411 -0.0437 0.8886 0.086 Uiso 1 1 calc R U . . .
C22 C 0.3674(7) -0.0987(9) 0.8172(9) 0.088(5) Uani 1 1 d . . . . .
H22 H 0.3536 -0.1527 0.8206 0.106 Uiso 1 1 calc R U . . .
C23 C 0.3941(7) -0.0858(10) 0.7723(9) 0.098(5) Uani 1 1 d . . . . .
H23 H 0.4000 -0.1307 0.7455 0.117 Uiso 1 1 calc R U . . .
C24 C 0.4126(6) -0.0063(8) 0.7663(7) 0.073(4) Uani 1 1 d . . . . .
H24 H 0.4291 0.0032 0.7326 0.087 Uiso 1 1 calc R U . . .
C25 C 0.3918(4) 0.0752(6) 0.5823(5) 0.037(2) Uani 1 1 d . . . . .
C26 C 0.3305(5) 0.0696(7) 0.5476(6) 0.047(3) Uani 1 1 d . . . . .
H26 H 0.3081 0.1154 0.5506 0.056 Uiso 1 1 calc R U . . .
C27 C 0.3020(5) -0.0002(7) 0.5093(6) 0.050(3) Uani 1 1 d . . . . .
H27 H 0.2604 -0.0032 0.4873 0.060 Uiso 1 1 calc R U . . .
C28 C 0.3346(5) -0.0665(7) 0.5031(6) 0.050(3) Uani 1 1 d . . . . .
H28 H 0.3152 -0.1140 0.4747 0.060 Uiso 1 1 calc R U . . .
C29 C 0.3944(5) -0.0636(7) 0.5378(6) 0.054(3) Uani 1 1 d . . . . .
H29 H 0.4166 -0.1101 0.5353 0.065 Uiso 1 1 calc R U . . .
C30 C 0.4227(5) 0.0070(7) 0.5766(5) 0.047(3) Uani 1 1 d . . . . .
H30 H 0.4644 0.0087 0.5998 0.057 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu1 O6 1.931(6) . ?
Cu1 O9 1.936(6) . ?
Cu1 O7 1.964(6) 2_656 ?
Cu1 O7 1.968(7) . ?
Cu1 Cu1 3.029(2) 2_656 ?
Si1 O6 1.589(7) . ?
Si1 O5 1.625(7) . ?
Si1 O1 1.633(7) . ?
Si1 C1 1.866(10) . ?
Si2 O7 1.616(7) . ?
Si2 O1 1.632(7) . ?
Si2 O2 1.641(7) . ?
Si2 C7 1.844(12) . ?
Si3 O9 1.576(7) 2_656 ?
Si3 O3 1.630(8) . ?
Si3 O2 1.634(7) . ?
Si3 C13 1.864(10) . ?
Si4 O3 1.596(7) . ?
Si4 O4 1.616(7) . ?
Si4 O8 1.624(7) 2_656 ?
Si4 C19 1.840(12) . ?
Si5 O5 1.594(7) . ?
Si5 O4 1.612(7) . ?
Si5 O8 1.640(7) . ?
Si5 C25 1.835(10) . ?
Na1 O12 2.320(14) . ?
Na1 O11 2.321(13) . ?
Na1 O9 2.368(7) . ?
Na1 O10 2.368(10) . ?
Na1 O12 2.395(17) 5_666 ?
Na1 O12' 2.401(14) . ?
Na1 O6 2.421(8) . ?
Na1 O11' 2.489(19) . ?
O10 H10A 0.8999 . ?
O10 H10B 0.9003 . ?
O11 H11A 0.9001 . ?
O11 H11B 0.9000 . ?
O11' H11C 0.9001 . ?
O11' H11D 0.9000 . ?
O12 Na1 2.395(17) 5_666 ?
O12 H12A 0.9002 . ?
O12 H12B 0.9002 . ?
O12' H12C 0.9001 . ?
O12' H12D 0.9000 . ?
C1 C6 1.362(14) . ?
C1 C2 1.372(15) . ?
C2 C3 1.389(16) . ?
C2 H2 0.9500 . ?
C3 C4 1.358(16) . ?
C3 H3 0.9500 . ?
C4 C5 1.354(15) . ?
C4 H4 0.9500 . ?
C5 C6 1.374(15) . ?
C5 H5 0.9500 . ?
C6 H6 0.9500 . ?
C7 C12 1.390(15) . ?
C7 C8 1.402(16) . ?
C8 C9 1.363(16) . ?
C8 H8 0.9500 . ?
C9 C10 1.366(19) . ?
C9 H9 0.9500 . ?
C10 C11 1.363(19) . ?
C10 H10 0.9500 . ?
C11 C12 1.368(17) . ?
C11 H11 0.9500 . ?
C12 H12 0.9500 . ?
C13 C18 1.389(15) . ?
C13 C14 1.410(14) . ?
C14 C15 1.393(16) . ?
C14 H14 0.9500 . ?
C15 C16 1.360(17) . ?
C15 H15 0.9500 . ?
C16 C17 1.369(15) . ?
C16 H16 0.9500 . ?
C17 C18 1.404(15) . ?
C17 H17 0.9500 . ?
C18 H18 0.9500 . ?
C19 C24 1.368(16) . ?
C19 C20 1.398(16) . ?
C20 C21 1.373(16) . ?
C20 H20 0.9500 . ?
C21 C22 1.375(18) . ?
C21 H21 0.9500 . ?
C22 C23 1.36(2) . ?
C22 H22 0.9500 . ?
C23 C24 1.387(18) . ?
C23 H23 0.9500 . ?
C24 H24 0.9500 . ?
C25 C30 1.384(14) . ?
C25 C26 1.400(13) . ?
C26 C27 1.372(14) . ?
C26 H26 0.9500 . ?
C27 C28 1.389(14) . ?
C27 H27 0.9500 . ?
C28 C29 1.365(15) . ?
C28 H28 0.9500 . ?
C29 C30 1.385(14) . ?
C29 H29 0.9500 . ?
C30 H30 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
O6 Cu1 O9 90.4(3) . . ?
O6 Cu1 O7 173.0(3) . 2_656 ?
O9 Cu1 O7 96.0(3) . 2_656 ?
O6 Cu1 O7 95.0(3) . . ?
O9 Cu1 O7 172.6(3) . . ?
O7 Cu1 O7 78.9(3) 2_656 . ?
O6 Si1 O5 110.9(4) . . ?
O6 Si1 O1 110.3(4) . . ?
O5 Si1 O1 107.0(4) . . ?
O6 Si1 C1 112.7(4) . . ?
O5 Si1 C1 107.2(4) . . ?
O1 Si1 C1 108.5(4) . . ?
O7 Si2 O1 108.2(4) . . ?
O7 Si2 O2 110.3(3) . . ?
O1 Si2 O2 109.5(4) . . ?
O7 Si2 C7 110.8(4) . . ?
O1 Si2 C7 109.4(4) . . ?
O2 Si2 C7 108.7(4) . . ?
O9 Si3 O3 112.3(4) 2_656 . ?
O9 Si3 O2 110.1(4) 2_656 . ?
O3 Si3 O2 107.8(4) . . ?
O9 Si3 C13 112.2(4) 2_656 . ?
O3 Si3 C13 105.7(4) . . ?
O2 Si3 C13 108.6(4) . . ?
O3 Si4 O4 111.1(4) . . ?
O3 Si4 O8 107.7(4) . 2_656 ?
O4 Si4 O8 108.2(4) . 2_656 ?
O3 Si4 C19 109.9(5) . . ?
O4 Si4 C19 109.1(4) . . ?
O8 Si4 C19 110.7(4) 2_656 . ?
O5 Si5 O4 109.5(4) . . ?
O5 Si5 O8 109.6(4) . . ?
O4 Si5 O8 108.1(4) . . ?
O5 Si5 C25 108.8(4) . . ?
O4 Si5 C25 112.3(4) . . ?
O8 Si5 C25 108.6(4) . . ?
O12 Na1 O11 85.3(5) . . ?
O12 Na1 O9 81.6(5) . . ?
O11 Na1 O9 158.2(5) . . ?
O12 Na1 O10 128.6(5) . . ?
O11 Na1 O10 113.0(5) . . ?
O9 Na1 O10 88.7(3) . . ?
O12 Na1 O12 75.1(6) . 5_666 ?
O11 Na1 O12 60.4(6) . 5_666 ?
O9 Na1 O12 99.3(5) . 5_666 ?
O10 Na1 O12 156.0(4) . 5_666 ?
O9 Na1 O12' 99.7(5) . . ?
O10 Na1 O12' 106.0(5) . . ?
O12 Na1 O6 125.6(6) . . ?
O11 Na1 O6 104.8(4) . . ?
O9 Na1 O6 69.9(2) . . ?
O10 Na1 O6 96.8(3) . . ?
O12 Na1 O6 65.6(4) 5_666 . ?
O12' Na1 O6 154.9(5) . . ?
O9 Na1 O11' 159.9(6) . . ?
O10 Na1 O11' 74.4(5) . . ?
O12' Na1 O11' 95.5(7) . . ?
O6 Na1 O11' 100.7(5) . . ?
Si2 O1 Si1 126.3(4) . . ?
Si3 O2 Si2 127.2(4) . . ?
Si4 O3 Si3 150.3(5) . . ?
Si5 O4 Si4 172.7(5) . . ?
Si5 O5 Si1 162.1(5) . . ?
Si1 O6 Cu1 117.2(4) . . ?
Si1 O6 Na1 125.0(4) . . ?
Cu1 O6 Na1 99.0(3) . . ?
Si2 O7 Cu1 127.9(4) . 2_656 ?
Si2 O7 Cu1 131.2(3) . . ?
Cu1 O7 Cu1 100.7(3) 2_656 . ?
Si4 O8 Si5 143.4(5) 2_656 . ?
Si3 O9 Cu1 123.6(4) 2_656 . ?
Si3 O9 Na1 129.5(4) 2_656 . ?
Cu1 O9 Na1 100.6(3) . . ?
Na1 O10 H10A 109.4 . . ?
Na1 O10 H10B 109.3 . . ?
H10A O10 H10B 109.5 . . ?
Na1 O11 H11A 108.7 . . ?
Na1 O11 H11B 109.6 . . ?
H11A O11 H11B 109.5 . . ?
Na1 O11' H11C 109.1 . . ?
Na1 O11' H11D 109.6 . . ?
H11C O11' H11D 109.5 . . ?
Na1 O12 Na1 104.9(6) . 5_666 ?
Na1 O12 H12A 110.9 . . ?
Na1 O12 H12A 110.7 5_666 . ?
Na1 O12 H12B 110.5 . . ?
Na1 O12 H12B 111.0 5_666 . ?
H12A O12 H12B 108.8 . . ?
Na1 O12' H12C 109.5 . . ?
Na1 O12' H12D 109.4 . . ?
H12C O12' H12D 109.5 . . ?
C6 C1 C2 117.2(10) . . ?
C6 C1 Si1 122.4(8) . . ?
C2 C1 Si1 120.4(8) . . ?
C1 C2 C3 121.3(11) . . ?
C1 C2 H2 119.4 . . ?
C3 C2 H2 119.4 . . ?
C4 C3 C2 119.7(11) . . ?
C4 C3 H3 120.2 . . ?
C2 C3 H3 120.2 . . ?
C5 C4 C3 119.8(10) . . ?
C5 C4 H4 120.1 . . ?
C3 C4 H4 120.1 . . ?
C4 C5 C6 120.0(10) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C1 C6 C5 122.0(10) . . ?
C1 C6 H6 119.0 . . ?
C5 C6 H6 119.0 . . ?
C12 C7 C8 116.4(11) . . ?
C12 C7 Si2 123.0(9) . . ?
C8 C7 Si2 120.6(8) . . ?
C9 C8 C7 121.2(12) . . ?
C9 C8 H8 119.4 . . ?
C7 C8 H8 119.4 . . ?
C8 C9 C10 119.8(14) . . ?
C8 C9 H9 120.1 . . ?
C10 C9 H9 120.1 . . ?
C11 C10 C9 121.4(12) . . ?
C11 C10 H10 119.3 . . ?
C9 C10 H10 119.3 . . ?
C10 C11 C12 118.5(12) . . ?
C10 C11 H11 120.8 . . ?
C12 C11 H11 120.8 . . ?
C11 C12 C7 122.7(12) . . ?
C11 C12 H12 118.7 . . ?
C7 C12 H12 118.7 . . ?
C18 C13 C14 117.4(10) . . ?
C18 C13 Si3 119.4(8) . . ?
C14 C13 Si3 123.2(8) . . ?
C15 C14 C13 120.6(10) . . ?
C15 C14 H14 119.7 . . ?
C13 C14 H14 119.7 . . ?
C16 C15 C14 120.8(11) . . ?
C16 C15 H15 119.6 . . ?
C14 C15 H15 119.6 . . ?
C15 C16 C17 120.1(11) . . ?
C15 C16 H16 120.0 . . ?
C17 C16 H16 120.0 . . ?
C16 C17 C18 120.2(10) . . ?
C16 C17 H17 119.9 . . ?
C18 C17 H17 119.9 . . ?
C13 C18 C17 120.9(10) . . ?
C13 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C24 C19 C20 116.6(10) . . ?
C24 C19 Si4 119.8(9) . . ?
C20 C19 Si4 123.6(8) . . ?
C21 C20 C19 121.9(11) . . ?
C21 C20 H20 119.0 . . ?
C19 C20 H20 119.0 . . ?
C20 C21 C22 119.2(12) . . ?
C20 C21 H21 120.4 . . ?
C22 C21 H21 120.4 . . ?
C23 C22 C21 120.8(13) . . ?
C23 C22 H22 119.6 . . ?
C21 C22 H22 119.6 . . ?
C22 C23 C24 119.0(13) . . ?
C22 C23 H23 120.5 . . ?
C24 C23 H23 120.5 . . ?
C19 C24 C23 122.5(12) . . ?
C19 C24 H24 118.8 . . ?
C23 C24 H24 118.8 . . ?
C30 C25 C26 117.2(9) . . ?
C30 C25 Si5 122.5(7) . . ?
C26 C25 Si5 120.4(8) . . ?
C27 C26 C25 121.8(10) . . ?
C27 C26 H26 119.1 . . ?
C25 C26 H26 119.1 . . ?
C26 C27 C28 119.3(10) . . ?
C26 C27 H27 120.4 . . ?
C28 C27 H27 120.4 . . ?
C29 C28 C27 120.2(10) . . ?
C29 C28 H28 119.9 . . ?
C27 C28 H28 119.9 . . ?
C28 C29 C30 119.9(11) . . ?
C28 C29 H29 120.0 . . ?
C30 C29 H29 120.0 . . ?
C25 C30 C29 121.5(10) . . ?
C25 C30 H30 119.2 . . ?
C29 C30 H30 119.2 . . ?

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
O7 Si2 O1 Si1 -6.5(6) . . . . ?
O2 Si2 O1 Si1 -126.7(5) . . . . ?
C7 Si2 O1 Si1 114.3(6) . . . . ?
O6 Si1 O1 Si2 -38.5(6) . . . . ?
O5 Si1 O1 Si2 82.2(6) . . . . ?
C1 Si1 O1 Si2 -162.4(5) . . . . ?
O9 Si3 O2 Si2 30.6(7) 2_656 . . . ?
O3 Si3 O2 Si2 -92.1(6) . . . . ?
C13 Si3 O2 Si2 153.8(5) . . . . ?
O7 Si2 O2 Si3 11.3(7) . . . . ?
O1 Si2 O2 Si3 130.3(5) . . . . ?
C7 Si2 O2 Si3 -110.3(6) . . . . ?
O4 Si4 O3 Si3 -65.0(10) . . . . ?
O8 Si4 O3 Si3 53.4(10) 2_656 . . . ?
C19 Si4 O3 Si3 174.1(9) . . . . ?
O9 Si3 O3 Si4 -35.7(10) 2_656 . . . ?
O2 Si3 O3 Si4 85.7(9) . . . . ?
C13 Si3 O3 Si4 -158.4(9) . . . . ?
O4 Si5 O5 Si1 64.8(18) . . . . ?
O8 Si5 O5 Si1 -53.6(18) . . . . ?
C25 Si5 O5 Si1 -172.1(16) . . . . ?
O6 Si1 O5 Si5 36.5(18) . . . . ?
O1 Si1 O5 Si5 -83.8(17) . . . . ?
C1 Si1 O5 Si5 159.9(16) . . . . ?
O5 Si1 O6 Cu1 -52.9(5) . . . . ?
O1 Si1 O6 Cu1 65.5(5) . . . . ?
C1 Si1 O6 Cu1 -173.0(4) . . . . ?
O5 Si1 O6 Na1 72.0(5) . . . . ?
O1 Si1 O6 Na1 -169.6(4) . . . . ?
C1 Si1 O6 Na1 -48.1(6) . . . . ?
O1 Si2 O7 Cu1 -155.8(4) . . . 2_656 ?
O2 Si2 O7 Cu1 -36.1(6) . . . 2_656 ?
C7 Si2 O7 Cu1 84.3(6) . . . 2_656 ?
O1 Si2 O7 Cu1 30.0(6) . . . . ?
O2 Si2 O7 Cu1 149.7(5) . . . . ?
C7 Si2 O7 Cu1 -89.9(6) . . . . ?
O5 Si5 O8 Si4 132.0(7) . . . 2_656 ?
O4 Si5 O8 Si4 12.7(9) . . . 2_656 ?
C25 Si5 O8 Si4 -109.3(8) . . . 2_656 ?
O6 Si1 C1 C6 -51.2(10) . . . . ?
O5 Si1 C1 C6 -173.5(9) . . . . ?
O1 Si1 C1 C6 71.2(10) . . . . ?
O6 Si1 C1 C2 130.4(9) . . . . ?
O5 Si1 C1 C2 8.2(10) . . . . ?
O1 Si1 C1 C2 -107.1(9) . . . . ?
O7 Si2 C7 C12 -167.2(8) . . . . ?
O1 Si2 C7 C12 73.6(9) . . . . ?
O2 Si2 C7 C12 -45.9(10) . . . . ?
O7 Si2 C7 C8 13.7(10) . . . . ?
O1 Si2 C7 C8 -105.5(9) . . . . ?
O2 Si2 C7 C8 135.0(8) . . . . ?
O9 Si3 C13 C18 -67.1(9) 2_656 . . . ?
O3 Si3 C13 C18 55.6(9) . . . . ?
O2 Si3 C13 C18 171.0(8) . . . . ?
O9 Si3 C13 C14 113.6(9) 2_656 . . . ?
O3 Si3 C13 C14 -123.7(9) . . . . ?
O2 Si3 C13 C14 -8.3(10) . . . . ?
O3 Si4 C19 C24 152.0(9) . . . . ?
O4 Si4 C19 C24 29.9(10) . . . . ?
O8 Si4 C19 C24 -89.1(10) 2_656 . . . ?
O3 Si4 C19 C20 -27.3(10) . . . . ?
O4 Si4 C19 C20 -149.4(8) . . . . ?
O8 Si4 C19 C20 91.6(9) 2_656 . . . ?
O5 Si5 C25 C30 139.4(8) . . . . ?
O4 Si5 C25 C30 -99.3(8) . . . . ?
O8 Si5 C25 C30 20.1(9) . . . . ?
O5 Si5 C25 C26 -41.1(8) . . . . ?
O4 Si5 C25 C26 80.2(8) . . . . ?
O8 Si5 C25 C26 -160.3(7) . . . . ?

_refine_diff_density_max         1.073
_refine_diff_density_min         -1.239
_refine_diff_density_rms         0.128

_shelxl_version_number           2014/6


# start Validation Reply Form
_vrf_THETM01_Cu810               
;
PROBLEM:  The value of sine(theta_max)/wavelength is less than 0.550
RESPONSE: The intensities of high-angle reflections were inaccurately 
          measured due to the very low crystal quality.
;

_vrf_PLAT341_Cu810               
;
PROBLEM: Low Bond Precision on  C-C Bonds  ... 0.01857 Ang. 
RESPONSE: The crystal quality is very low.
;

_vrf_PLAT420_Cu810               
;
PROBLEM: D-H Without Acceptor  O10 -- H10A ... Please Check 
         D-H Without Acceptor  O10 -- H10B ... Please Check 
         D-H Without Acceptor >O11 -->H11A ... Please Check 
         D-H Without Acceptor >O11 -->H11B ... Please Check 
         D-H Without Acceptor *O12'--*H12C ... Please Check
RESPONSE: The structure is carcass, and the proton acceptors are sterically
          unavailable. The two water molecules are strongly disordered.
;
####################################################################### 
# 
# 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_732
_database_code_depnum_ccdc_archive 'CCDC 1517972'
_audit_update_record             
;
2017-07-24 deposited with the CCDC.
2017-09-19 downloaded from the CCDC.
;

_vrf_PLAT220_732                 
;
PROBLEM: Non-Solvent Resd 1   C   Ueq(max)/Ueq(min) Range        6.1 Ratio
RESPONSE: This alert is related to coordinated MeCN molecules, their terminal
carbon atoms are characterized by pronounced anisotropic displacements. It
was decided to use anisotropic approximation to refine them. Alternative model
with splitting to two positions was proved to be unreliable  
;

_audit_creation_date             2016-08-17
_audit_creation_method           
;
Olex2 1.2
(compiled 2016.02.19 svn.r3266 for OlexSys, GUI svn.r5155)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         
'C80 H72 Cu4 N4 Na2 O24 Si12, 2(C9 H14 N), 4(C2 H3 N)'
_chemical_formula_sum            'C106 H112 Cu4 N10 Na2 O24 Si12'
_chemical_formula_weight         2547.27
_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'
Cu Cu 0.3201 1.2651 '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'
Na Na 0.0362 0.0249 '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           15
_space_group_name_H-M_alt        'C 1 2/c 1'
_space_group_name_Hall           '-C 2yc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y, -z+1/2'
'x+1/2, y+1/2, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y, z-1/2'
'-x+1/2, -y+1/2, -z'
'x+1/2, -y+1/2, z-1/2'

_cell_length_a                   20.3032(10)
_cell_length_b                   20.2902(10)
_cell_length_c                   29.2211(15)
_cell_angle_alpha                90
_cell_angle_beta                 101.7720(10)
_cell_angle_gamma                90
_cell_volume                     11784.6(10)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9951
_cell_measurement_temperature    120
_cell_measurement_theta_max      28.44
_cell_measurement_theta_min      2.16
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.914
_exptl_absorpt_correction_T_max  0.7457
_exptl_absorpt_correction_T_min  0.5848
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.0839 before and 0.0603 after correction.
The Ratio of minimum to maximum transmission is 0.7842.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.436
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             5264
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0773
_diffrn_reflns_av_unetI/netI     0.0616
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.998
_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       39
_diffrn_reflns_limit_l_min       -39
_diffrn_reflns_number            70369
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         28.700
_diffrn_reflns_theta_min         1.868
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX CCD area detector'
_diffrn_measurement_method       'ω and φ scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                11326
_reflns_number_total             15213
_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       'SAINT v8.27A (Bruker, 2012)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         1.320
_refine_diff_density_min         -0.519
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.077
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     714
_refine_ls_number_reflns         15213
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0838
_refine_ls_R_factor_gt           0.0566
_refine_ls_restrained_S_all      1.077
_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)+(0.0655P)²+23.7012P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1304
_refine_ls_wR_factor_ref         0.1410
_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. Others
 Fixed Sof: C37(0.5) H37A(0.5) H37B(0.5) H37C(0.5) C41(0.5) H41A(0.5)
 H41B(0.5) H41C(0.5) C39(0.5) H39A(0.5) H39B(0.5) H39C(0.5) C38(0.5) H38A(0.5)
 H38B(0.5) H38C(0.5) C42(0.5) H42A(0.5) H42B(0.5) H42C(0.5) C40(0.5) H40A(0.5)
 H40B(0.5) H40C(0.5)
3.a Me refined with riding coordinates:
 C37(H37A,H37B,H37C), C41(H41A,H41B,H41C), C39(H39A,H39B,H39C), C38(H38A,H38B,
 H38C), C42(H42A,H42B,H42C), C40(H40A,H40B,H40C)
3.b Aromatic/amide H refined with riding coordinates:
 C14(H14), C8(H8), C18(H18), C32(H32), C15(H15), C16(H16), C12(H12), C17(H17),
 C26(H26), C28(H28), C11(H11), C35(H35), C10(H10), C9(H9), C36(H36), C2(H2),
 C33(H33), C27(H27), C34(H34), C20(H20), C6(H6), C48(H48), C30(H30), C3(H3),
 C29(H29), C24(H24), C21(H21), C4(H4), C22(H22), C44(H44), C5(H5), C47(H47),
 C46(H46), C23(H23), C45(H45)
3.c Idealised Me refined as rotating group:
 C6S(H6SA,H6SB,H6SC), C2S(H2SA,H2SB,H2SC), C8S(H8SA,H8SB,H8SC), C4S(H4SA,H4SB,
 H4SC)
;
_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
Cu2 Cu 0.46116(2) 0.46878(2) 0.17628(2) 0.01289(9) Uani 1 1 d . . . . .
Cu1 Cu 0.56597(2) 0.36262(2) 0.21098(2) 0.01222(9) Uani 1 1 d . . . . .
Si4 Si 0.71180(4) 0.41798(4) 0.25796(3) 0.01306(17) Uani 1 1 d . . . . .
Si1 Si 0.49143(4) 0.21368(4) 0.29958(3) 0.01281(17) Uani 1 1 d . . . . .
Si3 Si 0.68821(4) 0.41092(4) 0.35663(3) 0.01321(17) Uani 1 1 d . . . . .
Si2 Si 0.57637(4) 0.32076(4) 0.34710(3) 0.01205(16) Uani 1 1 d . . . . .
Si5 Si 0.61685(4) 0.51042(4) 0.19990(3) 0.01333(17) Uani 1 1 d . . . . .
Si6 Si 0.51589(4) 0.61305(4) 0.19955(3) 0.01494(18) Uani 1 1 d . . . . .
Na1 Na 0.65267(6) 0.25946(6) 0.27415(4) 0.0184(3) Uani 1 1 d . . . . .
O9 O 0.62939(11) 0.46197(11) 0.35817(8) 0.0174(5) Uani 1 1 d . . . . .
O8 O 0.53014(11) 0.37317(10) 0.31327(8) 0.0157(4) Uani 1 1 d . . . . .
O2 O 0.56462(10) 0.24756(10) 0.32390(7) 0.0133(4) Uani 1 1 d . . . . .
O7 O 0.43342(11) 0.26777(10) 0.29310(8) 0.0159(4) Uani 1 1 d . . . . .
O5 O 0.55753(11) 0.45826(10) 0.20341(8) 0.0168(5) Uani 1 1 d . . . . .
O10 O 0.72955(10) 0.42341(11) 0.31484(7) 0.0154(4) Uani 1 1 d . . . . .
O3 O 0.65612(10) 0.33505(10) 0.34976(8) 0.0145(4) Uani 1 1 d . . . . .
O11 O 0.68398(10) 0.49169(10) 0.23880(8) 0.0149(4) Uani 1 1 d . . . . .
O6 O 0.46580(11) 0.56138(11) 0.16999(9) 0.0202(5) Uani 1 1 d . . . . .
O4 O 0.65888(10) 0.36162(10) 0.23898(8) 0.0159(4) Uani 1 1 d . . . . .
O1 O 0.5000 0.18155(15) 0.2500 0.0159(6) Uani 1 2 d S T P . .
O12 O 0.59415(11) 0.58482(10) 0.20992(8) 0.0167(5) Uani 1 1 d . . . . .
O13 O 0.5000 0.63247(16) 0.2500 0.0233(7) Uani 1 2 d S T P . .
N1 N 0.76772(17) 0.14126(16) 0.17268(11) 0.0308(7) Uani 1 1 d . . . . .
C25 C 0.63874(17) 0.50918(17) 0.14107(12) 0.0202(7) Uani 1 1 d . . . . .
C7 C 0.55577(17) 0.32073(16) 0.40637(12) 0.0199(7) Uani 1 1 d . . . . .
C31 C 0.51489(15) 0.69350(15) 0.16809(12) 0.0165(6) Uani 1 1 d . . . . .
C19 C 0.79273(15) 0.40586(16) 0.23838(11) 0.0154(6) Uani 1 1 d . . . . .
C13 C 0.75349(15) 0.40903(15) 0.41204(11) 0.0158(6) Uani 1 1 d . . . . .
C14 C 0.82240(17) 0.41572(19) 0.41337(13) 0.0255(8) Uani 1 1 d . . . . .
H14 H 0.8368 0.4247 0.3858 0.031 Uiso 1 1 calc R . . . .
C8 C 0.5880(2) 0.2783(2) 0.44145(13) 0.0323(9) Uani 1 1 d . . . . .
H8 H 0.6220 0.2507 0.4356 0.039 Uiso 1 1 calc R . . . .
C18 C 0.73453(17) 0.39586(19) 0.45453(12) 0.0263(8) Uani 1 1 d . . . . .
H18 H 0.6891 0.3915 0.4552 0.032 Uiso 1 1 calc R . . . .
C1 C 0.47871(16) 0.14318(16) 0.33759(12) 0.0189(7) Uani 1 1 d . . . . .
C32 C 0.47641(18) 0.70372(17) 0.12348(13) 0.0243(7) Uani 1 1 d . . . . .
H32 H 0.4511 0.6690 0.1082 0.029 Uiso 1 1 calc R . . . .
C15 C 0.87000(18) 0.4094(2) 0.45457(14) 0.0312(9) Uani 1 1 d . . . . .
H15 H 0.9155 0.4141 0.4543 0.037 Uiso 1 1 calc R . . . .
C16 C 0.84964(18) 0.3961(2) 0.49602(13) 0.0301(8) Uani 1 1 d . . . . .
H16 H 0.8813 0.3918 0.5238 0.036 Uiso 1 1 calc R . . . .
C12 C 0.50561(18) 0.36178(19) 0.41687(13) 0.0266(8) Uani 1 1 d . . . . .
H12 H 0.4835 0.3908 0.3942 0.032 Uiso 1 1 calc R . . . .
C43 C 0.74261(18) 0.19075(17) 0.13574(12) 0.0223(7) Uani 1 1 d . . . . .
C17 C 0.7819(2) 0.3892(2) 0.49575(13) 0.0336(9) Uani 1 1 d . . . . .
H17 H 0.7680 0.3801 0.5235 0.040 Uiso 1 1 calc R . . . .
C26 C 0.6257(2) 0.5628(2) 0.11090(14) 0.0347(9) Uani 1 1 d . . . . .
H26 H 0.6051 0.6000 0.1203 0.042 Uiso 1 1 calc R . . . .
C28 C 0.6742(2) 0.5075(2) 0.05290(14) 0.0375(10) Uani 1 1 d . . . . .
H28 H 0.6847 0.5060 0.0234 0.045 Uiso 1 1 calc R . . . .
C11 C 0.4882(2) 0.3602(2) 0.46024(15) 0.0376(10) Uani 1 1 d . . . . .
H11 H 0.4548 0.3882 0.4665 0.045 Uiso 1 1 calc R . . . .
N1S N 0.77140(18) 0.2476(2) 0.30792(16) 0.0514(11) Uani 1 1 d . . . . .
C35 C 0.5518(2) 0.80770(18) 0.16741(16) 0.0327(9) Uani 1 1 d . . . . .
H35 H 0.5779 0.8422 0.1822 0.039 Uiso 1 1 calc R . . . .
C10 C 0.5200(3) 0.3176(2) 0.49402(15) 0.0462(12) Uani 1 1 d . . . . .
H10 H 0.5078 0.3163 0.5230 0.055 Uiso 1 1 calc R . . . .
N3S N 0.6464(2) 0.6192(2) 0.46798(14) 0.0494(10) Uani 1 1 d . . . . .
C9 C 0.5702(3) 0.2764(2) 0.48494(15) 0.0480(12) Uani 1 1 d . . . . .
H9 H 0.5919 0.2476 0.5079 0.058 Uiso 1 1 calc R . . . .
N2S N 0.65766(19) 0.13601(19) 0.28977(17) 0.0479(10) Uani 1 1 d . . . . .
C36 C 0.55204(18) 0.74740(17) 0.18963(13) 0.0249(7) Uani 1 1 d . . . . .
H36 H 0.5776 0.7425 0.2197 0.030 Uiso 1 1 calc R . . . .
C2 C 0.4794(2) 0.1527(2) 0.38486(14) 0.0350(9) Uani 1 1 d . . . . .
H2 H 0.4828 0.1953 0.3969 0.042 Uiso 1 1 calc R . . . .
C33 C 0.4748(2) 0.76421(19) 0.10128(14) 0.0317(9) Uani 1 1 d . . . . .
H33 H 0.4483 0.7698 0.0716 0.038 Uiso 1 1 calc R . . . .
C27 C 0.6427(2) 0.5623(2) 0.06696(15) 0.0409(10) Uani 1 1 d . . . . .
H27 H 0.6329 0.5985 0.0472 0.049 Uiso 1 1 calc R . . . .
C34 C 0.5128(2) 0.81661(19) 0.12336(15) 0.0320(9) Uani 1 1 d . . . . .
H34 H 0.5119 0.8573 0.1085 0.038 Uiso 1 1 calc R . . . .
C20 C 0.80105(19) 0.3566(2) 0.20729(15) 0.0326(9) Uani 1 1 d . . . . .
H20 H 0.7658 0.3275 0.1968 0.039 Uiso 1 1 calc R . . . .
C6 C 0.4716(2) 0.07875(19) 0.32089(15) 0.0350(9) Uani 1 1 d . . . . .
H6 H 0.4695 0.0708 0.2893 0.042 Uiso 1 1 calc R . . . .
C48 C 0.7794(2) 0.2048(2) 0.10238(14) 0.0385(10) Uani 1 1 d . . . . .
H48 H 0.8209 0.1846 0.1035 0.046 Uiso 1 1 calc R . . . .
C5S C 0.6106(2) 0.5760(2) 0.45595(15) 0.0383(10) Uani 1 1 d . . . . .
C30 C 0.6713(3) 0.4559(2) 0.12606(14) 0.0410(11) Uani 1 1 d . . . . .
H30 H 0.6811 0.4192 0.1453 0.049 Uiso 1 1 calc R . . . .
C3 C 0.4750(2) 0.0999(3) 0.41464(16) 0.0512(14) Uani 1 1 d . . . . .
H3 H 0.4762 0.1075 0.4462 0.061 Uiso 1 1 calc R . . . .
C29 C 0.6896(3) 0.4561(2) 0.08264(16) 0.0476(12) Uani 1 1 d . . . . .
H29 H 0.7128 0.4203 0.0740 0.057 Uiso 1 1 calc R . . . .
C24 C 0.84667(19) 0.4480(2) 0.25274(16) 0.0350(10) Uani 1 1 d . . . . .
H24 H 0.8432 0.4816 0.2738 0.042 Uiso 1 1 calc R . . . .
C6S C 0.5640(3) 0.5215(2) 0.44224(16) 0.0456(11) Uani 1 1 d . . . . .
H6SA H 0.5828 0.4912 0.4232 0.068 Uiso 1 1 calc GR . . . .
H6SB H 0.5221 0.5382 0.4248 0.068 Uiso 1 1 calc GR . . . .
H6SC H 0.5564 0.4992 0.4697 0.068 Uiso 1 1 calc GR . . . .
C21 C 0.8609(2) 0.3492(2) 0.19115(16) 0.0396(10) Uani 1 1 d . . . . .
H21 H 0.8652 0.3155 0.1704 0.048 Uiso 1 1 calc R . . . .
C4 C 0.4691(2) 0.0375(3) 0.39770(19) 0.0543(15) Uani 1 1 d . . . . .
H4 H 0.4660 0.0024 0.4176 0.065 Uiso 1 1 calc R . . . .
C22 C 0.9132(2) 0.3919(2) 0.20601(16) 0.0373(10) Uani 1 1 d . . . . .
H22 H 0.9533 0.3873 0.1955 0.045 Uiso 1 1 calc R . . . .
C7S C 0.8822(3) 0.5818(3) 0.51123(18) 0.0520(13) Uani 1 1 d . . . . .
C3S C 0.6596(2) 0.0996(2) 0.31862(19) 0.0474(12) Uani 1 1 d . . . . .
N4S N 0.9362(3) 0.5838(3) 0.53105(19) 0.0799(17) Uani 1 1 d . . . . .
C44 C 0.6824(2) 0.2221(2) 0.13509(17) 0.0442(11) Uani 1 1 d . . . . .
H44 H 0.6583 0.2143 0.1584 0.053 Uiso 1 1 calc R . . . .
C1S C 0.7974(2) 0.2441(2) 0.34530(19) 0.0437(11) Uani 1 1 d . . . . .
C5 C 0.4676(3) 0.0259(2) 0.3508(2) 0.0538(14) Uani 1 1 d . . . . .
H5 H 0.4640 -0.0170 0.3393 0.065 Uiso 1 1 calc R . . . .
C47 C 0.7546(3) 0.2491(3) 0.06727(17) 0.0522(13) Uani 1 1 d . . . . .
H47 H 0.7798 0.2591 0.0449 0.063 Uiso 1 1 calc R . . . .
C46 C 0.6944(3) 0.2778(3) 0.0649(2) 0.0669(17) Uani 1 1 d . . . . .
H46 H 0.6770 0.3061 0.0404 0.080 Uiso 1 1 calc R . . . .
C23 C 0.9060(2) 0.4412(2) 0.2363(2) 0.0495(13) Uani 1 1 d . . . . .
H23 H 0.9412 0.4706 0.2461 0.059 Uiso 1 1 calc R . . . .
C45 C 0.6587(3) 0.2650(3) 0.0994(2) 0.0720(18) Uani 1 1 d . . . . .
H45 H 0.6177 0.2859 0.0984 0.086 Uiso 1 1 calc R . . . .
C2S C 0.8300(3) 0.2402(3) 0.3949(2) 0.0613(15) Uani 1 1 d . . . . .
H2SA H 0.8772 0.2494 0.3984 0.092 Uiso 1 1 calc GR . . . .
H2SB H 0.8242 0.1968 0.4065 0.092 Uiso 1 1 calc GR . . . .
H2SC H 0.8101 0.2719 0.4123 0.092 Uiso 1 1 calc GR . . . .
C8S C 0.8150(3) 0.5791(3) 0.4829(3) 0.081(2) Uani 1 1 d . . . . .
H8SA H 0.8146 0.6001 0.4534 0.121 Uiso 1 1 calc GR . . . .
H8SB H 0.7845 0.6015 0.4987 0.121 Uiso 1 1 calc GR . . . .
H8SC H 0.8014 0.5340 0.4778 0.121 Uiso 1 1 calc GR . . . .
C4S C 0.6629(4) 0.0513(4) 0.3569(2) 0.095(3) Uani 1 1 d . . . . .
H4SA H 0.6548 0.0079 0.3439 0.142 Uiso 1 1 calc GR . . . .
H4SB H 0.6295 0.0618 0.3747 0.142 Uiso 1 1 calc GR . . . .
H4SC H 0.7068 0.0528 0.3768 0.142 Uiso 1 1 calc GR . . . .
C37 C 0.7190(5) 0.0828(5) 0.1661(4) 0.051(2) Uiso 0.5 1 d . . . A 1
H37A H 0.6742 0.0983 0.1657 0.077 Uiso 0.5 1 calc R . . A 1
H37B H 0.7201 0.0612 0.1370 0.077 Uiso 0.5 1 calc R . . A 1
H37C H 0.7321 0.0522 0.1914 0.077 Uiso 0.5 1 calc R . . A 1
C41 C 0.7724(5) 0.1704(5) 0.2206(3) 0.046(2) Uiso 0.5 1 d . . . A 1
H41A H 0.7297 0.1890 0.2230 0.068 Uiso 0.5 1 calc R . . A 1
H41B H 0.7844 0.1366 0.2438 0.068 Uiso 0.5 1 calc R . . A 1
H41C H 0.8061 0.2043 0.2257 0.068 Uiso 0.5 1 calc R . . A 1
C39 C 0.8345(4) 0.1147(4) 0.1729(3) 0.0254(15) Uiso 0.5 1 d . . . A 1
H39A H 0.8462 0.0834 0.1979 0.038 Uiso 0.5 1 calc R . . A 1
H39B H 0.8346 0.0934 0.1436 0.038 Uiso 0.5 1 calc R . . A 1
H39C H 0.8668 0.1499 0.1775 0.038 Uiso 0.5 1 calc R . . A 1
C38 C 0.8042(5) 0.0858(5) 0.1569(4) 0.051(2) Uiso 0.5 1 d . . . A 2
H38A H 0.8293 0.1014 0.1346 0.077 Uiso 0.5 1 calc R . . A 2
H38B H 0.8344 0.0670 0.1832 0.077 Uiso 0.5 1 calc R . . A 2
H38C H 0.7726 0.0529 0.1427 0.077 Uiso 0.5 1 calc R . . A 2
C42 C 0.7265(5) 0.1313(5) 0.2060(4) 0.055(3) Uiso 0.5 1 d . . . A 2
H42A H 0.7067 0.1724 0.2122 0.082 Uiso 0.5 1 calc R . . A 2
H42B H 0.6916 0.1003 0.1938 0.082 Uiso 0.5 1 calc R . . A 2
H42C H 0.7535 0.1144 0.2344 0.082 Uiso 0.5 1 calc R . . A 2
C40 C 0.8344(6) 0.1773(6) 0.2052(4) 0.062(3) Uiso 0.5 1 d . . . A 2
H40A H 0.8667 0.1868 0.1863 0.093 Uiso 0.5 1 calc R . . A 2
H40B H 0.8209 0.2175 0.2179 0.093 Uiso 0.5 1 calc R . . A 2
H40C H 0.8541 0.1483 0.2303 0.093 Uiso 0.5 1 calc R . . A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cu2 Cu1 3.0523(5) . ?
Cu2 O9 1.912(2) 2_655 ?
Cu2 O8 1.966(2) 2_655 ?
Cu2 O5 1.967(2) . ?
Cu2 O6 1.892(2) . ?
Cu1 Na1 3.0919(13) . ?
Cu1 O8 1.947(2) 2_655 ?
Cu1 O7 1.928(2) 2_655 ?
Cu1 O5 1.957(2) . ?
Cu1 O4 1.897(2) . ?
Si4 Na1 3.4988(15) . ?
Si4 O10 1.631(2) . ?
Si4 O11 1.655(2) . ?
Si4 O4 1.590(2) . ?
Si4 C19 1.863(3) . ?
Si1 Na1 3.3898(15) 2_655 ?
Si1 O2 1.660(2) . ?
Si1 O7 1.593(2) . ?
Si1 O1 1.6300(15) . ?
Si1 C1 1.861(3) . ?
Si3 O9 1.588(2) . ?
Si3 O10 1.636(2) . ?
Si3 O3 1.668(2) . ?
Si3 C13 1.872(3) . ?
Si2 Na1 3.1367(15) . ?
Si2 O8 1.616(2) . ?
Si2 O2 1.630(2) . ?
Si2 O3 1.631(2) . ?
Si2 C7 1.863(3) . ?
Si5 O5 1.622(2) . ?
Si5 O11 1.632(2) . ?
Si5 O12 1.623(2) . ?
Si5 C25 1.861(3) . ?
Si6 O6 1.588(2) . ?
Si6 O12 1.658(2) . ?
Si6 O13 1.6206(12) . ?
Si6 C31 1.871(3) . ?
Na1 Si1 3.3899(15) 2_655 ?
Na1 O2 2.535(2) . ?
Na1 O7 2.354(2) 2_655 ?
Na1 O3 2.679(3) . ?
Na1 O4 2.328(2) . ?
Na1 N1S 2.423(4) . ?
Na1 N2S 2.544(4) . ?
O9 Cu2 1.912(2) 2_655 ?
O8 Cu2 1.966(2) 2_655 ?
O8 Cu1 1.947(2) 2_655 ?
O7 Cu1 1.928(2) 2_655 ?
O7 Na1 2.354(2) 2_655 ?
O1 Si1 1.6301(15) 2_655 ?
O13 Si6 1.6207(12) 2_655 ?
N1 C43 1.486(4) . ?
N1 C37 1.532(10) . ?
N1 C41 1.506(10) . ?
N1 C39 1.458(8) . ?
N1 C38 1.471(10) . ?
N1 C42 1.421(11) . ?
N1 C40 1.657(12) . ?
C25 C26 1.392(5) . ?
C25 C30 1.384(5) . ?
C7 C8 1.395(5) . ?
C7 C12 1.397(5) . ?
C31 C32 1.392(5) . ?
C31 C36 1.403(5) . ?
C19 C20 1.385(5) . ?
C19 C24 1.386(5) . ?
C13 C14 1.398(4) . ?
C13 C18 1.399(5) . ?
C14 H14 0.9300 . ?
C14 C15 1.387(5) . ?
C8 H8 0.9300 . ?
C8 C9 1.391(6) . ?
C18 H18 0.9300 . ?
C18 C17 1.387(5) . ?
C1 C2 1.392(5) . ?
C1 C6 1.393(5) . ?
C32 H32 0.9300 . ?
C32 C33 1.386(5) . ?
C15 H15 0.9300 . ?
C15 C16 1.384(5) . ?
C16 H16 0.9300 . ?
C16 C17 1.380(5) . ?
C12 H12 0.9300 . ?
C12 C11 1.384(5) . ?
C43 C48 1.374(5) . ?
C43 C44 1.375(5) . ?
C17 H17 0.9300 . ?
C26 H26 0.9300 . ?
C26 C27 1.396(6) . ?
C28 H28 0.9300 . ?
C28 C27 1.387(6) . ?
C28 C29 1.352(6) . ?
C11 H11 0.9300 . ?
C11 C10 1.371(7) . ?
N1S C1S 1.114(6) . ?
C35 H35 0.9300 . ?
C35 C36 1.385(5) . ?
C35 C34 1.379(6) . ?
C10 H10 0.9300 . ?
C10 C9 1.385(7) . ?
N3S C5S 1.146(6) . ?
C9 H9 0.9300 . ?
N2S C3S 1.116(6) . ?
C36 H36 0.9300 . ?
C2 H2 0.9300 . ?
C2 C3 1.394(6) . ?
C33 H33 0.9300 . ?
C33 C34 1.392(6) . ?
C27 H27 0.9300 . ?
C34 H34 0.9300 . ?
C20 H20 0.9300 . ?
C20 C21 1.399(5) . ?
C6 H6 0.9300 . ?
C6 C5 1.397(6) . ?
C48 H48 0.9300 . ?
C48 C47 1.379(6) . ?
C5S C6S 1.458(6) . ?
C30 H30 0.9300 . ?
C30 C29 1.393(6) . ?
C3 H3 0.9300 . ?
C3 C4 1.357(8) . ?
C29 H29 0.9300 . ?
C24 H24 0.9300 . ?
C24 C23 1.393(5) . ?
C6S H6SA 0.9600 . ?
C6S H6SB 0.9600 . ?
C6S H6SC 0.9600 . ?
C21 H21 0.9300 . ?
C21 C22 1.371(6) . ?
C4 H4 0.9300 . ?
C4 C5 1.384(8) . ?
C22 H22 0.9300 . ?
C22 C23 1.362(6) . ?
C7S N4S 1.131(7) . ?
C7S C8S 1.445(7) . ?
C3S C4S 1.477(8) . ?
C44 H44 0.9300 . ?
C44 C45 1.367(7) . ?
C1S C2S 1.467(7) . ?
C5 H5 0.9300 . ?
C47 H47 0.9300 . ?
C47 C46 1.342(8) . ?
C46 H46 0.9300 . ?
C46 C45 1.382(9) . ?
C23 H23 0.9300 . ?
C45 H45 0.9300 . ?
C2S H2SA 0.9600 . ?
C2S H2SB 0.9600 . ?
C2S H2SC 0.9600 . ?
C8S H8SA 0.9600 . ?
C8S H8SB 0.9600 . ?
C8S H8SC 0.9600 . ?
C4S H4SA 0.9600 . ?
C4S H4SB 0.9600 . ?
C4S H4SC 0.9600 . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C41 H41A 0.9600 . ?
C41 H41B 0.9600 . ?
C41 H41C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?

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
O9 Cu2 Cu1 130.84(7) 2_655 . ?
O9 Cu2 O8 93.24(9) 2_655 2_655 ?
O9 Cu2 O5 167.06(10) 2_655 . ?
O8 Cu2 Cu1 38.52(6) 2_655 . ?
O8 Cu2 O5 77.28(9) 2_655 . ?
O5 Cu2 Cu1 38.81(6) . . ?
O6 Cu2 Cu1 133.47(7) . . ?
O6 Cu2 O9 94.72(9) . 2_655 ?
O6 Cu2 O8 171.97(9) . 2_655 ?
O6 Cu2 O5 94.69(9) . . ?
Cu2 Cu1 Na1 161.71(3) . . ?
O8 Cu1 Cu2 38.97(6) 2_655 . ?
O8 Cu1 Na1 134.26(7) 2_655 . ?
O8 Cu1 O5 77.97(9) 2_655 . ?
O7 Cu1 Cu2 134.16(6) 2_655 . ?
O7 Cu1 Na1 49.56(7) 2_655 . ?
O7 Cu1 O8 96.08(9) 2_655 2_655 ?
O7 Cu1 O5 169.83(9) 2_655 . ?
O5 Cu1 Cu2 39.05(6) . . ?
O5 Cu1 Na1 139.90(7) . . ?
O4 Cu1 Cu2 135.67(7) . . ?
O4 Cu1 Na1 48.73(7) . . ?
O4 Cu1 O8 173.06(9) . 2_655 ?
O4 Cu1 O7 89.86(9) . 2_655 ?
O4 Cu1 O5 96.65(9) . . ?
O10 Si4 Na1 86.27(8) . . ?
O10 Si4 O11 105.83(12) . . ?
O10 Si4 C19 107.25(13) . . ?
O11 Si4 Na1 140.66(8) . . ?
O11 Si4 C19 106.08(13) . . ?
O4 Si4 Na1 32.82(8) . . ?
O4 Si4 O10 113.41(12) . . ?
O4 Si4 O11 111.85(12) . . ?
O4 Si4 C19 111.94(13) . . ?
C19 Si4 Na1 105.58(10) . . ?
O2 Si1 Na1 137.72(8) . 2_655 ?
O2 Si1 C1 106.49(13) . . ?
O7 Si1 Na1 38.21(8) . 2_655 ?
O7 Si1 O2 109.96(11) . . ?
O7 Si1 O1 112.36(11) . . ?
O7 Si1 C1 114.29(14) . . ?
O1 Si1 Na1 77.27(5) . 2_655 ?
O1 Si1 O2 107.31(9) . . ?
O1 Si1 C1 106.02(15) . . ?
C1 Si1 Na1 112.52(10) . 2_655 ?
O9 Si3 O10 115.04(12) . . ?
O9 Si3 O3 109.13(11) . . ?
O9 Si3 C13 113.11(13) . . ?
O10 Si3 O3 107.48(12) . . ?
O10 Si3 C13 105.56(13) . . ?
O3 Si3 C13 105.99(13) . . ?
O8 Si2 Na1 98.68(9) . . ?
O8 Si2 O2 109.13(12) . . ?
O8 Si2 O3 111.05(12) . . ?
O8 Si2 C7 110.88(14) . . ?
O2 Si2 Na1 53.60(8) . . ?
O2 Si2 O3 103.97(11) . . ?
O2 Si2 C7 110.17(13) . . ?
O3 Si2 Na1 58.65(8) . . ?
O3 Si2 C7 111.40(13) . . ?
C7 Si2 Na1 150.16(12) . . ?
O5 Si5 O11 109.24(12) . . ?
O5 Si5 O12 110.72(12) . . ?
O5 Si5 C25 111.70(14) . . ?
O11 Si5 C25 108.51(14) . . ?
O12 Si5 O11 108.58(12) . . ?
O12 Si5 C25 108.01(14) . . ?
O6 Si6 O12 110.79(12) . . ?
O6 Si6 O13 115.53(12) . . ?
O6 Si6 C31 111.54(14) . . ?
O12 Si6 C31 107.76(13) . . ?
O13 Si6 O12 106.20(10) . . ?
O13 Si6 C31 104.51(15) . . ?
Cu1 Na1 Si4 57.74(3) . . ?
Cu1 Na1 Si1 59.58(3) . 2_655 ?
Cu1 Na1 Si2 80.64(3) . . ?
Si1 Na1 Si4 116.19(4) 2_655 . ?
Si2 Na1 Si4 87.59(4) . . ?
Si2 Na1 Si1 93.37(4) . 2_655 ?
O2 Na1 Cu1 91.41(6) . . ?
O2 Na1 Si4 117.81(6) . . ?
O2 Na1 Si1 73.76(6) . 2_655 ?
O2 Na1 Si2 31.16(5) . . ?
O2 Na1 O3 58.97(7) . . ?
O2 Na1 N2S 79.07(11) . . ?
O7 Na1 Cu1 38.56(6) 2_655 . ?
O7 Na1 Si4 92.19(7) 2_655 . ?
O7 Na1 Si1 24.73(6) 2_655 2_655 ?
O7 Na1 Si2 98.82(7) 2_655 . ?
O7 Na1 O2 89.72(8) 2_655 . ?
O7 Na1 O3 122.51(8) 2_655 . ?
O7 Na1 N1S 148.70(14) 2_655 . ?
O7 Na1 N2S 102.47(12) 2_655 . ?
O3 Na1 Cu1 91.19(6) . . ?
O3 Na1 Si4 68.48(5) . . ?
O3 Na1 Si1 123.71(6) . 2_655 ?
O3 Na1 Si2 31.33(5) . . ?
O4 Na1 Cu1 37.76(6) . . ?
O4 Na1 Si4 21.72(6) . . ?
O4 Na1 Si1 94.64(7) . 2_655 ?
O4 Na1 Si2 91.47(7) . . ?
O4 Na1 O2 116.48(9) . . ?
O4 Na1 O7 70.47(8) . 2_655 ?
O4 Na1 O3 81.93(8) . . ?
O4 Na1 N1S 97.42(13) . . ?
O4 Na1 N2S 162.14(13) . . ?
N1S Na1 Cu1 135.09(12) . . ?
N1S Na1 Si4 78.81(11) . . ?
N1S Na1 Si1 152.81(11) . 2_655 ?
N1S Na1 Si2 110.53(12) . . ?
N1S Na1 O2 121.08(13) . . ?
N1S Na1 O3 82.20(12) . . ?
N1S Na1 N2S 80.18(14) . . ?
N2S Na1 Cu1 140.40(11) . . ?
N2S Na1 Si4 157.97(10) . . ?
N2S Na1 Si1 80.90(10) . 2_655 ?
N2S Na1 Si2 106.00(11) . . ?
N2S Na1 O3 114.98(12) . . ?
Si3 O9 Cu2 132.83(14) . 2_655 ?
Cu1 O8 Cu2 102.51(10) 2_655 2_655 ?
Si2 O8 Cu2 122.13(13) . 2_655 ?
Si2 O8 Cu1 124.35(13) . 2_655 ?
Si1 O2 Na1 117.93(11) . . ?
Si2 O2 Si1 126.71(13) . . ?
Si2 O2 Na1 95.24(10) . . ?
Cu1 O7 Na1 91.88(9) 2_655 2_655 ?
Si1 O7 Cu1 132.93(13) . 2_655 ?
Si1 O7 Na1 117.06(12) . 2_655 ?
Cu1 O5 Cu2 102.14(10) . . ?
Si5 O5 Cu2 126.44(13) . . ?
Si5 O5 Cu1 127.24(13) . . ?
Si4 O10 Si3 135.20(14) . . ?
Si3 O3 Na1 124.86(11) . . ?
Si2 O3 Si3 121.97(13) . . ?
Si2 O3 Na1 90.01(10) . . ?
Si5 O11 Si4 128.68(14) . . ?
Si6 O6 Cu2 129.94(14) . . ?
Cu1 O4 Na1 93.51(9) . . ?
Si4 O4 Cu1 133.21(13) . . ?
Si4 O4 Na1 125.46(13) . . ?
Si1 O1 Si1 132.8(2) . 2_655 ?
Si5 O12 Si6 125.84(14) . . ?
Si6 O13 Si6 151.9(2) . 2_655 ?
C43 N1 C37 108.4(5) . . ?
C43 N1 C41 110.9(4) . . ?
C43 N1 C40 103.8(5) . . ?
C41 N1 C37 109.8(6) . . ?
C39 N1 C43 115.7(4) . . ?
C39 N1 C37 106.9(5) . . ?
C39 N1 C41 105.0(5) . . ?
C38 N1 C43 114.1(5) . . ?
C38 N1 C40 96.4(6) . . ?
C42 N1 C43 115.5(5) . . ?
C42 N1 C38 120.6(7) . . ?
C42 N1 C40 101.3(6) . . ?
C26 C25 Si5 121.6(3) . . ?
C30 C25 Si5 121.5(3) . . ?
C30 C25 C26 116.8(3) . . ?
C8 C7 Si2 121.5(3) . . ?
C8 C7 C12 117.4(3) . . ?
C12 C7 Si2 121.1(3) . . ?
C32 C31 Si6 122.5(2) . . ?
C32 C31 C36 116.8(3) . . ?
C36 C31 Si6 120.6(3) . . ?
C20 C19 Si4 122.0(2) . . ?
C20 C19 C24 116.8(3) . . ?
C24 C19 Si4 121.2(3) . . ?
C14 C13 Si3 123.4(3) . . ?
C14 C13 C18 116.7(3) . . ?
C18 C13 Si3 119.8(2) . . ?
C13 C14 H14 119.0 . . ?
C15 C14 C13 122.1(3) . . ?
C15 C14 H14 119.0 . . ?
C7 C8 H8 119.4 . . ?
C9 C8 C7 121.1(4) . . ?
C9 C8 H8 119.4 . . ?
C13 C18 H18 119.3 . . ?
C17 C18 C13 121.4(3) . . ?
C17 C18 H18 119.3 . . ?
C2 C1 Si1 120.8(3) . . ?
C2 C1 C6 117.2(3) . . ?
C6 C1 Si1 122.0(3) . . ?
C31 C32 H32 119.1 . . ?
C33 C32 C31 121.7(3) . . ?
C33 C32 H32 119.1 . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.9(3) . . ?
C16 C15 H15 120.1 . . ?
C15 C16 H16 120.3 . . ?
C17 C16 C15 119.3(3) . . ?
C17 C16 H16 120.3 . . ?
C7 C12 H12 119.3 . . ?
C11 C12 C7 121.4(4) . . ?
C11 C12 H12 119.3 . . ?
C48 C43 N1 120.0(3) . . ?
C48 C43 C44 120.4(4) . . ?
C44 C43 N1 119.7(3) . . ?
C18 C17 H17 119.7 . . ?
C16 C17 C18 120.6(4) . . ?
C16 C17 H17 119.7 . . ?
C25 C26 H26 119.1 . . ?
C25 C26 C27 121.7(4) . . ?
C27 C26 H26 119.1 . . ?
C27 C28 H28 120.4 . . ?
C29 C28 H28 120.4 . . ?
C29 C28 C27 119.2(4) . . ?
C12 C11 H11 119.9 . . ?
C10 C11 C12 120.2(4) . . ?
C10 C11 H11 119.9 . . ?
C1S N1S Na1 129.7(4) . . ?
C36 C35 H35 120.0 . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C36 120.0(4) . . ?
C11 C10 H10 120.0 . . ?
C11 C10 C9 120.0(4) . . ?
C9 C10 H10 120.0 . . ?
C8 C9 H9 120.1 . . ?
C10 C9 C8 119.8(4) . . ?
C10 C9 H9 120.1 . . ?
C3S N2S Na1 141.4(4) . . ?
C31 C36 H36 119.1 . . ?
C35 C36 C31 121.9(3) . . ?
C35 C36 H36 119.1 . . ?
C1 C2 H2 119.2 . . ?
C1 C2 C3 121.6(4) . . ?
C3 C2 H2 119.2 . . ?
C32 C33 H33 119.9 . . ?
C32 C33 C34 120.1(4) . . ?
C34 C33 H33 119.9 . . ?
C26 C27 H27 120.2 . . ?
C28 C27 C26 119.6(4) . . ?
C28 C27 H27 120.2 . . ?
C35 C34 C33 119.4(3) . . ?
C35 C34 H34 120.3 . . ?
C33 C34 H34 120.3 . . ?
C19 C20 H20 119.0 . . ?
C19 C20 C21 121.9(3) . . ?
C21 C20 H20 119.0 . . ?
C1 C6 H6 119.4 . . ?
C1 C6 C5 121.1(4) . . ?
C5 C6 H6 119.4 . . ?
C43 C48 H48 120.2 . . ?
C43 C48 C47 119.5(4) . . ?
C47 C48 H48 120.2 . . ?
N3S C5S C6S 177.8(5) . . ?
C25 C30 H30 119.4 . . ?
C25 C30 C29 121.3(4) . . ?
C29 C30 H30 119.4 . . ?
C2 C3 H3 119.9 . . ?
C4 C3 C2 120.1(5) . . ?
C4 C3 H3 119.9 . . ?
C28 C29 C30 121.2(4) . . ?
C28 C29 H29 119.4 . . ?
C30 C29 H29 119.4 . . ?
C19 C24 H24 119.3 . . ?
C19 C24 C23 121.3(4) . . ?
C23 C24 H24 119.3 . . ?
C5S C6S H6SA 109.5 . . ?
C5S C6S H6SB 109.5 . . ?
C5S C6S H6SC 109.5 . . ?
H6SA C6S H6SB 109.5 . . ?
H6SA C6S H6SC 109.5 . . ?
H6SB C6S H6SC 109.5 . . ?
C20 C21 H21 120.1 . . ?
C22 C21 C20 119.8(4) . . ?
C22 C21 H21 120.1 . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.1(4) . . ?
C5 C4 H4 119.9 . . ?
C21 C22 H22 120.3 . . ?
C23 C22 C21 119.4(4) . . ?
C23 C22 H22 120.3 . . ?
N4S C7S C8S 175.9(7) . . ?
N2S C3S C4S 179.4(6) . . ?
C43 C44 H44 120.7 . . ?
C45 C44 C43 118.6(5) . . ?
C45 C44 H44 120.7 . . ?
N1S C1S C2S 178.4(6) . . ?
C6 C5 H5 120.1 . . ?
C4 C5 C6 119.8(5) . . ?
C4 C5 H5 120.1 . . ?
C48 C47 H47 119.6 . . ?
C46 C47 C48 120.8(5) . . ?
C46 C47 H47 119.6 . . ?
C47 C46 H46 120.4 . . ?
C47 C46 C45 119.2(5) . . ?
C45 C46 H46 120.4 . . ?
C24 C23 H23 119.6 . . ?
C22 C23 C24 120.8(4) . . ?
C22 C23 H23 119.6 . . ?
C44 C45 C46 121.4(5) . . ?
C44 C45 H45 119.3 . . ?
C46 C45 H45 119.3 . . ?
C1S C2S H2SA 109.5 . . ?
C1S C2S H2SB 109.5 . . ?
C1S C2S H2SC 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
C7S C8S H8SA 109.5 . . ?
C7S C8S H8SB 109.5 . . ?
C7S C8S H8SC 109.5 . . ?
H8SA C8S H8SB 109.5 . . ?
H8SA C8S H8SC 109.5 . . ?
H8SB C8S H8SC 109.5 . . ?
C3S C4S H4SA 109.5 . . ?
C3S C4S H4SB 109.5 . . ?
C3S C4S H4SC 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?
N1 C37 H37A 109.5 . . ?
N1 C37 H37B 109.5 . . ?
N1 C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N1 C41 H41A 109.5 . . ?
N1 C41 H41B 109.5 . . ?
N1 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
N1 C39 H39A 109.5 . . ?
N1 C39 H39B 109.5 . . ?
N1 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N1 C38 H38A 109.5 . . ?
N1 C38 H38B 109.5 . . ?
N1 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N1 C42 H42A 109.5 . . ?
N1 C42 H42B 109.5 . . ?
N1 C42 H42C 109.5 . . ?
H42A C42 H42B 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
N1 C40 H40A 109.5 . . ?
N1 C40 H40B 109.5 . . ?
N1 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 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
Cu2 Cu1 O4 Si4 6.7(2) . . . . ?
Cu2 Cu1 O4 Na1 155.42(5) . . . . ?
Cu1 Cu2 O6 Si6 -30.0(2) . . . . ?
Si4 C19 C20 C21 177.3(3) . . . . ?
Si4 C19 C24 C23 -176.6(4) . . . . ?
Si1 C1 C2 C3 -175.1(3) . . . . ?
Si1 C1 C6 C5 174.7(4) . . . . ?
Si3 C13 C14 C15 -175.3(3) . . . . ?
Si3 C13 C18 C17 175.2(3) . . . . ?
Si2 C7 C8 C9 -177.0(3) . . . . ?
Si2 C7 C12 C11 177.5(3) . . . . ?
Si5 C25 C26 C27 179.4(3) . . . . ?
Si5 C25 C30 C29 -177.8(4) . . . . ?
Si6 C31 C32 C33 178.1(3) . . . . ?
Si6 C31 C36 C35 -179.4(3) . . . . ?
Na1 Cu1 O4 Si4 -148.8(2) . . . . ?
Na1 Si4 O10 Si3 -51.32(19) . . . . ?
Na1 Si4 O11 Si5 -28.2(3) . . . . ?
Na1 Si4 O4 Cu1 140.5(3) . . . . ?
Na1 Si4 C19 C20 39.9(3) . . . . ?
Na1 Si4 C19 C24 -143.2(3) . . . . ?
Na1 Si1 O2 Si2 43.2(2) 2_655 . . . ?
Na1 Si1 O2 Na1 -78.46(15) 2_655 . . . ?
Na1 Si1 O7 Cu1 -121.7(2) 2_655 . . 2_655 ?
Na1 Si1 O1 Si1 66.10(3) 2_655 . . 2_655 ?
Na1 Si1 C1 C2 -106.8(3) 2_655 . . . ?
Na1 Si1 C1 C6 76.5(3) 2_655 . . . ?
Na1 Si2 O8 Cu2 -116.64(12) . . . 2_655 ?
Na1 Si2 O8 Cu1 105.71(13) . . . 2_655 ?
Na1 Si2 O2 Si1 -130.92(19) . . . . ?
Na1 Si2 O3 Si3 132.37(18) . . . . ?
Na1 Si2 C7 C8 6.5(4) . . . . ?
Na1 Si2 C7 C12 -171.21(19) . . . . ?
O9 Cu2 O6 Si6 160.78(19) 2_655 . . . ?
O9 Si3 O10 Si4 -68.1(2) . . . . ?
O9 Si3 O3 Si2 -1.7(2) . . . . ?
O9 Si3 O3 Na1 114.06(14) . . . . ?
O9 Si3 C13 C14 -128.1(3) . . . . ?
O9 Si3 C13 C18 56.5(3) . . . . ?
O8 Si2 O2 Si1 -44.2(2) . . . . ?
O8 Si2 O2 Na1 86.72(11) . . . . ?
O8 Si2 O3 Si3 44.96(19) . . . . ?
O8 Si2 O3 Na1 -87.42(11) . . . . ?
O8 Si2 C7 C8 178.4(3) . . . . ?
O8 Si2 C7 C12 0.7(3) . . . . ?
O2 Si1 O7 Cu1 22.5(2) . . . 2_655 ?
O2 Si1 O7 Na1 144.22(12) . . . 2_655 ?
O2 Si1 O1 Si1 -70.29(9) . . . 2_655 ?
O2 Si1 C1 C2 56.6(3) . . . . ?
O2 Si1 C1 C6 -120.1(3) . . . . ?
O2 Si2 O8 Cu2 -171.02(13) . . . 2_655 ?
O2 Si2 O8 Cu1 51.33(18) . . . 2_655 ?
O2 Si2 O3 Si3 162.19(14) . . . . ?
O2 Si2 O3 Na1 29.82(11) . . . . ?
O2 Si2 C7 C8 57.5(3) . . . . ?
O2 Si2 C7 C12 -120.3(3) . . . . ?
O7 Cu1 O4 Si4 -179.33(19) 2_655 . . . ?
O7 Cu1 O4 Na1 -30.57(9) 2_655 . . . ?
O7 Si1 O2 Si2 10.6(2) . . . . ?
O7 Si1 O2 Na1 -110.97(13) . . . . ?
O7 Si1 O1 Si1 50.69(9) . . . 2_655 ?
O7 Si1 C1 C2 -65.0(3) . . . . ?
O7 Si1 C1 C6 118.3(3) . . . . ?
O5 Cu2 O6 Si6 -28.1(2) . . . . ?
O5 Cu1 O4 Si4 8.5(2) . . . . ?
O5 Cu1 O4 Na1 157.26(9) . . . . ?
O5 Si5 O11 Si4 34.1(2) . . . . ?
O5 Si5 O12 Si6 -28.5(2) . . . . ?
O5 Si5 C25 C26 113.0(3) . . . . ?
O5 Si5 C25 C30 -69.7(4) . . . . ?
O10 Si4 O11 Si5 -132.08(17) . . . . ?
O10 Si4 O4 Cu1 103.86(19) . . . . ?
O10 Si4 O4 Na1 -36.68(18) . . . . ?
O10 Si4 C19 C20 130.8(3) . . . . ?
O10 Si4 C19 C24 -52.2(3) . . . . ?
O10 Si3 O9 Cu2 80.7(2) . . . 2_655 ?
O10 Si3 O3 Si2 -127.11(15) . . . . ?
O10 Si3 O3 Na1 -11.32(16) . . . . ?
O10 Si3 C13 C14 -1.5(3) . . . . ?
O10 Si3 C13 C18 -176.9(3) . . . . ?
O3 Si3 O9 Cu2 -40.2(2) . . . 2_655 ?
O3 Si3 O10 Si4 53.7(2) . . . . ?
O3 Si3 C13 C14 112.4(3) . . . . ?
O3 Si3 C13 C18 -63.0(3) . . . . ?
O3 Si2 O8 Cu2 -56.98(17) . . . 2_655 ?
O3 Si2 O8 Cu1 165.37(13) . . . 2_655 ?
O3 Si2 O2 Si1 -162.77(15) . . . . ?
O3 Si2 O2 Na1 -31.85(12) . . . . ?
O3 Si2 C7 C8 -57.4(3) . . . . ?
O3 Si2 C7 C12 124.9(3) . . . . ?
O11 Si4 O10 Si3 90.6(2) . . . . ?
O11 Si4 O4 Cu1 -15.7(2) . . . . ?
O11 Si4 O4 Na1 -156.28(13) . . . . ?
O11 Si4 C19 C20 -116.4(3) . . . . ?
O11 Si4 C19 C24 60.5(3) . . . . ?
O11 Si5 O5 Cu2 164.29(14) . . . . ?
O11 Si5 O5 Cu1 -42.9(2) . . . . ?
O11 Si5 O12 Si6 -148.40(16) . . . . ?
O11 Si5 C25 C26 -126.6(3) . . . . ?
O11 Si5 C25 C30 50.8(4) . . . . ?
O6 Si6 O12 Si5 -10.0(2) . . . . ?
O6 Si6 O13 Si6 50.60(11) . . . 2_655 ?
O6 Si6 C31 C32 -2.6(3) . . . . ?
O6 Si6 C31 C36 175.4(3) . . . . ?
O4 Si4 O10 Si3 -32.4(2) . . . . ?
O4 Si4 O11 Si5 -8.1(2) . . . . ?
O4 Si4 C19 C20 5.8(3) . . . . ?
O4 Si4 C19 C24 -177.2(3) . . . . ?
O1 Si1 O2 Si2 133.13(17) . . . . ?
O1 Si1 O2 Na1 11.52(16) . . . . ?
O1 Si1 O7 Cu1 -96.94(19) . . . 2_655 ?
O1 Si1 O7 Na1 24.77(16) . . . 2_655 ?
O1 Si1 C1 C2 170.7(3) . . . . ?
O1 Si1 C1 C6 -6.1(3) . . . . ?
O12 Si5 O5 Cu2 44.8(2) . . . . ?
O12 Si5 O5 Cu1 -162.43(15) . . . . ?
O12 Si5 O11 Si4 154.96(16) . . . . ?
O12 Si5 C25 C26 -9.0(3) . . . . ?
O12 Si5 C25 C30 168.3(3) . . . . ?
O12 Si6 O6 Cu2 43.1(2) . . . . ?
O12 Si6 O13 Si6 -72.66(9) . . . 2_655 ?
O12 Si6 C31 C32 119.3(3) . . . . ?
O12 Si6 C31 C36 -62.7(3) . . . . ?
O13 Si6 O6 Cu2 -77.8(2) . . . . ?
O13 Si6 O12 Si5 116.18(19) . . . . ?
O13 Si6 C31 C32 -128.1(3) . . . . ?
O13 Si6 C31 C36 49.9(3) . . . . ?
N1 C43 C48 C47 177.7(4) . . . . ?
N1 C43 C44 C45 -176.8(5) . . . . ?
C25 Si5 O5 Cu2 -75.7(2) . . . . ?
C25 Si5 O5 Cu1 77.1(2) . . . . ?
C25 Si5 O11 Si4 -87.9(2) . . . . ?
C25 Si5 O12 Si6 94.1(2) . . . . ?
C25 C26 C27 C28 -0.9(7) . . . . ?
C25 C30 C29 C28 -2.3(8) . . . . ?
C7 Si2 O8 Cu2 67.45(18) . . . 2_655 ?
C7 Si2 O8 Cu1 -70.21(18) . . . 2_655 ?
C7 Si2 O2 Si1 77.8(2) . . . . ?
C7 Si2 O2 Na1 -151.32(13) . . . . ?
C7 Si2 O3 Si3 -79.17(19) . . . . ?
C7 Si2 O3 Na1 148.45(12) . . . . ?
C7 C8 C9 C10 -0.5(7) . . . . ?
C7 C12 C11 C10 -0.4(6) . . . . ?
C31 Si6 O6 Cu2 163.10(17) . . . . ?
C31 Si6 O12 Si5 -132.28(18) . . . . ?
C31 Si6 O13 Si6 173.55(11) . . . 2_655 ?
C31 C32 C33 C34 0.6(6) . . . . ?
C19 Si4 O10 Si3 -156.5(2) . . . . ?
C19 Si4 O11 Si5 114.19(19) . . . . ?
C19 Si4 O4 Cu1 -134.62(18) . . . . ?
C19 Si4 O4 Na1 84.83(18) . . . . ?
C19 C20 C21 C22 -0.4(7) . . . . ?
C19 C24 C23 C22 -1.1(8) . . . . ?
C13 Si3 O9 Cu2 -157.88(17) . . . 2_655 ?
C13 Si3 O10 Si4 166.5(2) . . . . ?
C13 Si3 O3 Si2 120.38(17) . . . . ?
C13 Si3 O3 Na1 -123.82(14) . . . . ?
C13 C14 C15 C16 0.0(6) . . . . ?
C13 C18 C17 C16 0.6(6) . . . . ?
C14 C13 C18 C17 -0.5(5) . . . . ?
C14 C15 C16 C17 0.0(6) . . . . ?
C8 C7 C12 C11 -0.4(5) . . . . ?
C18 C13 C14 C15 0.3(5) . . . . ?
C1 Si1 O2 Si2 -113.68(19) . . . . ?
C1 Si1 O2 Na1 124.70(14) . . . . ?
C1 Si1 O7 Cu1 142.20(18) . . . 2_655 ?
C1 Si1 O7 Na1 -96.10(16) . . . 2_655 ?
C1 Si1 O1 Si1 176.20(11) . . . 2_655 ?
C1 C2 C3 C4 -0.9(7) . . . . ?
C1 C6 C5 C4 1.6(7) . . . . ?
C32 C31 C36 C35 -1.3(5) . . . . ?
C32 C33 C34 C35 -0.1(6) . . . . ?
C15 C16 C17 C18 -0.3(6) . . . . ?
C12 C7 C8 C9 0.8(6) . . . . ?
C12 C11 C10 C9 0.7(6) . . . . ?
C43 C48 C47 C46 -0.9(8) . . . . ?
C43 C44 C45 C46 -1.1(9) . . . . ?
C26 C25 C30 C29 -0.4(7) . . . . ?
C11 C10 C9 C8 -0.3(7) . . . . ?
C36 C31 C32 C33 0.0(5) . . . . ?
C36 C35 C34 C33 -1.1(6) . . . . ?
C2 C1 C6 C5 -2.1(6) . . . . ?
C2 C3 C4 C5 0.3(7) . . . . ?
C27 C28 C29 C30 3.3(8) . . . . ?
C34 C35 C36 C31 1.8(6) . . . . ?
C20 C19 C24 C23 0.5(6) . . . . ?
C20 C21 C22 C23 -0.2(7) . . . . ?
C6 C1 C2 C3 1.8(6) . . . . ?
C48 C43 C44 C45 3.1(7) . . . . ?
C48 C47 C46 C45 2.9(9) . . . . ?
C30 C25 C26 C27 1.9(6) . . . . ?
C3 C4 C5 C6 -0.6(8) . . . . ?
C29 C28 C27 C26 -1.7(7) . . . . ?
C24 C19 C20 C21 0.3(6) . . . . ?
C21 C22 C23 C24 0.9(8) . . . . ?
C44 C43 C48 C47 -2.1(7) . . . . ?
C47 C46 C45 C44 -1.9(10) . . . . ?
C37 N1 C43 C48 -114.8(6) . . . . ?
C37 N1 C43 C44 65.0(6) . . . . ?
C41 N1 C43 C48 124.6(5) . . . . ?
C41 N1 C43 C44 -55.6(6) . . . . ?
C39 N1 C43 C48 5.2(6) . . . . ?
C39 N1 C43 C44 -175.0(5) . . . . ?
C38 N1 C43 C48 -34.8(7) . . . . ?
C38 N1 C43 C44 145.1(6) . . . . ?
C42 N1 C43 C48 178.8(6) . . . . ?
C42 N1 C43 C44 -1.4(7) . . . . ?
C40 N1 C43 C48 68.9(6) . . . . ?
C40 N1 C43 C44 -111.3(6) . . . . ?

_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_640dppe
_database_code_depnum_ccdc_archive 'CCDC 1517969'
_audit_update_record             
;
2017-07-10 deposited with the CCDC.
2017-09-19 downloaded from the CCDC.
;
_audit_creation_date             2017-07-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C88 H108 Cu4 Na4 O32 S8 Si12'
_chemical_formula_sum            'C88 H108 Cu4 Na4 O32 S8 Si12'
_chemical_formula_weight         2617.42
_chemical_absolute_configuration ?
_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'
Cu Cu 0.3201 1.2651 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.0362 0.0249 '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'
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      orthorhombic
_space_group_IT_number           43
_space_group_name_H-M_alt        'F d d 2'
_space_group_name_Hall           'F 2 -2d'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, z'
'x+1/4, -y+1/4, z+1/4'
'-x+1/4, y+1/4, z+1/4'
'x, y+1/2, z+1/2'
'-x, -y+1/2, z+1/2'
'x+1/4, -y+3/4, z+3/4'
'-x+1/4, y+3/4, z+3/4'
'x+1/2, y, z+1/2'
'-x+1/2, -y, z+1/2'
'x+3/4, -y+1/4, z+3/4'
'-x+3/4, y+1/4, z+3/4'
'x+1/2, y+1/2, z'
'-x+1/2, -y+1/2, z'
'x+3/4, -y+3/4, z+1/4'
'-x+3/4, y+3/4, z+1/4'

_cell_length_a                   39.603(3)
_cell_length_b                   44.958(3)
_cell_length_c                   12.7721(9)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     22740(3)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9877
_cell_measurement_temperature    120
_cell_measurement_theta_max      30.47
_cell_measurement_theta_min      2.16
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    1.100
_exptl_absorpt_correction_T_max  0.7461
_exptl_absorpt_correction_T_min  0.5732
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.0676 before and 0.0462 after correction. The Ratio of minimum to maximum transmission is 0.7683. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.529
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             10784
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.26
_exptl_crystal_size_mid          0.22
_exptl_crystal_size_min          0.17
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0683
_diffrn_reflns_av_unetI/netI     0.0590
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       56
_diffrn_reflns_limit_h_min       -56
_diffrn_reflns_limit_k_max       64
_diffrn_reflns_limit_k_min       -64
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            75873
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        26.000
_diffrn_reflns_theta_max         30.629
_diffrn_reflns_theta_min         1.735
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.922
_reflns_Friedel_fraction_full    1.000
_reflns_Friedel_fraction_max     0.997
_reflns_number_gt                13919
_reflns_number_total             17419
_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       'SAINT v8.27A (Bruker, 2012)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_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    ?
_refine_diff_density_max         1.715
_refine_diff_density_min         -0.864
_refine_diff_density_rms         0.109
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.488(11)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     676
_refine_ls_number_reflns         17419
_refine_ls_number_restraints     1
_refine_ls_R_factor_all          0.0717
_refine_ls_R_factor_gt           0.0453
_refine_ls_restrained_S_all      1.060
_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)+(0.0589P)²+25.2396P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1012
_refine_ls_wR_factor_ref         0.1131
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.512(11)
 0.488(11)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3.a Aromatic/amide H refined with riding coordinates:
 C10(H10), C11(H11), C12(H12), C13(H13), C14(H14), C16(H16), C17(H17),
 C18(H18), C19(H19), C20(H20), C22(H22), C23(H23), C24(H24), C25(H25), C26(H26),
  C28(H28), C29(H29), C30(H30), C31(H31), C32(H32), C34(H34), C35(H35),
 C36(H36), C37(H37), C38(H38), C40(H40), C41(H41), C42(H42), C43(H43), C44(H44)
3.b Idealised Me refined as rotating group:
 C1(H1A,H1B,H1C), C2(H2A,H2B,H2C), C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C5(H5A,
 H5B,H5C), C6(H6A,H6B,H6C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C)
;
_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
Cu1 Cu 0.02584(2) 0.02496(2) 0.96408(4) 0.01179(11) Uani 1 1 d . . . . .
Cu2 Cu 0.02895(2) -0.02158(2) 1.27146(4) 0.01196(12) Uani 1 1 d . . . . .
S1 S 0.15412(3) 0.08757(3) 0.96593(13) 0.0268(3) Uani 1 1 d . . . . .
S2 S 0.05814(4) 0.15168(3) 1.09039(13) 0.0291(3) Uani 1 1 d . . . . .
S3 S 0.08700(3) -0.14375(3) 1.15347(12) 0.0257(3) Uani 1 1 d . . . . .
S4 S 0.16333(5) -0.08054(4) 1.24115(15) 0.0421(4) Uani 1 1 d . . . . .
Si1 Si -0.00687(3) 0.09013(3) 0.99814(10) 0.0125(2) Uani 1 1 d . . . . .
Si2 Si 0.10249(3) 0.00347(3) 0.99892(10) 0.0126(2) Uani 1 1 d . . . . .
Si3 Si -0.05284(3) 0.04158(3) 0.93019(10) 0.0116(2) Uani 1 1 d . . . . .
Si4 Si 0.10125(3) 0.00841(3) 1.23827(10) 0.0123(2) Uani 1 1 d . . . . .
Si5 Si 0.04588(3) 0.04801(3) 1.30474(10) 0.0116(2) Uani 1 1 d . . . . .
Si6 Si 0.00691(3) -0.08992(3) 1.23294(10) 0.0125(2) Uani 1 1 d . . . . .
Na1 Na 0.07506(5) 0.07209(4) 1.06993(17) 0.0203(4) Uani 1 1 d . . . . .
Na2 Na 0.08412(5) -0.06263(4) 1.16251(18) 0.0217(4) Uani 1 1 d . . . . .
O1 O 0.07590(11) 0.12343(8) 1.0601(4) 0.0335(10) Uani 1 1 d . . . . .
O2 O 0.02312(8) 0.06710(6) 0.9792(3) 0.0155(7) Uani 1 1 d . . . . .
O3 O 0.07418(8) 0.02675(7) 0.9673(3) 0.0146(6) Uani 1 1 d . . . . .
O4 O -0.02305(8) 0.01843(7) 0.9568(3) 0.0153(7) Uani 1 1 d . . . . .
O5 O -0.08810(8) 0.03115(7) 0.9851(3) 0.0149(6) Uani 1 1 d . . . . .
O6 O -0.04421(8) 0.07400(7) 0.9799(3) 0.0164(7) Uani 1 1 d . . . . .
O7 O 0.13423(10) 0.07299(8) 1.0518(4) 0.0311(9) Uani 1 1 d . . . . .
O8 O 0.08175(8) 0.04089(6) 1.2462(3) 0.0145(6) Uani 1 1 d . . . . .
O9 O 0.02017(8) 0.02112(7) 1.2818(3) 0.0144(7) Uani 1 1 d . . . . .
O10 O 0.11527(8) 0.00604(7) 1.1194(3) 0.0164(6) Uani 1 1 d . . . . .
O11 O 0.07702(8) -0.01815(7) 1.2712(3) 0.0159(7) Uani 1 1 d . . . . .
O12 O 0.03244(8) -0.06305(7) 1.2482(3) 0.0185(7) Uani 1 1 d . . . . .
O13 O -0.03234(8) -0.07893(7) 1.2535(3) 0.0142(6) Uani 1 1 d . . . . .
O14 O 0.00751(8) -0.10416(6) 1.1157(3) 0.0149(6) Uani 1 1 d . . . . .
O15 O 0.14234(10) -0.06139(11) 1.1725(4) 0.0374(10) Uani 1 1 d . . . . .
O16 O 0.09194(13) -0.11278(9) 1.1928(4) 0.0418(12) Uani 1 1 d . . . . .
C1 C 0.12435(18) 0.09622(16) 0.8638(5) 0.0418(15) Uani 1 1 d . . . . .
H1A H 0.1163 0.0777 0.8316 0.063 Uiso 1 1 calc GR . . . .
H1B H 0.1354 0.1085 0.8105 0.063 Uiso 1 1 calc GR . . . .
H1C H 0.1052 0.1071 0.8936 0.063 Uiso 1 1 calc GR . . . .
C2 C 0.16159(15) 0.12510(12) 1.0089(5) 0.0309(13) Uani 1 1 d . . . . .
H2A H 0.1403 0.1340 1.0325 0.046 Uiso 1 1 calc GR . . . .
H2B H 0.1708 0.1368 0.9508 0.046 Uiso 1 1 calc GR . . . .
H2C H 0.1778 0.1250 1.0669 0.046 Uiso 1 1 calc GR . . . .
C3 C 0.06682(16) 0.17731(13) 0.9872(6) 0.0381(15) Uani 1 1 d . . . . .
H3A H 0.0912 0.1782 0.9751 0.057 Uiso 1 1 calc GR . . . .
H3B H 0.0585 0.1971 1.0068 0.057 Uiso 1 1 calc GR . . . .
H3C H 0.0555 0.1707 0.9231 0.057 Uiso 1 1 calc GR . . . .
C4 C 0.0837(2) 0.16822(15) 1.1897(6) 0.052(2) Uani 1 1 d . . . . .
H4A H 0.0837 0.1554 1.2518 0.078 Uiso 1 1 calc GR . . . .
H4B H 0.0744 0.1878 1.2081 0.078 Uiso 1 1 calc GR . . . .
H4C H 0.1068 0.1706 1.1637 0.078 Uiso 1 1 calc GR . . . .
C5 C 0.19692(19) -0.05659(17) 1.2828(8) 0.058(2) Uani 1 1 d . . . . .
H5A H 0.2125 -0.0533 1.2243 0.087 Uiso 1 1 calc GR . . . .
H5B H 0.2091 -0.0659 1.3410 0.087 Uiso 1 1 calc GR . . . .
H5C H 0.1875 -0.0375 1.3057 0.087 Uiso 1 1 calc GR . . . .
C6 C 0.1422(2) -0.08318(15) 1.3634(6) 0.055(2) Uani 1 1 d . . . . .
H6A H 0.1368 -0.0632 1.3889 0.083 Uiso 1 1 calc GR . . . .
H6B H 0.1568 -0.0933 1.4141 0.083 Uiso 1 1 calc GR . . . .
H6C H 0.1212 -0.0945 1.3546 0.083 Uiso 1 1 calc GR . . . .
C7 C 0.11931(17) -0.14934(14) 1.0579(5) 0.0378(15) Uani 1 1 d . . . . .
H7A H 0.1135 -0.1385 0.9937 0.057 Uiso 1 1 calc GR . . . .
H7B H 0.1213 -0.1706 1.0423 0.057 Uiso 1 1 calc GR . . . .
H7C H 0.1409 -0.1420 1.0851 0.057 Uiso 1 1 calc GR . . . .
C8 C 0.10357(15) -0.16754(12) 1.2525(5) 0.0332(13) Uani 1 1 d . . . . .
H8A H 0.1259 -0.1604 1.2738 0.050 Uiso 1 1 calc GR . . . .
H8B H 0.1055 -0.1878 1.2250 0.050 Uiso 1 1 calc GR . . . .
H8C H 0.0884 -0.1675 1.3131 0.050 Uiso 1 1 calc GR . . . .
C9 C -0.00483(12) 0.12306(10) 0.9091(4) 0.0157(9) Uani 1 1 d . . . . .
C10 C -0.01834(13) 0.15069(11) 0.9391(4) 0.0200(10) Uani 1 1 d . . . . .
H10 H -0.0274 0.1530 1.0074 0.024 Uiso 1 1 calc R . . . .
C11 C -0.01864(13) 0.17482(11) 0.8704(5) 0.0239(11) Uani 1 1 d . . . . .
H11 H -0.0281 0.1932 0.8921 0.029 Uiso 1 1 calc R . . . .
C12 C -0.00533(14) 0.17205(11) 0.7714(5) 0.0269(11) Uani 1 1 d . . . . .
H12 H -0.0054 0.1885 0.7249 0.032 Uiso 1 1 calc R . . . .
C13 C 0.00825(16) 0.14500(12) 0.7396(5) 0.0303(12) Uani 1 1 d . . . . .
H13 H 0.0174 0.1429 0.6712 0.036 Uiso 1 1 calc R . . . .
C14 C 0.00844(14) 0.12076(11) 0.8089(5) 0.0247(11) Uani 1 1 d . . . . .
H14 H 0.0179 0.1024 0.7866 0.030 Uiso 1 1 calc R . . . .
C15 C -0.05903(12) 0.04480(10) 0.7864(4) 0.0156(9) Uani 1 1 d . . . . .
C16 C -0.09096(12) 0.04552(10) 0.7398(4) 0.0180(9) Uani 1 1 d . . . . .
H16 H -0.1104 0.0440 0.7828 0.022 Uiso 1 1 calc R . . . .
C17 C -0.09494(13) 0.04843(11) 0.6322(4) 0.0227(11) Uani 1 1 d . . . . .
H17 H -0.1169 0.0490 0.6025 0.027 Uiso 1 1 calc R . . . .
C18 C -0.06658(14) 0.05054(11) 0.5681(4) 0.0240(11) Uani 1 1 d . . . . .
H18 H -0.0692 0.0523 0.4944 0.029 Uiso 1 1 calc R . . . .
C19 C -0.03467(14) 0.05015(12) 0.6114(5) 0.0272(11) Uani 1 1 d . . . . .
H19 H -0.0153 0.0518 0.5678 0.033 Uiso 1 1 calc R . . . .
C20 C -0.03095(12) 0.04733(11) 0.7193(4) 0.0224(10) Uani 1 1 d . . . . .
H20 H -0.0089 0.0471 0.7484 0.027 Uiso 1 1 calc R . . . .
C21 C 0.14226(12) 0.00661(10) 0.9213(4) 0.0174(9) Uani 1 1 d . . . . .
C22 C 0.14283(15) 0.01607(11) 0.8169(5) 0.0254(11) Uani 1 1 d . . . . .
H22 H 0.1223 0.0212 0.7830 0.031 Uiso 1 1 calc R . . . .
C23 C 0.17338(17) 0.01806(14) 0.7619(6) 0.0389(16) Uani 1 1 d . . . . .
H23 H 0.1734 0.0247 0.6912 0.047 Uiso 1 1 calc R . . . .
C24 C 0.20321(17) 0.01051(13) 0.8094(7) 0.0447(19) Uani 1 1 d . . . . .
H24 H 0.2237 0.0115 0.7711 0.054 Uiso 1 1 calc R . . . .
C25 C 0.20351(15) 0.00145(14) 0.9123(6) 0.0398(17) Uani 1 1 d . . . . .
H25 H 0.2242 -0.0035 0.9455 0.048 Uiso 1 1 calc R . . . .
C26 C 0.17313(12) -0.00041(11) 0.9675(5) 0.0257(11) Uani 1 1 d . . . . .
H26 H 0.1735 -0.0066 1.0386 0.031 Uiso 1 1 calc R . . . .
C27 C 0.05204(11) 0.05295(10) 1.4482(4) 0.0152(9) Uani 1 1 d . . . . .
C28 C 0.05569(13) 0.02788(11) 1.5131(4) 0.0231(10) Uani 1 1 d . . . . .
H28 H 0.0550 0.0086 1.4825 0.028 Uiso 1 1 calc R . . . .
C29 C 0.06025(14) 0.03041(12) 1.6208(5) 0.0268(11) Uani 1 1 d . . . . .
H29 H 0.0628 0.0131 1.6627 0.032 Uiso 1 1 calc R . . . .
C30 C 0.06104(13) 0.05826(13) 1.6662(5) 0.0252(11) Uani 1 1 d . . . . .
H30 H 0.0640 0.0602 1.7397 0.030 Uiso 1 1 calc R . . . .
C31 C 0.05745(13) 0.08361(12) 1.6038(5) 0.0254(11) Uani 1 1 d . . . . .
H31 H 0.0581 0.1028 1.6349 0.031 Uiso 1 1 calc R . . . .
C32 C 0.05297(12) 0.08079(10) 1.4960(4) 0.0199(10) Uani 1 1 d . . . . .
H32 H 0.0505 0.0982 1.4544 0.024 Uiso 1 1 calc R . . . .
C33 C 0.13949(12) 0.01013(10) 1.3231(4) 0.0165(9) Uani 1 1 d . . . . .
C34 C 0.16932(12) 0.02375(12) 1.2899(4) 0.0227(11) Uani 1 1 d . . . . .
H34 H 0.1703 0.0327 1.2226 0.027 Uiso 1 1 calc R . . . .
C35 C 0.19800(14) 0.02430(13) 1.3554(5) 0.0307(13) Uani 1 1 d . . . . .
H35 H 0.2180 0.0339 1.3321 0.037 Uiso 1 1 calc R . . . .
C36 C 0.19732(14) 0.01113(13) 1.4521(5) 0.0310(13) Uani 1 1 d . . . . .
H36 H 0.2169 0.0112 1.4951 0.037 Uiso 1 1 calc R . . . .
C37 C 0.16776(14) -0.00232(12) 1.4870(5) 0.0275(11) Uani 1 1 d . . . . .
H37 H 0.1670 -0.0114 1.5540 0.033 Uiso 1 1 calc R . . . .
C38 C 0.13943(13) -0.00238(11) 1.4234(4) 0.0210(10) Uani 1 1 d . . . . .
H38 H 0.1192 -0.0112 1.4488 0.025 Uiso 1 1 calc R . . . .
C39 C 0.01631(12) -0.12068(10) 1.3262(4) 0.0170(9) Uani 1 1 d . . . . .
C40 C 0.01250(14) -0.15091(11) 1.3030(4) 0.0222(10) Uani 1 1 d . . . . .
H40 H 0.0047 -0.1569 1.2359 0.027 Uiso 1 1 calc R . . . .
C41 C 0.02021(16) -0.17235(12) 1.3787(5) 0.0318(13) Uani 1 1 d . . . . .
H41 H 0.0179 -0.1928 1.3620 0.038 Uiso 1 1 calc R . . . .
C42 C 0.03089(15) -0.16431(13) 1.4758(5) 0.0336(13) Uani 1 1 d . . . . .
H42 H 0.0359 -0.1791 1.5266 0.040 Uiso 1 1 calc R . . . .
C43 C 0.03435(16) -0.13476(14) 1.5002(5) 0.0348(14) Uani 1 1 d . . . . .
H43 H 0.0415 -0.1290 1.5682 0.042 Uiso 1 1 calc R . . . .
C44 C 0.02742(15) -0.11348(13) 1.4260(5) 0.0292(12) Uani 1 1 d . . . . .
H44 H 0.0304 -0.0931 1.4437 0.035 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
Cu1 Cu1 3.0375(10) 2 ?
Cu1 Na1 3.181(2) . ?
Cu1 O2 1.907(3) . ?
Cu1 O3 1.917(3) . ?
Cu1 O4 1.960(3) . ?
Cu1 O4 1.956(3) 2 ?
Cu2 Cu2 3.0037(10) 2 ?
Cu2 Na2 3.181(2) . ?
Cu2 O9 1.950(3) 2 ?
Cu2 O9 1.955(3) . ?
Cu2 O11 1.910(3) . ?
Cu2 O12 1.893(3) . ?
S1 O7 1.501(4) . ?
S1 C1 1.801(7) . ?
S1 C2 1.799(5) . ?
S2 O1 1.502(4) . ?
S2 C3 1.784(6) . ?
S2 C4 1.784(7) . ?
S3 O16 1.493(4) . ?
S3 C7 1.787(6) . ?
S3 C8 1.782(6) . ?
S4 O15 1.484(5) . ?
S4 C5 1.792(8) . ?
S4 C6 1.777(8) . ?
Si1 Na1 3.468(2) . ?
Si1 O2 1.594(3) . ?
Si1 O6 1.663(3) . ?
Si1 O14 1.629(4) 2 ?
Si1 C9 1.868(5) . ?
Si2 Na1 3.394(2) . ?
Si2 O3 1.586(3) . ?
Si2 O5 1.667(3) 2 ?
Si2 O10 1.624(4) . ?
Si2 C21 1.866(5) . ?
Si3 Na2 3.352(3) 2 ?
Si3 O4 1.609(3) . ?
Si3 O5 1.631(3) . ?
Si3 O6 1.626(3) . ?
Si3 C15 1.859(5) . ?
Si4 Na2 3.406(2) . ?
Si4 O8 1.655(3) . ?
Si4 O10 1.620(4) . ?
Si4 O11 1.589(3) . ?
Si4 C33 1.864(5) . ?
Si5 Na1 3.391(3) . ?
Si5 O8 1.637(3) . ?
Si5 O9 1.608(3) . ?
Si5 O13 1.627(3) 2 ?
Si5 C27 1.862(5) . ?
Si6 Na2 3.415(2) . ?
Si6 O12 1.587(3) . ?
Si6 O13 1.652(3) . ?
Si6 O14 1.628(4) . ?
Si6 C39 1.863(5) . ?
Na1 O1 2.312(4) . ?
Na1 O2 2.372(4) . ?
Na1 O3 2.424(4) . ?
Na1 O7 2.355(4) . ?
Na1 O8 2.666(4) . ?
Na1 O13 2.908(4) 2 ?
Na2 Si3 3.352(3) 2 ?
Na2 O5 2.677(4) 2 ?
Na2 O6 2.864(4) 2 ?
Na2 O11 2.451(4) . ?
Na2 O12 2.321(4) . ?
Na2 O15 2.310(5) . ?
Na2 O16 2.309(5) . ?
O4 Cu1 1.956(3) 2 ?
O5 Si2 1.667(3) 2 ?
O5 Na2 2.677(4) 2 ?
O6 Na2 2.864(4) 2 ?
O9 Cu2 1.950(3) 2 ?
O13 Si5 1.627(3) 2 ?
O13 Na1 2.908(4) 2 ?
O14 Si1 1.629(4) 2 ?
C9 C10 1.406(6) . ?
C9 C14 1.388(8) . ?
C10 C11 1.395(7) . ?
C11 C12 1.376(8) . ?
C12 C13 1.390(7) . ?
C13 C14 1.404(7) . ?
C15 C16 1.398(7) . ?
C15 C20 1.409(7) . ?
C16 C17 1.389(7) . ?
C17 C18 1.393(8) . ?
C18 C19 1.380(8) . ?
C19 C20 1.391(8) . ?
C21 C22 1.400(8) . ?
C21 C26 1.394(7) . ?
C22 C23 1.402(8) . ?
C23 C24 1.371(11) . ?
C24 C25 1.376(11) . ?
C25 C26 1.398(8) . ?
C27 C28 1.407(7) . ?
C27 C32 1.393(6) . ?
C28 C29 1.392(8) . ?
C29 C30 1.380(8) . ?
C30 C31 1.398(8) . ?
C31 C32 1.393(8) . ?
C33 C34 1.397(7) . ?
C33 C38 1.399(7) . ?
C34 C35 1.410(8) . ?
C35 C36 1.371(9) . ?
C36 C37 1.390(8) . ?
C37 C38 1.385(7) . ?
C39 C40 1.399(6) . ?
C39 C44 1.386(8) . ?
C40 C41 1.399(7) . ?
C41 C42 1.359(9) . ?
C42 C43 1.371(9) . ?
C43 C44 1.374(8) . ?

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
Cu1 Cu1 Na1 154.84(4) 2 . ?
O2 Cu1 Cu1 134.10(10) . 2 ?
O2 Cu1 Na1 47.92(10) . . ?
O2 Cu1 O3 90.72(13) . . ?
O2 Cu1 O4 95.61(13) . . ?
O2 Cu1 O4 172.83(14) . 2 ?
O3 Cu1 Cu1 134.75(9) . 2 ?
O3 Cu1 Na1 49.52(10) . . ?
O3 Cu1 O4 95.70(13) . 2 ?
O3 Cu1 O4 173.61(13) . . ?
O4 Cu1 Cu1 39.10(9) . 2 ?
O4 Cu1 Cu1 39.19(9) 2 2 ?
O4 Cu1 Na1 136.48(11) . . ?
O4 Cu1 Na1 135.99(11) 2 . ?
O4 Cu1 O4 78.03(14) 2 . ?
Cu2 Cu2 Na2 154.06(4) 2 . ?
O9 Cu2 Cu2 39.79(9) 2 2 ?
O9 Cu2 Cu2 39.65(9) . 2 ?
O9 Cu2 Na2 136.17(11) . . ?
O9 Cu2 Na2 136.15(11) 2 . ?
O9 Cu2 O9 78.90(14) 2 . ?
O11 Cu2 Cu2 135.14(9) . 2 ?
O11 Cu2 Na2 50.31(11) . . ?
O11 Cu2 O9 95.64(13) . . ?
O11 Cu2 O9 173.54(15) . 2 ?
O12 Cu2 Cu2 133.80(10) . 2 ?
O12 Cu2 Na2 46.34(11) . . ?
O12 Cu2 O9 172.11(15) . . ?
O12 Cu2 O9 95.40(13) . 2 ?
O12 Cu2 O11 90.35(13) . . ?
O7 S1 C1 106.3(3) . . ?
O7 S1 C2 105.8(3) . . ?
C2 S1 C1 97.3(3) . . ?
O1 S2 C3 105.4(3) . . ?
O1 S2 C4 105.7(3) . . ?
C3 S2 C4 98.4(3) . . ?
O16 S3 C7 105.5(3) . . ?
O16 S3 C8 105.8(3) . . ?
C8 S3 C7 97.9(3) . . ?
O15 S4 C5 104.0(3) . . ?
O15 S4 C6 107.1(3) . . ?
C6 S4 C5 97.5(4) . . ?
O2 Si1 Na1 36.02(13) . . ?
O2 Si1 O6 110.97(17) . . ?
O2 Si1 O14 113.75(19) . 2 ?
O2 Si1 C9 113.0(2) . . ?
O6 Si1 Na1 140.08(12) . . ?
O6 Si1 C9 107.37(19) . . ?
O14 Si1 Na1 82.02(12) 2 . ?
O14 Si1 O6 106.52(18) 2 . ?
O14 Si1 C9 104.77(19) 2 . ?
C9 Si1 Na1 107.81(15) . . ?
O3 Si2 Na1 40.71(13) . . ?
O3 Si2 O5 110.34(17) . 2 ?
O3 Si2 O10 114.50(19) . . ?
O3 Si2 C21 114.3(2) . . ?
O5 Si2 Na1 140.15(13) 2 . ?
O5 Si2 C21 107.62(19) 2 . ?
O10 Si2 Na1 77.40(12) . . ?
O10 Si2 O5 105.90(18) . 2 ?
O10 Si2 C21 103.6(2) . . ?
C21 Si2 Na1 110.08(15) . . ?
O4 Si3 Na2 105.47(15) . 2 ?
O4 Si3 O5 110.54(18) . . ?
O4 Si3 O6 110.08(18) . . ?
O4 Si3 C15 110.8(2) . . ?
O5 Si3 Na2 52.01(13) . 2 ?
O5 Si3 C15 109.5(2) . . ?
O6 Si3 Na2 58.61(14) . 2 ?
O6 Si3 O5 105.67(18) . . ?
O6 Si3 C15 110.1(2) . . ?
C15 Si3 Na2 143.51(16) . 2 ?
O8 Si4 Na2 138.77(13) . . ?
O8 Si4 C33 107.88(19) . . ?
O10 Si4 Na2 74.95(12) . . ?
O10 Si4 O8 105.99(18) . . ?
O10 Si4 C33 105.6(2) . . ?
O11 Si4 Na2 41.41(14) . . ?
O11 Si4 O8 111.43(17) . . ?
O11 Si4 O10 113.94(19) . . ?
O11 Si4 C33 111.6(2) . . ?
C33 Si4 Na2 111.46(15) . . ?
O8 Si5 Na1 50.43(13) . . ?
O8 Si5 C27 111.0(2) . . ?
O9 Si5 Na1 107.14(15) . . ?
O9 Si5 O8 108.62(17) . . ?
O9 Si5 O13 111.12(18) . 2 ?
O9 Si5 C27 110.6(2) . . ?
O13 Si5 Na1 58.94(13) 2 . ?
O13 Si5 O8 105.64(17) 2 . ?
O13 Si5 C27 109.7(2) 2 . ?
C27 Si5 Na1 141.96(15) . . ?
O12 Si6 Na2 35.78(13) . . ?
O12 Si6 O13 110.63(17) . . ?
O12 Si6 O14 113.77(19) . . ?
O12 Si6 C39 111.0(2) . . ?
O13 Si6 Na2 140.98(12) . . ?
O13 Si6 C39 107.96(19) . . ?
O14 Si6 Na2 83.46(12) . . ?
O14 Si6 O13 106.12(18) . . ?
O14 Si6 C39 107.0(2) . . ?
C39 Si6 Na2 104.83(16) . . ?
Cu1 Na1 Si1 58.00(4) . . ?
Cu1 Na1 Si2 58.47(4) . . ?
Cu1 Na1 Si5 87.39(5) . . ?
Si2 Na1 Si1 116.19(6) . . ?
Si5 Na1 Si1 89.41(6) . . ?
Si5 Na1 Si2 93.16(6) . . ?
O1 Na1 Cu1 130.61(14) . . ?
O1 Na1 Si1 76.45(12) . . ?
O1 Na1 Si2 152.67(13) . . ?
O1 Na1 Si5 111.82(13) . . ?
O1 Na1 O2 94.62(15) . . ?
O1 Na1 O3 144.15(17) . . ?
O1 Na1 O7 87.89(15) . . ?
O1 Na1 O8 124.73(16) . . ?
O1 Na1 O13 86.94(14) . 2 ?
O2 Na1 Cu1 36.65(8) . . ?
O2 Na1 Si1 23.28(8) . . ?
O2 Na1 Si2 93.50(10) . . ?
O2 Na1 Si5 96.10(11) . . ?
O2 Na1 O3 69.13(12) . . ?
O2 Na1 O8 116.68(13) . . ?
O2 Na1 O13 84.22(12) . 2 ?
O3 Na1 Cu1 36.98(8) . . ?
O3 Na1 Si1 92.31(10) . . ?
O3 Na1 Si2 25.26(8) . . ?
O3 Na1 Si5 101.83(11) . . ?
O3 Na1 O8 90.90(13) . . ?
O3 Na1 O13 121.12(12) . 2 ?
O7 Na1 Cu1 125.41(13) . . ?
O7 Na1 Si1 154.28(14) . . ?
O7 Na1 Si2 70.79(11) . . ?
O7 Na1 Si5 115.56(13) . . ?
O7 Na1 O2 144.74(17) . . ?
O7 Na1 O3 88.59(14) . . ?
O7 Na1 O8 89.61(14) . . ?
O7 Na1 O13 131.03(15) . 2 ?
O8 Na1 Cu1 93.98(9) . . ?
O8 Na1 Si1 116.06(9) . . ?
O8 Na1 Si2 73.48(8) . . ?
O8 Na1 Si5 28.24(7) . . ?
O8 Na1 O13 55.42(10) . 2 ?
O13 Na1 Cu1 93.25(8) 2 . ?
O13 Na1 Si1 69.15(8) 2 . ?
O13 Na1 Si2 119.85(9) 2 . ?
O13 Na1 Si5 28.65(7) 2 . ?
Cu2 Na2 Si3 88.25(5) . 2 ?
Cu2 Na2 Si4 57.88(4) . . ?
Cu2 Na2 Si6 58.54(4) . . ?
Si3 Na2 Si4 93.46(6) 2 . ?
Si3 Na2 Si6 90.20(6) 2 . ?
Si4 Na2 Si6 116.12(6) . . ?
O5 Na2 Cu2 95.97(9) 2 . ?
O5 Na2 Si3 28.70(7) 2 2 ?
O5 Na2 Si4 74.51(8) 2 . ?
O5 Na2 Si6 117.74(10) 2 . ?
O5 Na2 O6 55.74(10) 2 2 ?
O6 Na2 Cu2 94.63(8) 2 . ?
O6 Na2 Si3 28.99(7) 2 2 ?
O6 Na2 Si4 120.58(9) 2 . ?
O6 Na2 Si6 69.89(8) 2 . ?
O11 Na2 Cu2 36.85(8) . . ?
O11 Na2 Si3 103.23(11) . 2 ?
O11 Na2 Si4 25.39(9) . . ?
O11 Na2 Si6 92.35(10) . . ?
O11 Na2 O5 93.16(13) . 2 ?
O11 Na2 O6 122.94(13) . 2 ?
O12 Na2 Cu2 36.16(8) . . ?
O12 Na2 Si3 95.39(12) . 2 ?
O12 Na2 Si4 92.82(10) . . ?
O12 Na2 Si6 23.57(8) . . ?
O12 Na2 O5 117.10(14) . 2 ?
O12 Na2 O6 84.03(13) . 2 ?
O12 Na2 O11 68.79(12) . . ?
O15 Na2 Cu2 130.36(15) . . ?
O15 Na2 Si3 114.26(14) . 2 ?
O15 Na2 Si4 76.29(14) . . ?
O15 Na2 Si6 152.61(14) . . ?
O15 Na2 O5 88.58(14) . 2 ?
O15 Na2 O6 126.88(16) . 2 ?
O15 Na2 O11 93.65(16) . . ?
O15 Na2 O12 148.69(18) . . ?
O16 Na2 Cu2 125.84(15) . . ?
O16 Na2 Si3 118.28(14) . 2 ?
O16 Na2 Si4 147.32(15) . . ?
O16 Na2 Si6 74.04(14) . . ?
O16 Na2 O5 130.58(16) . 2 ?
O16 Na2 O6 92.08(15) . 2 ?
O16 Na2 O11 135.83(18) . . ?
O16 Na2 O12 91.79(17) . . ?
O16 Na2 O15 83.14(18) . . ?
S2 O1 Na1 145.4(3) . . ?
Cu1 O2 Na1 95.42(13) . . ?
Si1 O2 Cu1 134.64(19) . . ?
Si1 O2 Na1 120.71(18) . . ?
Cu1 O3 Na1 93.50(13) . . ?
Si2 O3 Cu1 133.13(19) . . ?
Si2 O3 Na1 114.02(19) . . ?
Cu1 O4 Cu1 101.70(14) 2 . ?
Si3 O4 Cu1 127.85(19) . 2 ?
Si3 O4 Cu1 129.58(18) . . ?
Si2 O5 Na2 115.08(18) 2 2 ?
Si3 O5 Si2 127.4(2) . 2 ?
Si3 O5 Na2 99.28(15) . 2 ?
Si1 O6 Na2 117.01(18) . 2 ?
Si3 O6 Si1 129.2(2) . . ?
Si3 O6 Na2 92.40(15) . 2 ?
S1 O7 Na1 127.0(2) . . ?
Si4 O8 Na1 117.31(17) . . ?
Si5 O8 Si4 127.3(2) . . ?
Si5 O8 Na1 101.33(15) . . ?
Cu2 O9 Cu2 100.56(14) 2 . ?
Si5 O9 Cu2 129.64(19) . . ?
Si5 O9 Cu2 129.51(18) . 2 ?
Si4 O10 Si2 141.8(2) . . ?
Cu2 O11 Na2 92.84(13) . . ?
Si4 O11 Cu2 131.51(19) . . ?
Si4 O11 Na2 113.2(2) . . ?
Cu2 O12 Na2 97.49(14) . . ?
Si6 O12 Cu2 136.2(2) . . ?
Si6 O12 Na2 120.66(19) . . ?
Si5 O13 Si6 129.0(2) 2 . ?
Si5 O13 Na1 92.42(14) 2 2 ?
Si6 O13 Na1 116.79(17) . 2 ?
Si6 O14 Si1 134.0(2) . 2 ?
S4 O15 Na2 125.3(3) . . ?
S3 O16 Na2 146.8(3) . . ?
C10 C9 Si1 121.2(4) . . ?
C14 C9 Si1 121.2(4) . . ?
C14 C9 C10 117.4(4) . . ?
C11 C10 C9 121.3(5) . . ?
C12 C11 C10 120.3(5) . . ?
C11 C12 C13 119.7(5) . . ?
C12 C13 C14 119.8(5) . . ?
C9 C14 C13 121.4(5) . . ?
C16 C15 Si3 122.8(4) . . ?
C16 C15 C20 116.9(5) . . ?
C20 C15 Si3 120.2(4) . . ?
C17 C16 C15 121.8(5) . . ?
C16 C17 C18 119.8(5) . . ?
C19 C18 C17 120.1(5) . . ?
C18 C19 C20 119.7(5) . . ?
C19 C20 C15 121.8(5) . . ?
C22 C21 Si2 122.9(4) . . ?
C26 C21 Si2 119.9(4) . . ?
C26 C21 C22 117.2(5) . . ?
C21 C22 C23 120.7(6) . . ?
C24 C23 C22 120.4(7) . . ?
C23 C24 C25 120.2(6) . . ?
C24 C25 C26 119.5(6) . . ?
C21 C26 C25 121.9(6) . . ?
C28 C27 Si5 119.9(4) . . ?
C32 C27 Si5 122.8(4) . . ?
C32 C27 C28 117.3(5) . . ?
C29 C28 C27 122.0(5) . . ?
C30 C29 C28 119.5(5) . . ?
C29 C30 C31 119.8(5) . . ?
C32 C31 C30 120.1(5) . . ?
C27 C32 C31 121.2(5) . . ?
C34 C33 Si4 121.9(4) . . ?
C34 C33 C38 117.1(5) . . ?
C38 C33 Si4 120.9(4) . . ?
C33 C34 C35 120.6(5) . . ?
C36 C35 C34 120.7(5) . . ?
C35 C36 C37 119.5(5) . . ?
C38 C37 C36 119.7(5) . . ?
C37 C38 C33 122.3(5) . . ?
C40 C39 Si6 124.3(4) . . ?
C44 C39 Si6 118.5(4) . . ?
C44 C39 C40 117.1(5) . . ?
C41 C40 C39 120.0(5) . . ?
C42 C41 C40 121.0(5) . . ?
C41 C42 C43 119.7(5) . . ?
C42 C43 C44 119.9(6) . . ?
C43 C44 C39 122.3(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
Cu2 Cu2 O12 Si6 -7.9(4) 2 . . . ?
Cu2 Cu2 O12 Na2 143.81(8) 2 . . . ?
Si1 C9 C10 C11 -176.2(4) . . . . ?
Si1 C9 C14 C13 176.3(4) . . . . ?
Si2 C21 C22 C23 -180.0(4) . . . . ?
Si2 C21 C26 C25 179.6(4) . . . . ?
Si3 C15 C16 C17 178.9(4) . . . . ?
Si3 C15 C20 C19 -179.2(4) . . . . ?
Si4 C33 C34 C35 -179.1(4) . . . . ?
Si4 C33 C38 C37 177.8(4) . . . . ?
Si5 C27 C28 C29 -179.8(4) . . . . ?
Si5 C27 C32 C31 179.6(4) . . . . ?
Si6 C39 C40 C41 -179.9(4) . . . . ?
Si6 C39 C44 C43 178.8(5) . . . . ?
Na1 Si1 O2 Cu1 137.8(4) . . . . ?
Na1 Si1 O6 Si3 -37.4(4) . . . . ?
Na1 Si1 O6 Na2 81.0(2) . . . 2 ?
Na1 Si1 C9 C10 -114.1(4) . . . . ?
Na1 Si1 C9 C14 69.4(4) . . . . ?
Na1 Si2 O3 Cu1 -120.6(4) . . . . ?
Na1 Si2 O10 Si4 65.7(3) . . . . ?
Na1 Si2 C21 C22 -75.1(4) . . . . ?
Na1 Si2 C21 C26 104.4(4) . . . . ?
Na1 Si5 O8 Si4 -137.8(3) . . . . ?
Na1 Si5 O9 Cu2 90.4(3) . . . . ?
Na1 Si5 O9 Cu2 -96.9(3) . . . 2 ?
Na1 Si5 C27 C28 -130.9(3) . . . . ?
Na1 Si5 C27 C32 49.7(5) . . . . ?
Na2 Cu2 O12 Si6 -151.7(4) . . . . ?
Na2 Si3 O4 Cu1 94.1(3) 2 . . 2 ?
Na2 Si3 O4 Cu1 -98.6(3) 2 . . . ?
Na2 Si3 O5 Si2 -131.7(3) 2 . . 2 ?
Na2 Si3 O6 Si1 128.4(3) 2 . . . ?
Na2 Si3 C15 C16 -36.9(5) 2 . . . ?
Na2 Si3 C15 C20 141.7(3) 2 . . . ?
Na2 Si4 O8 Si5 53.1(4) . . . . ?
Na2 Si4 O8 Na1 -79.0(2) . . . . ?
Na2 Si4 O10 Si2 71.0(3) . . . . ?
Na2 Si4 O11 Cu2 -116.8(4) . . . . ?
Na2 Si4 C33 C34 112.3(4) . . . . ?
Na2 Si4 C33 C38 -67.5(4) . . . . ?
Na2 Si6 O12 Cu2 146.9(5) . . . . ?
Na2 Si6 O13 Si5 -36.2(4) . . . 2 ?
Na2 Si6 O13 Na1 81.9(2) . . . 2 ?
Na2 Si6 O14 Si1 -66.2(3) . . . 2 ?
Na2 Si6 C39 C40 -107.9(4) . . . . ?
Na2 Si6 C39 C44 73.0(4) . . . . ?
O2 Si1 O6 Si3 -10.5(4) . . . . ?
O2 Si1 O6 Na2 107.9(2) . . . 2 ?
O2 Si1 C9 C10 -152.2(4) . . . . ?
O2 Si1 C9 C14 31.3(5) . . . . ?
O3 Si2 O10 Si4 48.5(4) . . . . ?
O3 Si2 C21 C22 -31.2(5) . . . . ?
O3 Si2 C21 C26 148.3(4) . . . . ?
O4 Si3 O5 Si2 -37.7(3) . . . 2 ?
O4 Si3 O5 Na2 93.95(18) . . . 2 ?
O4 Si3 O6 Si1 32.1(4) . . . . ?
O4 Si3 O6 Na2 -96.30(18) . . . 2 ?
O4 Si3 C15 C16 137.1(4) . . . . ?
O4 Si3 C15 C20 -44.4(4) . . . . ?
O5 Si2 O3 Cu1 24.9(4) 2 . . . ?
O5 Si2 O3 Na1 145.53(18) 2 . . . ?
O5 Si2 O10 Si4 -73.3(4) 2 . . . ?
O5 Si2 C21 C22 91.7(4) 2 . . . ?
O5 Si2 C21 C26 -88.8(4) 2 . . . ?
O5 Si3 O4 Cu1 39.5(3) . . . 2 ?
O5 Si3 O4 Cu1 -153.2(3) . . . . ?
O5 Si3 O6 Si1 151.5(3) . . . . ?
O5 Si3 O6 Na2 23.08(17) . . . 2 ?
O5 Si3 C15 C16 14.8(4) . . . . ?
O5 Si3 C15 C20 -166.6(4) . . . . ?
O6 Si1 O2 Cu1 -12.6(4) . . . . ?
O6 Si1 O2 Na1 -150.4(2) . . . . ?
O6 Si1 C9 C10 85.1(4) . . . . ?
O6 Si1 C9 C14 -91.4(4) . . . . ?
O6 Si3 O4 Cu1 155.8(3) . . . 2 ?
O6 Si3 O4 Cu1 -36.9(3) . . . . ?
O6 Si3 O5 Si2 -156.8(3) . . . 2 ?
O6 Si3 O5 Na2 -25.13(19) . . . 2 ?
O6 Si3 C15 C16 -100.9(4) . . . . ?
O6 Si3 C15 C20 77.6(4) . . . . ?
O8 Si4 O10 Si2 -66.1(4) . . . . ?
O8 Si4 O11 Cu2 24.1(4) . . . . ?
O8 Si4 O11 Na2 140.94(18) . . . . ?
O8 Si4 C33 C34 -80.3(4) . . . . ?
O8 Si4 C33 C38 99.9(4) . . . . ?
O8 Si5 O9 Cu2 -150.1(3) . . . 2 ?
O8 Si5 O9 Cu2 37.2(3) . . . . ?
O8 Si5 C27 C28 -78.9(4) . . . . ?
O8 Si5 C27 C32 101.7(4) . . . . ?
O9 Cu2 O12 Si6 3.9(4) 2 . . . ?
O9 Cu2 O12 Na2 155.65(16) 2 . . . ?
O9 Si5 O8 Si4 -40.6(3) . . . . ?
O9 Si5 O8 Na1 97.18(18) . . . . ?
O9 Si5 C27 C28 41.8(4) . . . . ?
O9 Si5 C27 C32 -137.7(4) . . . . ?
O10 Si2 O3 Cu1 -94.4(3) . . . . ?
O10 Si2 O3 Na1 26.2(2) . . . . ?
O10 Si2 C21 C22 -156.4(4) . . . . ?
O10 Si2 C21 C26 23.0(4) . . . . ?
O10 Si4 O8 Si5 138.3(3) . . . . ?
O10 Si4 O8 Na1 6.2(2) . . . . ?
O10 Si4 O11 Cu2 -95.8(3) . . . . ?
O10 Si4 O11 Na2 21.1(2) . . . . ?
O10 Si4 C33 C34 32.7(5) . . . . ?
O10 Si4 C33 C38 -147.1(4) . . . . ?
O11 Cu2 O12 Si6 -179.0(4) . . . . ?
O11 Cu2 O12 Na2 -27.30(17) . . . . ?
O11 Si4 O8 Si5 13.9(3) . . . . ?
O11 Si4 O8 Na1 -118.3(2) . . . . ?
O11 Si4 O10 Si2 56.8(4) . . . . ?
O11 Si4 C33 C34 157.0(4) . . . . ?
O11 Si4 C33 C38 -22.8(5) . . . . ?
O12 Si6 O13 Si5 -12.0(3) . . . 2 ?
O12 Si6 O13 Na1 106.0(2) . . . 2 ?
O12 Si6 O14 Si1 -46.7(3) . . . 2 ?
O12 Si6 C39 C40 -145.0(4) . . . . ?
O12 Si6 C39 C44 35.9(5) . . . . ?
O13 Si5 O8 Si4 -159.9(2) 2 . . . ?
O13 Si5 O8 Na1 -22.12(18) 2 . . . ?
O13 Si5 O9 Cu2 -34.3(3) 2 . . 2 ?
O13 Si5 O9 Cu2 153.0(3) 2 . . . ?
O13 Si5 C27 C28 164.7(4) 2 . . . ?
O13 Si5 C27 C32 -14.7(4) 2 . . . ?
O13 Si6 O12 Cu2 -6.9(4) . . . . ?
O13 Si6 O12 Na2 -153.8(2) . . . . ?
O13 Si6 O14 Si1 75.2(3) . . . 2 ?
O13 Si6 C39 C40 93.6(4) . . . . ?
O13 Si6 C39 C44 -85.5(5) . . . . ?
O14 Si1 O2 Cu1 107.5(3) 2 . . . ?
O14 Si1 O2 Na1 -30.3(3) 2 . . . ?
O14 Si1 O6 Si3 -134.8(3) 2 . . . ?
O14 Si1 O6 Na2 -16.4(2) 2 . . 2 ?
O14 Si1 C9 C10 -27.9(5) 2 . . . ?
O14 Si1 C9 C14 155.6(4) 2 . . . ?
O14 Si6 O12 Cu2 112.4(3) . . . . ?
O14 Si6 O12 Na2 -34.5(3) . . . . ?
O14 Si6 O13 Si5 -135.9(3) . . . 2 ?
O14 Si6 O13 Na1 -17.8(2) . . . 2 ?
O14 Si6 C39 C40 -20.3(5) . . . . ?
O14 Si6 C39 C44 160.6(4) . . . . ?
C1 S1 O7 Na1 -13.7(4) . . . . ?
C2 S1 O7 Na1 88.9(3) . . . . ?
C3 S2 O1 Na1 -149.0(5) . . . . ?
C4 S2 O1 Na1 107.4(6) . . . . ?
C5 S4 O15 Na2 -142.9(4) . . . . ?
C6 S4 O15 Na2 -40.4(5) . . . . ?
C7 S3 O16 Na2 78.6(6) . . . . ?
C8 S3 O16 Na2 -178.4(5) . . . . ?
C9 Si1 O2 Cu1 -133.2(3) . . . . ?
C9 Si1 O2 Na1 89.0(3) . . . . ?
C9 Si1 O6 Si3 113.4(3) . . . . ?
C9 Si1 O6 Na2 -128.2(2) . . . 2 ?
C9 C10 C11 C12 -0.5(8) . . . . ?
C10 C9 C14 C13 -0.4(8) . . . . ?
C10 C11 C12 C13 0.4(9) . . . . ?
C11 C12 C13 C14 -0.3(9) . . . . ?
C12 C13 C14 C9 0.3(9) . . . . ?
C14 C9 C10 C11 0.5(8) . . . . ?
C15 Si3 O4 Cu1 -82.1(3) . . . 2 ?
C15 Si3 O4 Cu1 85.2(3) . . . . ?
C15 Si3 O5 Si2 84.6(3) . . . 2 ?
C15 Si3 O5 Na2 -143.66(17) . . . 2 ?
C15 Si3 O6 Si1 -90.4(3) . . . . ?
C15 Si3 O6 Na2 141.23(18) . . . 2 ?
C15 C16 C17 C18 0.4(7) . . . . ?
C16 C15 C20 C19 -0.5(7) . . . . ?
C16 C17 C18 C19 -0.9(8) . . . . ?
C17 C18 C19 C20 0.7(8) . . . . ?
C18 C19 C20 C15 0.1(8) . . . . ?
C20 C15 C16 C17 0.3(7) . . . . ?
C21 Si2 O3 Cu1 146.3(3) . . . . ?
C21 Si2 O3 Na1 -93.0(2) . . . . ?
C21 Si2 O10 Si4 173.6(3) . . . . ?
C21 C22 C23 C24 0.5(8) . . . . ?
C22 C21 C26 C25 -0.9(8) . . . . ?
C22 C23 C24 C25 -1.3(9) . . . . ?
C23 C24 C25 C26 0.9(9) . . . . ?
C24 C25 C26 C21 0.2(9) . . . . ?
C26 C21 C22 C23 0.5(7) . . . . ?
C27 Si5 O8 Si4 81.3(3) . . . . ?
C27 Si5 O8 Na1 -140.97(18) . . . . ?
C27 Si5 O9 Cu2 87.8(3) . . . 2 ?
C27 Si5 O9 Cu2 -84.9(3) . . . . ?
C27 C28 C29 C30 0.4(8) . . . . ?
C28 C27 C32 C31 0.2(7) . . . . ?
C28 C29 C30 C31 -0.4(8) . . . . ?
C29 C30 C31 C32 0.2(8) . . . . ?
C30 C31 C32 C27 -0.2(8) . . . . ?
C32 C27 C28 C29 -0.4(8) . . . . ?
C33 Si4 O8 Si5 -108.9(3) . . . . ?
C33 Si4 O8 Na1 118.9(2) . . . . ?
C33 Si4 O11 Cu2 144.8(3) . . . . ?
C33 Si4 O11 Na2 -98.4(2) . . . . ?
C33 C34 C35 C36 0.9(9) . . . . ?
C34 C33 C38 C37 -2.0(7) . . . . ?
C34 C35 C36 C37 -1.5(9) . . . . ?
C35 C36 C37 C38 0.3(9) . . . . ?
C36 C37 C38 C33 1.5(8) . . . . ?
C38 C33 C34 C35 0.8(7) . . . . ?
C39 Si6 O12 Cu2 -126.8(3) . . . . ?
C39 Si6 O12 Na2 86.3(3) . . . . ?
C39 Si6 O13 Si5 109.7(3) . . . 2 ?
C39 Si6 O13 Na1 -132.3(2) . . . 2 ?
C39 Si6 O14 Si1 -169.7(3) . . . 2 ?
C39 C40 C41 C42 1.1(9) . . . . ?
C40 C39 C44 C43 -0.3(9) . . . . ?
C40 C41 C42 C43 -0.3(9) . . . . ?
C41 C42 C43 C44 -0.8(10) . . . . ?
C42 C43 C44 C39 1.2(10) . . . . ?
C44 C39 C40 C41 -0.8(8) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.512(11)
2 0.488(11)

####################################################################### 
# 
# 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_lab595
_database_code_depnum_ccdc_archive 'CCDC 1517975'
_audit_update_record             
;
2017-07-10 deposited with the CCDC.
2017-09-19 downloaded from the CCDC.
;

_vrf_PLAT410_lab595              
;
RESPONSE: strong disorder of phenyl groups arizes appearence of short H...H 
contacts
;

_vrf_PLAT411_lab595              
;
RESPONSE: see above
;

_audit_creation_date             2017-07-05
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
'C92 H105 Cu4 Na4 O37 Si12, 2(C7 H5 N), 2(C4 H8 O2), H2 O'
_chemical_formula_sum            'C114 H133 Cu4 N2 Na4 O42 Si12'
_chemical_formula_weight         2886.42
_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'
Cu Cu 0.3201 1.2651 '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'
Na Na 0.0362 0.0249 '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           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                   19.936(4)
_cell_length_b                   24.531(5)
_cell_length_c                   26.959(6)
_cell_angle_alpha                90
_cell_angle_beta                 104.474(4)
_cell_angle_gamma                90
_cell_volume                     12766(5)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9889
_cell_measurement_temperature    100
_cell_measurement_theta_max      29.94
_cell_measurement_theta_min      2.21
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    0.868
_exptl_absorpt_correction_T_max  0.902
_exptl_absorpt_correction_T_min  0.786
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   SADABS
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             5980
_exptl_crystal_size_max          0.38
_exptl_crystal_size_mid          0.31
_exptl_crystal_size_min          0.21
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  ?
_diffrn_reflns_av_unetI/netI     0.1093
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_limit_h_max       23
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_k_max       30
_diffrn_reflns_limit_k_min       -30
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            24993
_diffrn_reflns_point_group_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_min         1.414
_diffrn_ambient_temperature      100(2)
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.997
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   'sealed tube'
_diffrn_special_details          ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                13981
_reflns_number_total             24993
_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_cell_refinement       'SAINT v7.68A (Bruker, 2009)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v7.68A (Bruker, 2009)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    
;
XS, G.M. Sheldrick, Acta Cryst.
(2008). A64, 112-122
;
_refine_diff_density_max         2.883
_refine_diff_density_min         -2.726
_refine_diff_density_rms         0.212
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.043
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1528
_refine_ls_number_reflns         24993
_refine_ls_number_restraints     1321
_refine_ls_R_factor_all          0.1617
_refine_ls_R_factor_gt           0.0979
_refine_ls_restrained_S_all      1.025
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0556P)²+200.3398P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2214
_refine_ls_wR_factor_ref         0.2618
_refine_special_details          
;
 Refined as a 2-component twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.750(3)
 0.250(3)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
3. Restrained distances
 C4A-C3A
 1.52 with sigma of 0.005
 C7B-C0AA = C6A-C5A = C6B-C5B = C7A-C1
 1.5 with sigma of 0.005
 O28-C6A = O28-C6B = O28-C7B = O28-C7A = O27-C0AA = O27-C5B = O27-C5A = O27-C1
 1.41 with sigma of 0.005
 O25-C4B \\sim O25-C4A \\sim O25-C1B \\sim O25-C1A \\sim O26B-C2B \\sim
O26A-C2A \\sim O26A-C3A \\sim O26B-
 C3B
 with sigma of 0.005
 C4B-C3B \\sim C4A-C3A \\sim C2B-C1B \\sim C2A-C1A
 with sigma of 0.05
 C20B-C19B \\sim C20A-C19A \\sim C18A-C17A \\sim C18B-C17B
 with sigma of 0.005
 O29-C20A \\sim O29-C20B \\sim O29-C17A \\sim O29-C17B \\sim O30B-C18B \\sim
O30A-C18A \\sim O30B-C19B
 \\sim O30A-C19A
 with sigma of 0.005
4. Uiso/Uaniso restraints and constraints
All non-hydrogen atoms have similar U: within 2A with sigma of 0.04 and sigma
for terminal atoms of 0.08
Uanis(O24) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C9) \\sim Ueq, Uanis(C67) \\sim Ueq, Uanis(C68) \\sim Ueq, Uanis(O4)
\\sim Ueq: with sigma of 0.006 and sigma for terminal atoms of 0.006
Uanis(C94) \\sim Ueq: with sigma of 0.006 and sigma for terminal atoms of 0.006
Uanis(C66) \\sim Ueq, Uanis(C65) \\sim Ueq: with sigma of 0.006 and sigma for
terminal atoms of 0.006
Uanis(C45) \\sim Ueq, Uanis(C46) \\sim Ueq, Uanis(O15) \\sim Ueq: with sigma of
0.006 and sigma for terminal atoms of 0.006
Uanis(C9) \\sim Ueq: with sigma of 0.008 and sigma for terminal atoms of 0.008
Uanis(O1AA) = Uanis(O0AA)
Uanis(C81) = Uanis(C82) = Uanis(C83) = Uanis(C84)
Uanis(O15) = Uanis(O24)
Uanis(C9) = Uanis(C8) = Uanis(O31)
5. Rigid body (RIGU) restrains
 C41, C46, C45, C44, C43
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: C51B(0.5) C52B(0.5) H52B(0.5) C53B(0.5) H53B(0.5) C54B(0.5)
 H54B(0.5) C55B(0.5) H55B(0.5) C56B(0.5) H56B(0.5) O26B(0.5) C1B(0.5) H1BA(0.5)
 H1BB(0.5) O30B(0.5) C6B(0.5) H6BA(0.5) H6BB(0.5) C4B(0.5) H4BA(0.5) H4BB(0.5)
 C17B(0.5) H17A(0.5) H17B(0.5) C18B(0.5) H18A(0.5) H18B(0.5) C20B(0.5)
 H20A(0.5) H20B(0.5) C5B(0.5) H5BA(0.5) H5BB(0.5) C2B(0.5) H2BA(0.5) H2BB(0.5)
 C3B(0.5) H3BA(0.5) H3BB(0.5) C19B(0.5) H19A(0.5) H19B(0.5) C51A(0.5) C56A(0.5)
 H56A(0.5) C55A(0.5) H55A(0.5) C54A(0.5) H54A(0.5) C53A(0.5) H53A(0.5)
 C52A(0.5) H52A(0.5) O0AA(0.5) O1AA(0.5) C0AA(0.5) H0AA(0.5) H0AB(0.5) C7B(0.5)
 H7BA(0.5) H7BB(0.5) O26A(0.5) C2A(0.5) H2AA(0.5) H2AB(0.5) C1A(0.5) H1AA(0.5)
 H1AB(0.5) C4A(0.5) H4AA(0.5) H4AB(0.5) C3A(0.5) H3AA(0.5) H3AB(0.5) O30A(0.5)
 C19A(0.5) H19C(0.5) H19D(0.5) C20A(0.5) H20C(0.5) H20D(0.5) C17A(0.5)
 H17C(0.5) H17D(0.5) C18A(0.5) H18C(0.5) H18D(0.5) C5A(0.5) H5AA(0.5) H5AB(0.5)
 C6A(0.5) H6AA(0.5) H6AB(0.5) C1(0.5) H1A(0.5) H1B(0.5) C7A(0.5) H7AA(0.5)
 H7AB(0.5)
7.a Secondary CH2 refined with riding coordinates:
 C8(H8A,H8B), C68(H68A,H68B), C67(H67A,H67B), C9(H9A,H9B), C50(H50A,H50B),
 C40(H40A,H40B), C1B(H1BA,H1BB), C39(H39A,H39B), C37(H37A,H37B), C47(H47A,H47B),
  C49(H49A,H49B), C48(H48A,H48B), C6B(H6BA,H6BB), C60(H60A,H60B), C4B(H4BA,
 H4BB), C38(H38A,H38B), C17B(H17A,H17B), C18B(H18A,H18B), C57(H57A,H57B),
 C59(H59A,H59B), C20B(H20A,H20B), C5B(H5BA,H5BB), C2B(H2BA,H2BB), C3B(H3BA,
 H3BB), C19B(H19A,H19B), C58(H58A,H58B), C0AA(H0AA,H0AB), C7B(H7BA,H7BB),
 C2A(H2AA,H2AB), C1A(H1AA,H1AB), C4A(H4AA,H4AB), C3A(H3AA,H3AB), C19A(H19C,
 H19D), C20A(H20C,H20D), C17A(H17C,H17D), C18A(H18C,H18D), C5A(H5AA,H5AB),
 C6A(H6AA,H6AB), C1(H1A,H1B), C7A(H7AA,H7AB)
7.b Aromatic/amide H refined with riding coordinates:
 C116(H116), C82(H82), C76(H76), C52B(H52B), C53B(H53B), C54B(H54B),
 C55B(H55B), C56B(H56B), C126(H126), C112(H112), C14(H14), C114(H114), C84(H84),
  C22(H22), C74(H74), C124(H124), C72(H72), C123(H123), C73(H73), C113(H113),
 C85(H85), C23(H23), C122(H122), C62(H62), C83(H83), C103(H103), C115(H115),
 C125(H125), C32(H32), C13(H13), C12(H12), C102(H102), C16(H16), C36(H36),
 C75(H75), C92(H92), C106(H106), C131(H131), C128(H128), C34(H34), C44(H44),
 C127(H127), C42(H42), C104(H104), C95(H95), C15(H15), C96(H96), C129(H129),
 C64(H64), C66(H66), C93(H93), C33(H33), C105(H105), C136(H136), C43(H43),
 C35(H35), C132(H132), C138(H138), C63(H63), C135(H135), C65(H65), C134(H134),
 C139(H139), C94(H94), C46(H46), C25(H25), C45(H45), C26(H26), C24(H24),
 C56A(H56A), C55A(H55A), C54A(H54A), C53A(H53A), C52A(H52A)
7.c Fitted hexagon refined as free rotating group:
 C51B(C52B,C53B,C54B,C55B,C56B), C51A(C56A,C55A,C54A,C53A,C52A)
;
_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
Cu1 Cu 0.32288(5) 0.51572(5) 0.14213(4) 0.0116(2) Uani 1 1 d . U . . .
Cu2 Cu 0.42490(5) 0.51659(5) 0.24463(4) 0.0112(2) Uani 1 1 d . U . . .
Cu3 Cu 0.25293(5) 0.57820(4) 0.24707(4) 0.0092(2) Uani 1 1 d . U . . .
Cu4 Cu 0.24213(5) 0.45423(4) 0.25102(4) 0.0097(2) Uani 1 1 d . U . . .
Si11 Si 0.32627(12) 0.51722(10) 0.35101(9) 0.0094(5) Uani 1 1 d . U . . .
Si8 Si 0.13555(12) 0.51713(11) 0.16220(8) 0.0090(5) Uani 1 1 d . U . . .
Si12 Si 0.36163(12) 0.63138(10) 0.34440(9) 0.0104(5) Uani 1 1 d . U . . .
Si7 Si 0.15865(12) 0.63201(10) 0.14425(9) 0.0100(5) Uani 1 1 d . U . . .
Si5 Si 0.39906(13) 0.62541(10) 0.18108(10) 0.0125(5) Uani 1 1 d . U . . .
Si6 Si 0.47239(13) 0.63660(11) 0.28849(10) 0.0122(5) Uani 1 1 d . U . . .
Si1 Si 0.27314(13) 0.39518(11) 0.10215(10) 0.0149(5) Uani 1 1 d . U . . .
Si3 Si 0.46341(13) 0.39720(11) 0.29215(10) 0.0142(5) Uani 1 1 d . U . . .
Si9 Si 0.15003(13) 0.40050(11) 0.14773(10) 0.0136(5) Uani 1 1 d . U . . .
Si4 Si 0.27665(13) 0.63494(11) 0.09530(9) 0.0122(5) Uani 1 1 d . U . . .
Si2 Si 0.40465(13) 0.40426(10) 0.18007(10) 0.0125(5) Uani 1 1 d . U . . .
Si10 Si 0.34837(14) 0.40016(11) 0.34702(10) 0.0140(5) Uani 1 1 d . U . . .
Na1 Na 0.49378(18) 0.51932(17) 0.36202(12) 0.0168(8) Uani 1 1 d . U . . .
Na2 Na 0.18630(17) 0.51520(16) 0.05601(12) 0.0144(7) Uani 1 1 d . U . . .
Na3 Na 0.23252(18) 0.70726(14) 0.25772(14) 0.0147(7) Uani 1 1 d . U . . .
Na4 Na 0.2027(2) 0.33056(15) 0.26598(16) 0.0211(8) Uani 1 1 d . U . . .
O8 O 0.3689(3) 0.5682(2) 0.1950(2) 0.0114(12) Uani 1 1 d . U . . .
O6 O 0.2809(3) 0.5704(3) 0.0939(2) 0.0137(13) Uani 1 1 d . U . . .
O10 O 0.4767(3) 0.5718(3) 0.2869(2) 0.0143(13) Uani 1 1 d . U . . .
O22 O 0.2928(3) 0.5156(3) 0.2900(2) 0.0117(12) Uani 1 1 d . U . . .
O15 O 0.1353(3) 0.5674(3) 0.1247(2) 0.0120(9) Uani 1 1 d . U . . .
O18 O 0.2085(3) 0.5160(3) 0.2058(2) 0.0097(12) Uani 1 1 d . U . . .
O20 O 0.2766(3) 0.4012(3) 0.3034(2) 0.0139(13) Uani 1 1 d . U . . .
O24 O 0.3797(3) 0.5658(3) 0.3641(2) 0.0120(9) Uani 1 1 d . U . . .
O17 O 0.1834(3) 0.4016(3) 0.2083(2) 0.0147(14) Uani 1 1 d . U . . .
O16 O 0.1296(3) 0.4628(2) 0.1255(2) 0.0132(13) Uani 1 1 d . U . . .
O23 O 0.2949(3) 0.6317(3) 0.2968(2) 0.0119(13) Uani 1 1 d . U . . .
O19 O 0.2004(3) 0.6326(3) 0.2037(2) 0.0114(13) Uani 1 1 d . U . . .
O3 O 0.2765(3) 0.4595(3) 0.0984(2) 0.0155(14) Uani 1 1 d . U . . .
O21 O 0.3712(3) 0.4611(3) 0.3687(2) 0.0159(13) Uani 1 1 d . U . . .
O9 O 0.4271(3) 0.6608(3) 0.2329(2) 0.0156(14) Uani 1 1 d . U . . .
O7 O 0.3378(3) 0.6606(3) 0.1431(2) 0.0151(14) Uani 1 1 d . U . . .
O5 O 0.4661(3) 0.4621(3) 0.2921(2) 0.0157(14) Uani 1 1 d . U . . .
O11 O 0.2017(3) 0.3743(3) 0.1153(3) 0.0199(15) Uani 1 1 d . U . . .
O13 O 0.2019(3) 0.6555(3) 0.1050(3) 0.0166(14) Uani 1 1 d . U . . .
O4 O 0.3828(3) 0.4654(2) 0.1902(2) 0.0183(14) Uani 1 1 d . U . . .
O14 O 0.4308(3) 0.6566(3) 0.3318(2) 0.0160(14) Uani 1 1 d . U . . .
O12 O 0.4127(3) 0.3738(3) 0.3267(2) 0.0177(14) Uani 1 1 d . U . . .
O1 O 0.3369(3) 0.3705(3) 0.1494(3) 0.0210(15) Uani 1 1 d . U . . .
O2 O 0.4338(4) 0.3725(3) 0.2337(3) 0.0249(17) Uani 1 1 d . U . . .
C116 C 0.1924(6) 0.5033(5) 0.3698(4) 0.032(3) Uani 1 1 d . U . . .
H116 H 0.1785 0.4890 0.3360 0.038 Uiso 1 1 calc R . . . .
C82 C 0.0542(5) 0.4860(4) 0.2344(4) 0.0196(10) Uani 1 1 d . U . . .
H82 H 0.0917 0.4639 0.2520 0.04(4) Uiso 1 1 calc R . . . .
C121 C 0.3497(5) 0.6699(4) 0.4010(3) 0.0130(19) Uani 1 1 d . U . . .
C71 C 0.0773(5) 0.6726(4) 0.1316(4) 0.0142(19) Uani 1 1 d . U . . .
C41 C 0.2860(5) 0.6680(4) 0.0354(4) 0.023(2) Uani 1 1 d . U . . .
C11 C 0.2766(5) 0.3602(4) 0.0418(4) 0.022(2) Uani 1 1 d . U . . .
C61 C 0.5577(5) 0.6715(4) 0.3035(4) 0.022(2) Uani 1 1 d . U . . .
C111 C 0.2601(5) 0.5237(4) 0.3883(3) 0.0147(19) Uani 1 1 d . U . . .
C76 C 0.0572(5) 0.7009(4) 0.1710(4) 0.022(2) Uani 1 1 d . U . . .
H76 H 0.0869 0.7014 0.2045 0.026 Uiso 1 1 calc R . . . .
C81 C 0.0581(5) 0.5208(4) 0.1891(3) 0.0196(10) Uani 1 1 d . U . . .
C51B C 0.4725(8) 0.6147(7) 0.1507(7) 0.014(7) Uiso 0.5 1 d . U P A 2
C52B C 0.4701(9) 0.6406(8) 0.1044(8) 0.070(9) Uiso 0.5 1 d G U P A 2
H52B H 0.4323 0.6638 0.0894 0.084 Uiso 0.5 1 calc R . P A 2
C53B C 0.5231(12) 0.6326(10) 0.0800(7) 0.080(10) Uiso 0.5 1 d G U P A 2
H53B H 0.5214 0.6503 0.0484 0.096 Uiso 0.5 1 calc R . P A 2
C54B C 0.5784(10) 0.5987(10) 0.1019(8) 0.055(11) Uiso 0.5 1 d G U P A 2
H54B H 0.6146 0.5932 0.0853 0.066 Uiso 0.5 1 calc R . P A 2
C55B C 0.5808(8) 0.5728(8) 0.1482(8) 0.061(8) Uiso 0.5 1 d G U P A 2
H55B H 0.6186 0.5496 0.1632 0.074 Uiso 0.5 1 calc R . P A 2
C56B C 0.5278(9) 0.5808(8) 0.1726(6) 0.048(6) Uiso 0.5 1 d G U P A 2
H56B H 0.5295 0.5631 0.2042 0.058 Uiso 0.5 1 calc R . P A 2
C91 C 0.0695(5) 0.3591(4) 0.1278(4) 0.023(2) Uani 1 1 d . U . . .
C126 C 0.2883(5) 0.6971(4) 0.4013(4) 0.024(2) Uani 1 1 d . U . . .
H126 H 0.2520 0.6989 0.3709 0.029 Uiso 1 1 calc R . . . .
C112 C 0.2765(5) 0.5478(5) 0.4371(4) 0.023(2) Uani 1 1 d . U . . .
H112 H 0.3208 0.5639 0.4497 0.028 Uiso 1 1 calc R . . . .
C14 C 0.2870(6) 0.3139(5) -0.0499(5) 0.036(3) Uani 1 1 d . U . . .
H14 H 0.2902 0.2973 -0.0810 0.044 Uiso 1 1 calc R . . . .
C114 C 0.1645(6) 0.5248(5) 0.4500(5) 0.036(3) Uani 1 1 d . U . . .
H114 H 0.1337 0.5226 0.4717 0.044 Uiso 1 1 calc R . . . .
C84 C -0.0618(5) 0.5230(4) 0.2267(4) 0.0196(10) Uani 1 1 d . U . . .
H84 H -0.1011 0.5252 0.2406 0.024 Uiso 1 1 calc R . . . .
C31 C 0.5514(5) 0.3694(4) 0.3183(4) 0.023(2) Uani 1 1 d . U . . .
C86 C 0.0007(5) 0.5525(4) 0.1662(4) 0.022(2) Uani 1 1 d . U . . .
C22 C 0.5031(6) 0.3520(5) 0.1377(4) 0.028(2) Uani 1 1 d . U . . .
H22 H 0.4992 0.3244 0.1615 0.034 Uiso 1 1 calc R . . . .
C74 C -0.0506(5) 0.7275(5) 0.1125(4) 0.033(3) Uani 1 1 d . U . . .
H74 H -0.0941 0.7455 0.1060 0.040 Uiso 1 1 calc R . . . .
C124 C 0.3317(6) 0.7181(4) 0.4907(4) 0.026(2) Uani 1 1 d . U . . .
H124 H 0.3246 0.7335 0.5213 0.031 Uiso 1 1 calc R . . . .
C72 C 0.0319(5) 0.6726(4) 0.0820(4) 0.022(2) Uani 1 1 d . U . . .
H72 H 0.0443 0.6539 0.0548 0.027 Uiso 1 1 calc R . . . .
C123 C 0.3939(6) 0.6925(5) 0.4915(4) 0.034(3) Uani 1 1 d . U . . .
H123 H 0.4300 0.6915 0.5221 0.040 Uiso 1 1 calc R . . . .
C73 C -0.0307(5) 0.7000(5) 0.0733(4) 0.030(3) Uani 1 1 d . U . . .
H73 H -0.0607 0.7000 0.0398 0.036 Uiso 1 1 calc R . . . .
C101 C 0.3412(6) 0.3589(4) 0.4033(4) 0.022(2) Uani 1 1 d . U . . .
C113 C 0.2287(6) 0.5488(5) 0.4675(4) 0.030(3) Uani 1 1 d . U . . .
H113 H 0.2406 0.5660 0.5001 0.036 Uiso 1 1 calc R . . . .
C85 C -0.0584(6) 0.5537(5) 0.1854(4) 0.029(2) Uani 1 1 d . U . . .
H85 H -0.0965 0.5762 0.1694 0.034 Uiso 1 1 calc R . . . .
C23 C 0.5443(9) 0.3397(7) 0.1044(7) 0.074(5) Uani 1 1 d . U . . .
H23 H 0.5715 0.3075 0.1077 0.088 Uiso 1 1 calc R . . . .
C122 C 0.4031(5) 0.6680(4) 0.4467(4) 0.022(2) Uani 1 1 d . U . . .
H122 H 0.4454 0.6500 0.4471 0.026 Uiso 1 1 calc R . . . .
C62 C 0.5887(7) 0.6872(6) 0.2646(6) 0.056(4) Uani 1 1 d . U . . .
H62 H 0.5644 0.6808 0.2300 0.067 Uiso 1 1 calc R . . . .
C83 C -0.0072(5) 0.4886(4) 0.2483(4) 0.0196(10) Uani 1 1 d . U . . .
H83 H -0.0128 0.4649 0.2748 0.024 Uiso 1 1 calc R . . . .
C103 C 0.2899(9) 0.3443(5) 0.4755(5) 0.051(4) Uani 1 1 d . U . . .
H103 H 0.2605 0.3573 0.4958 0.062 Uiso 1 1 calc R . . . .
C115 C 0.1449(7) 0.5039(6) 0.4008(5) 0.048(4) Uani 1 1 d . U . . .
H115 H 0.0995 0.4899 0.3879 0.057 Uiso 1 1 calc R . . . .
C125 C 0.2802(6) 0.7215(5) 0.4462(4) 0.029(2) Uani 1 1 d . U . . .
H125 H 0.2387 0.7406 0.4459 0.034 Uiso 1 1 calc R . . . .
C32 C 0.5842(6) 0.3719(6) 0.3708(5) 0.042(3) Uani 1 1 d . U . . .
H32 H 0.5581 0.3842 0.3938 0.050 Uiso 1 1 calc R . . . .
C13 C 0.3429(6) 0.3146(6) -0.0104(5) 0.043(3) Uani 1 1 d . U . . .
H13 H 0.3853 0.2991 -0.0137 0.052 Uiso 1 1 calc R . . . .
C12 C 0.3384(7) 0.3383(5) 0.0359(5) 0.041(3) Uani 1 1 d . U . . .
H12 H 0.3784 0.3395 0.0638 0.050 Uiso 1 1 calc R . . . .
C102 C 0.2988(6) 0.3765(5) 0.4349(4) 0.029(2) Uani 1 1 d . U . . .
H102 H 0.2759 0.4107 0.4285 0.035 Uiso 1 1 calc R . . . .
C16 C 0.2193(6) 0.3593(5) -0.0002(4) 0.031(3) Uani 1 1 d . U . . .
H16 H 0.1767 0.3741 0.0033 0.037 Uiso 1 1 calc R . . . .
C36 C 0.5912(6) 0.3496(5) 0.2862(5) 0.038(3) Uani 1 1 d . U . . .
H36 H 0.5711 0.3454 0.2506 0.046 Uiso 1 1 calc R . . . .
C21 C 0.4678(6) 0.3993(5) 0.1401(5) 0.037(3) Uani 1 1 d . U . . .
C75 C -0.0065(6) 0.7283(5) 0.1608(4) 0.031(3) Uani 1 1 d . U . . .
H75 H -0.0193 0.7476 0.1876 0.037 Uiso 1 1 calc R . . . .
C92 C 0.0623(6) 0.3194(5) 0.0872(6) 0.045(3) Uani 1 1 d . U . . .
H92 H 0.1010 0.3117 0.0737 0.054 Uiso 1 1 calc R . . . .
C106 C 0.3709(7) 0.3071(5) 0.4142(4) 0.041(3) Uani 1 1 d . U . . .
H106 H 0.3983 0.2925 0.3932 0.049 Uiso 1 1 calc R . . . .
O40 O 0.0723(3) 0.5021(3) 0.0040(3) 0.0246(17) Uani 1 1 d . U . . .
O35 O 0.1386(3) 0.6887(3) 0.3020(3) 0.0205(14) Uani 1 1 d . U . . .
O27 O 0.2229(3) 0.5141(4) -0.0202(3) 0.045(2) Uani 1 1 d D U . . .
O31 O 0.5179(4) 0.5030(3) 0.4523(3) 0.0245(12) Uani 1 1 d . U . . .
O39 O 0.1970(4) 0.8009(3) 0.2680(3) 0.0267(16) Uani 1 1 d . U . . .
O25 O 0.6146(4) 0.5215(5) 0.3709(3) 0.052(3) Uani 1 1 d D U . . .
O29 O 0.0992(4) 0.3512(4) 0.2920(3) 0.042(2) Uani 1 1 d D U . . .
C8 C 0.5470(5) 0.5403(5) 0.4930(4) 0.0245(12) Uani 1 1 d . U . . .
H8A H 0.5564 0.5757 0.4784 0.029 Uiso 1 1 calc R . . . .
H8B H 0.5915 0.5257 0.5138 0.029 Uiso 1 1 calc R . . . .
C68 C 0.0252(5) 0.5422(4) -0.0257(4) 0.020(2) Uani 1 1 d . U . . .
H68A H 0.0099 0.5302 -0.0618 0.023 Uiso 1 1 calc R . . . .
H68B H 0.0493 0.5776 -0.0248 0.023 Uiso 1 1 calc R . . . .
O38 O 0.2407(5) 0.2523(3) 0.3214(3) 0.034(2) Uani 1 1 d . U . . .
C67 C 0.0375(5) 0.4513(5) 0.0033(4) 0.026(2) Uani 1 1 d . U . . .
H67A H 0.0698 0.4241 0.0235 0.031 Uiso 1 1 calc R . . . .
H67B H 0.0223 0.4378 -0.0324 0.031 Uiso 1 1 calc R . . . .
O36 O 0.0189(4) 0.6494(4) 0.3295(4) 0.044(2) Uani 1 1 d . U . . .
C9 C 0.5038(5) 0.4513(5) 0.4728(4) 0.0245(12) Uani 1 1 d . U . . .
H9A H 0.5475 0.4351 0.4933 0.029 Uiso 1 1 calc R . . . .
H9B H 0.4834 0.4260 0.4445 0.029 Uiso 1 1 calc R . . . .
O37 O 0.1475(4) 0.2556(4) 0.2134(4) 0.054(3) Uani 1 1 d . U . . .
C131 C 0.5290(6) 0.7984(6) 0.0359(5) 0.039(3) Uani 1 1 d . U . . .
H131 H 0.4991 0.7845 0.0554 0.047 Uiso 1 1 calc R . . . .
N1 N 0.6475(7) 0.7867(6) 0.1537(5) 0.063(4) Uani 1 1 d . U . . .
O32 O 0.7721(6) 0.4601(5) 0.2323(4) 0.063(3) Uani 1 1 d . U . . .
C50 C -0.0591(8) 0.4295(5) 0.3921(5) 0.044(3) Uani 1 1 d . U . . .
H50A H -0.0344 0.3950 0.3896 0.053 Uiso 1 1 calc R . . . .
H50B H -0.1094 0.4232 0.3787 0.053 Uiso 1 1 calc R . . . .
O33 O 0.7474(7) 0.3476(5) 0.2103(5) 0.081(4) Uani 1 1 d . U . . .
C128 C 0.1165(8) 0.6644(5) 0.4758(6) 0.050(3) Uani 1 1 d . U . . .
H128 H 0.1462 0.6515 0.4557 0.060 Uiso 1 1 calc R . . . .
C34 C 0.6920(7) 0.3401(7) 0.3594(5) 0.055(4) Uani 1 1 d . U . . .
H34 H 0.7394 0.3314 0.3733 0.066 Uiso 1 1 calc R . . . .
O26B O 0.7486(11) 0.5098(10) 0.3577(8) 0.067(6) Uiso 0.5 1 d D U P B 2
C44 C 0.3024(7) 0.7154(6) -0.0554(6) 0.049(3) Uani 1 1 d . U . . .
H44 H 0.3096 0.7308 -0.0860 0.059 Uiso 1 1 calc R . . . .
C127 C 0.0480(8) 0.6710(6) 0.4535(5) 0.050(3) Uani 1 1 d . U . . .
H127 H 0.0314 0.6639 0.4180 0.060 Uiso 1 1 calc R . . . .
C40 C 0.1309(6) 0.6319(5) 0.3158(6) 0.040(3) Uani 1 1 d . U . . .
H40A H 0.1575 0.6082 0.2979 0.048 Uiso 1 1 calc R . . . .
H40B H 0.1500 0.6272 0.3532 0.048 Uiso 1 1 calc R . . . .
C42 C 0.2404(7) 0.6557(6) -0.0128(5) 0.053(4) Uani 1 1 d . U . . .
H42 H 0.2032 0.6311 -0.0142 0.063 Uiso 1 1 calc R . . . .
C1B C 0.6294(12) 0.5006(10) 0.3243(6) 0.025(5) Uiso 0.5 1 d D U P B 2
H1BA H 0.6231 0.4606 0.3244 0.030 Uiso 0.5 1 calc R . P B 2
H1BB H 0.5932 0.5151 0.2952 0.030 Uiso 0.5 1 calc R . P B 2
C133 C 0.6269(8) 0.7957(6) 0.1101(5) 0.048(3) Uani 1 1 d . U . . .
C130 C 0.5982(7) 0.8061(6) 0.0576(5) 0.043(3) Uani 1 1 d . U . . .
C104 C 0.3209(9) 0.2964(5) 0.4870(5) 0.052(4) Uani 1 1 d . U . . .
H104 H 0.3158 0.2763 0.5160 0.063 Uiso 1 1 calc R . . . .
C95 C -0.0493(7) 0.3396(6) 0.1311(7) 0.064(5) Uani 1 1 d . U . . .
H95 H -0.0859 0.3438 0.1476 0.077 Uiso 1 1 calc R . . . .
C15 C 0.2225(7) 0.3374(6) -0.0470(5) 0.044(3) Uani 1 1 d . U . . .
H15 H 0.1836 0.3379 -0.0758 0.053 Uiso 1 1 calc R . . . .
C39 C 0.0584(7) 0.6156(6) 0.3020(5) 0.048(3) Uani 1 1 d . U . . .
H39A H 0.0544 0.5768 0.3109 0.057 Uiso 1 1 calc R . . . .
H39B H 0.0393 0.6198 0.2647 0.057 Uiso 1 1 calc R . . . .
C96 C 0.0112(6) 0.3700(6) 0.1459(5) 0.047(4) Uani 1 1 d . U . . .
H96 H 0.0128 0.3993 0.1692 0.056 Uiso 1 1 calc R . . . .
C129 C 0.1450(7) 0.6764(6) 0.5285(5) 0.044(3) Uani 1 1 d . U . . .
H129 H 0.1932 0.6730 0.5437 0.053 Uiso 1 1 calc R . . . .
C37 C 0.0974(7) 0.7231(5) 0.3259(6) 0.043(3) Uani 1 1 d . U . . .
H37A H 0.0990 0.7609 0.3135 0.052 Uiso 1 1 calc R . . . .
H37B H 0.1171 0.7230 0.3634 0.052 Uiso 1 1 calc R . . . .
O42 O 0.0802(5) 0.5004(4) 0.5484(4) 0.056(3) Uani 1 1 d . U . . .
O41 O -0.0366(5) 0.4709(4) 0.3635(4) 0.057(3) Uani 1 1 d . U . . .
O28 O 0.2887(4) 0.4932(5) -0.0996(3) 0.061(3) Uani 1 1 d D U . . .
O30B O 0.0294(12) 0.3090(11) 0.3615(9) 0.068(7) Uiso 0.5 1 d D U P C 2
C64 C 0.6887(6) 0.7209(6) 0.3235(6) 0.049(4) Uani 1 1 d . U . . .
H64 H 0.7321 0.7392 0.3307 0.059 Uiso 1 1 calc R . . . .
C137 C -0.1678(8) 0.6625(7) 0.2819(6) 0.055(4) Uani 1 1 d . U . . .
C66 C 0.5962(7) 0.6790(6) 0.3521(5) 0.051(3) Uani 1 1 d . U . . .
H66 H 0.5782 0.6673 0.3798 0.062 Uiso 1 1 calc R . . . .
C47 C 0.9251(8) 0.5224(6) 0.3663(5) 0.056(4) Uani 1 1 d . U . . .
H47A H 0.9395 0.5506 0.3448 0.067 Uiso 1 1 calc R . . . .
H47B H 0.8748 0.5162 0.3530 0.067 Uiso 1 1 calc R . . . .
C93 C -0.0001(7) 0.2923(6) 0.0672(6) 0.050(4) Uani 1 1 d . U . . .
H93 H -0.0052 0.2683 0.0389 0.059 Uiso 1 1 calc R . . . .
C33 C 0.6519(6) 0.3573(7) 0.3905(5) 0.053(4) Uani 1 1 d . U . . .
H33 H 0.6712 0.3592 0.4264 0.064 Uiso 1 1 calc R . . . .
C105 C 0.3608(8) 0.2764(5) 0.4556(5) 0.052(4) Uani 1 1 d . U . . .
H105 H 0.3816 0.2414 0.4623 0.063 Uiso 1 1 calc R . . . .
C136 C -0.1977(8) 0.6113(7) 0.2687(6) 0.058(4) Uani 1 1 d . U . . .
H136 H -0.1980 0.5857 0.2951 0.070 Uiso 1 1 calc R . . . .
C49 C -0.0435(8) 0.4485(6) 0.4473(5) 0.050(4) Uani 1 1 d . U . . .
H49A H -0.0580 0.4200 0.4685 0.060 Uiso 1 1 calc R . . . .
H49B H 0.0070 0.4541 0.4605 0.060 Uiso 1 1 calc R . . . .
C43 C 0.2489(8) 0.6787(7) -0.0580(5) 0.057(4) Uani 1 1 d . U . . .
H43 H 0.2186 0.6694 -0.0900 0.069 Uiso 1 1 calc R . . . .
C35 C 0.6634(7) 0.3354(7) 0.3077(6) 0.055(4) Uani 1 1 d . U . . .
H35 H 0.6909 0.3229 0.2858 0.066 Uiso 1 1 calc R . . . .
C48 C 0.0608(10) 0.4589(7) 0.5817(6) 0.067(5) Uani 1 1 d . U . . .
H48A H 0.0109 0.4505 0.5692 0.081 Uiso 1 1 calc R . . . .
H48B H 0.0872 0.4250 0.5801 0.081 Uiso 1 1 calc R . . . .
C132 C 0.5019(8) 0.8124(7) -0.0192(6) 0.057(4) Uani 1 1 d . U . . .
H132 H 0.4538 0.8099 -0.0352 0.068 Uiso 1 1 calc R . . . .
C6B C 0.3271(11) 0.4784(12) -0.0500(4) 0.052(6) Uiso 0.5 1 d D U P D 2
H6BA H 0.3736 0.4954 -0.0432 0.062 Uiso 0.5 1 calc R . P D 2
H6BB H 0.3333 0.4384 -0.0484 0.062 Uiso 0.5 1 calc R . P D 2
C60 C 0.8112(9) 0.4174(8) 0.2643(6) 0.072(5) Uani 1 1 d . U . . .
H60A H 0.7889 0.4085 0.2922 0.086 Uiso 1 1 calc R . . . .
H60B H 0.8587 0.4306 0.2801 0.086 Uiso 1 1 calc R . . . .
C4B C 0.6718(12) 0.4966(14) 0.4083(11) 0.068(9) Uiso 0.5 1 d D U P B 2
H4BA H 0.6642 0.5005 0.4430 0.082 Uiso 0.5 1 calc R . P B 2
H4BB H 0.6741 0.4573 0.4008 0.082 Uiso 0.5 1 calc R . P B 2
C140 C -0.1423(8) 0.6781(8) 0.3344(6) 0.062(4) Uani 1 1 d . U . . .
C138 C -0.1654(9) 0.6992(7) 0.2432(6) 0.065(4) Uani 1 1 d . U . . .
H138 H -0.1435 0.7336 0.2513 0.078 Uiso 1 1 calc R . . . .
C63 C 0.6525(7) 0.7115(7) 0.2741(6) 0.056(4) Uani 1 1 d . U . . .
H63 H 0.6715 0.7218 0.2465 0.067 Uiso 1 1 calc R . . . .
C135 C 0.7731(7) 0.5969(7) 0.2181(6) 0.059(4) Uani 1 1 d . U . . .
H135 H 0.7523 0.5622 0.2092 0.070 Uiso 1 1 calc R . . . .
C38 C 0.0240(7) 0.7043(6) 0.3143(7) 0.056(4) Uani 1 1 d . U . . .
H38A H -0.0024 0.7280 0.3323 0.067 Uiso 1 1 calc R . . . .
H38B H 0.0031 0.7076 0.2770 0.067 Uiso 1 1 calc R . . . .
C65 C 0.6609(8) 0.7032(7) 0.3627(6) 0.058(4) Uani 1 1 d . U . . .
H65 H 0.6864 0.7077 0.3973 0.069 Uiso 1 1 calc R . . . .
C134 C 0.7757(8) 0.6358(7) 0.1810(6) 0.060(4) Uani 1 1 d . U . . .
H134 H 0.7563 0.6279 0.1459 0.072 Uiso 1 1 calc R . . . .
C17B C 0.129(2) 0.3607(16) 0.3452(5) 0.076(10) Uiso 0.5 1 d D U P C 2
H17A H 0.1160 0.3975 0.3547 0.091 Uiso 0.5 1 calc R . P C 2
H17B H 0.1800 0.3587 0.3525 0.091 Uiso 0.5 1 calc R . P C 2
C139 C -0.1934(9) 0.6860(7) 0.1952(6) 0.062(5) Uani 1 1 d . U . . .
H139 H -0.1925 0.7120 0.1692 0.075 Uiso 1 1 calc R . . . .
N2 N 0.6202(7) 0.1899(9) 0.1231(6) 0.095(6) Uani 1 1 d . U . . .
C94 C -0.0545(8) 0.3012(7) 0.0897(7) 0.065(4) Uani 1 1 d . U . . .
H94 H -0.0964 0.2814 0.0776 0.078 Uiso 1 1 calc R . . . .
C18B C 0.1025(13) 0.3181(17) 0.3760(15) 0.090(11) Uiso 0.5 1 d D U P C 2
H18A H 0.1261 0.2832 0.3730 0.108 Uiso 0.5 1 calc R . P C 2
H18B H 0.1159 0.3290 0.4125 0.108 Uiso 0.5 1 calc R . P C 2
C57 C 0.7051(9) 0.4412(8) 0.2098(9) 0.088(6) Uani 1 1 d . U . . .
H57A H 0.6786 0.4697 0.1872 0.106 Uiso 1 1 calc R . . . .
H57B H 0.6808 0.4332 0.2369 0.106 Uiso 1 1 calc R . . . .
C59 C 0.8151(9) 0.3672(8) 0.2339(8) 0.078(5) Uani 1 1 d . U . . .
H59A H 0.8400 0.3754 0.2073 0.093 Uiso 1 1 calc R . . . .
H59B H 0.8414 0.3387 0.2567 0.093 Uiso 1 1 calc R . . . .
C20B C 0.0280(8) 0.3352(13) 0.2785(12) 0.051(8) Uiso 0.5 1 d D U P C 2
H20A H 0.0154 0.3240 0.2421 0.061 Uiso 0.5 1 calc R . P C 2
H20B H -0.0007 0.3673 0.2818 0.061 Uiso 0.5 1 calc R . P C 2
C5B C 0.2921(6) 0.4960(11) -0.0099(8) 0.036(6) Uiso 0.5 1 d D U P D 2
H5BA H 0.2958 0.4650 0.0141 0.043 Uiso 0.5 1 calc R . P D 2
H5BB H 0.3208 0.5257 0.0094 0.043 Uiso 0.5 1 calc R . P D 2
C46 C 0.3360(8) 0.7017(7) 0.0325(6) 0.064(4) Uani 1 1 d . U . . .
H46 H 0.3710 0.7087 0.0629 0.077 Uiso 1 1 calc R . . E 1
C25 C 0.5077(10) 0.4249(10) 0.0643(8) 0.094(6) Uani 1 1 d . U . . .
H25 H 0.5093 0.4506 0.0383 0.112 Uiso 1 1 calc R . . . .
C2B C 0.6883(13) 0.5097(17) 0.3144(11) 0.081(9) Uiso 0.5 1 d D U P B 2
H2BA H 0.6859 0.5455 0.2971 0.097 Uiso 0.5 1 calc R . P B 2
H2BB H 0.6955 0.4818 0.2897 0.097 Uiso 0.5 1 calc R . P B 2
C45 C 0.3414(10) 0.7284(8) -0.0128(7) 0.077(4) Uani 1 1 d . U . . .
H45 H 0.3748 0.7565 -0.0111 0.093 Uiso 1 1 calc R . . . .
C26 C 0.4675(9) 0.4380(8) 0.1008(7) 0.072(5) Uani 1 1 d . U . . .
H26 H 0.4420 0.4710 0.0985 0.086 Uiso 1 1 calc R . . . .
C3B C 0.7341(17) 0.5216(16) 0.4067(10) 0.072(9) Uiso 0.5 1 d D U P B 2
H3BA H 0.7721 0.5077 0.4349 0.086 Uiso 0.5 1 calc R . P B 2
H3BB H 0.7305 0.5615 0.4111 0.086 Uiso 0.5 1 calc R . P B 2
C24 C 0.5427(10) 0.3781(11) 0.0658(8) 0.099(7) Uani 1 1 d . U . . .
H24 H 0.5669 0.3709 0.0403 0.119 Uiso 1 1 calc R . . . .
C19B C 0.010(2) 0.2894(12) 0.3100(9) 0.072(9) Uiso 0.5 1 d D U P C 2
H19A H -0.0404 0.2813 0.2995 0.087 Uiso 0.5 1 calc R . P C 2
H19B H 0.0359 0.2559 0.3063 0.087 Uiso 0.5 1 calc R . P C 2
C58 C 0.7082(11) 0.3887(9) 0.1781(8) 0.092(6) Uani 1 1 d . U . . .
H58A H 0.6607 0.3753 0.1630 0.110 Uiso 1 1 calc R . . . .
H58B H 0.7300 0.3972 0.1498 0.110 Uiso 1 1 calc R . . . .
C51A C 0.4708(7) 0.6156(6) 0.1461(7) 0.024(9) Uiso 0.5 1 d . U P A 1
C56A C 0.5014(8) 0.5648(5) 0.1453(6) 0.030(5) Uiso 0.5 1 d G U P A 1
H56A H 0.4832 0.5338 0.1586 0.035 Uiso 0.5 1 calc R . P A 1
C55A C 0.5587(8) 0.5593(5) 0.1251(6) 0.036(5) Uiso 0.5 1 d G U P A 1
H55A H 0.5796 0.5245 0.1245 0.043 Uiso 0.5 1 calc R . P A 1
C54A C 0.5854(7) 0.6045(6) 0.1055(6) 0.030(7) Uiso 0.5 1 d G U P A 1
H54A H 0.6245 0.6007 0.0917 0.036 Uiso 0.5 1 calc R . P A 1
C53A C 0.5548(8) 0.6553(5) 0.1063(6) 0.029(5) Uiso 0.5 1 d G U P A 1
H53A H 0.5730 0.6863 0.0930 0.035 Uiso 0.5 1 calc R . P A 1
C52A C 0.4975(8) 0.6609(5) 0.1265(6) 0.033(5) Uiso 0.5 1 d G U P A 1
H52A H 0.4766 0.6956 0.1271 0.039 Uiso 0.5 1 calc R . P A 1
O0AA O -0.0449(10) 0.4862(8) 0.1363(8) 0.053(4) Uani 0.5 1 d . U P . .
O1AA O -0.0727(10) 0.6074(8) 0.0882(8) 0.053(4) Uani 0.5 1 d . U P . .
C0AA C 0.1830(11) 0.4873(12) -0.0641(6) 0.055(7) Uiso 0.5 1 d D U P D 2
H0AA H 0.1388 0.5073 -0.0765 0.065 Uiso 0.5 1 calc R . P D 2
H0AB H 0.1716 0.4503 -0.0541 0.065 Uiso 0.5 1 calc R . P D 2
C7B C 0.2175(6) 0.4825(12) -0.1070(8) 0.042(6) Uiso 0.5 1 d D U P D 2
H7BA H 0.2094 0.4449 -0.1205 0.050 Uiso 0.5 1 calc R . P D 2
H7BB H 0.1925 0.5071 -0.1346 0.050 Uiso 0.5 1 calc R . P D 2
O26A O 0.7488(6) 0.5414(6) 0.3566(4) 0.022(3) Uiso 0.5 1 d D U P B 1
C2A C 0.6868(8) 0.5466(9) 0.3149(6) 0.022(4) Uiso 0.5 1 d D U P B 1
H2AA H 0.6759 0.5859 0.3093 0.026 Uiso 0.5 1 calc R . P B 1
H2AB H 0.6971 0.5322 0.2833 0.026 Uiso 0.5 1 calc R . P B 1
C1A C 0.6318(14) 0.5218(13) 0.3216(6) 0.042(7) Uiso 0.5 1 d D U P B 1
H1AA H 0.6352 0.4832 0.3117 0.050 Uiso 0.5 1 calc R . P B 1
H1AB H 0.5915 0.5375 0.2965 0.050 Uiso 0.5 1 calc R . P B 1
C4A C 0.6764(7) 0.5206(9) 0.4130(6) 0.026(5) Uiso 0.5 1 d D U P B 1
H4AA H 0.6934 0.4826 0.4184 0.031 Uiso 0.5 1 calc R . P B 1
H4AB H 0.6638 0.5324 0.4446 0.031 Uiso 0.5 1 calc R . P B 1
C3A C 0.7347(11) 0.5564(9) 0.4051(7) 0.032(5) Uiso 0.5 1 d D U P B 1
H3AA H 0.7211 0.5953 0.4045 0.038 Uiso 0.5 1 calc R . P B 1
H3AB H 0.7767 0.5510 0.4334 0.038 Uiso 0.5 1 calc R . P B 1
O30A O 0.0516(9) 0.3104(8) 0.3766(7) 0.039(5) Uiso 0.5 1 d D U P C 1
C19A C 0.0385(15) 0.2805(9) 0.3297(7) 0.045(6) Uiso 0.5 1 d D U P C 1
H19C H -0.0070 0.2621 0.3238 0.054 Uiso 0.5 1 calc R . P C 1
H19D H 0.0744 0.2521 0.3322 0.054 Uiso 0.5 1 calc R . P C 1
C20A C 0.0388(10) 0.3177(10) 0.2852(10) 0.040(7) Uiso 0.5 1 d D U P C 1
H20C H 0.0346 0.2951 0.2542 0.048 Uiso 0.5 1 calc R . P C 1
H20D H -0.0025 0.3416 0.2793 0.048 Uiso 0.5 1 calc R . P C 1
C17A C 0.1097(13) 0.3781(8) 0.3403(5) 0.026(5) Uiso 0.5 1 d D U P C 1
H17C H 0.0700 0.4027 0.3396 0.031 Uiso 0.5 1 calc R . P C 1
H17D H 0.1521 0.4006 0.3463 0.031 Uiso 0.5 1 calc R . P C 1
C18A C 0.1165(10) 0.3379(10) 0.3835(8) 0.032(5) Uiso 0.5 1 d D U P C 1
H18C H 0.1537 0.3113 0.3831 0.039 Uiso 0.5 1 calc R . P C 1
H18D H 0.1283 0.3572 0.4168 0.039 Uiso 0.5 1 calc R . P C 1
C5A C 0.2949(5) 0.5239(11) -0.0094(6) 0.035(5) Uiso 0.5 1 d D U P D 1
H5AA H 0.3192 0.4962 0.0154 0.042 Uiso 0.5 1 calc R . P D 1
H5AB H 0.3048 0.5601 0.0070 0.042 Uiso 0.5 1 calc R . P D 1
C6A C 0.3233(10) 0.5222(9) -0.0556(5) 0.032(5) Uiso 0.5 1 d D U P D 1
H6AA H 0.3277 0.5604 -0.0662 0.039 Uiso 0.5 1 calc R . P D 1
H6AB H 0.3708 0.5072 -0.0447 0.039 Uiso 0.5 1 calc R . P D 1
C1 C 0.1909(9) 0.5250(9) -0.0721(4) 0.024(4) Uiso 0.5 1 d D U P D 1
H1A H 0.1802 0.5645 -0.0738 0.029 Uiso 0.5 1 calc R . P D 1
H1B H 0.1458 0.5059 -0.0795 0.029 Uiso 0.5 1 calc R . P D 1
C7A C 0.2206(9) 0.5135(16) -0.1166(7) 0.073(9) Uiso 0.5 1 d D U P D 1
H7AA H 0.1913 0.4864 -0.1394 0.088 Uiso 0.5 1 calc R . P D 1
H7AB H 0.2209 0.5474 -0.1365 0.088 Uiso 0.5 1 calc R . P D 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
Cu1 Cu2 2.9939(15) . ?
Cu1 Na2 3.106(3) . ?
Cu1 O8 1.969(6) . ?
Cu1 O6 1.909(6) . ?
Cu1 O3 1.899(6) . ?
Cu1 O4 1.964(6) . ?
Cu2 Na1 3.120(3) . ?
Cu2 O8 1.973(6) . ?
Cu2 O10 1.899(6) . ?
Cu2 O5 1.890(6) . ?
Cu2 O4 1.953(7) . ?
Cu3 Cu4 3.0522(15) . ?
Cu3 Na3 3.214(4) . ?
Cu3 O22 1.966(6) . ?
Cu3 O18 1.963(6) . ?
Cu3 O23 1.914(6) . ?
Cu3 O19 1.906(6) . ?
Cu4 Na4 3.185(4) . ?
Cu4 O22 1.964(6) . ?
Cu4 O18 1.955(6) . ?
Cu4 O20 1.915(6) . ?
Cu4 O17 1.921(6) . ?
Si11 Na1 3.278(4) . ?
Si11 O22 1.615(6) . ?
Si11 O24 1.579(7) . ?
Si11 O21 1.646(7) . ?
Si11 C111 1.854(9) . ?
Si8 Na2 3.267(4) . ?
Si8 O15 1.593(7) . ?
Si8 O18 1.627(6) . ?
Si8 O16 1.648(6) . ?
Si8 C81 1.865(9) . ?
Si12 O24 1.703(7) . ?
Si12 O23 1.600(6) . ?
Si12 O14 1.623(6) . ?
Si12 C121 1.859(9) . ?
Si7 O15 1.699(7) . ?
Si7 O19 1.611(6) . ?
Si7 O13 1.627(6) . ?
Si7 C71 1.860(9) . ?
Si5 O8 1.607(6) . ?
Si5 O9 1.622(7) . ?
Si5 O7 1.631(7) . ?
Si5 C51B 1.867(14) . ?
Si5 C51A 1.916(11) . ?
Si6 Na1 3.459(5) . ?
Si6 O10 1.594(7) . ?
Si6 O9 1.655(7) . ?
Si6 O14 1.666(7) . ?
Si6 C61 1.855(10) . ?
Si1 Na2 3.484(5) . ?
Si1 O3 1.583(7) . ?
Si1 O11 1.633(7) . ?
Si1 O1 1.673(7) . ?
Si1 C11 1.856(10) . ?
Si3 Na1 3.510(5) . ?
Si3 O5 1.593(7) . ?
Si3 O12 1.641(7) . ?
Si3 O2 1.654(7) . ?
Si3 C31 1.850(10) . ?
Si9 O17 1.602(7) . ?
Si9 O16 1.654(7) . ?
Si9 O11 1.641(7) . ?
Si9 C91 1.861(10) . ?
Si4 Na2 3.470(5) . ?
Si4 O6 1.586(7) . ?
Si4 O7 1.661(7) . ?
Si4 O13 1.656(7) . ?
Si4 C41 1.858(10) . ?
Si2 O4 1.605(6) . ?
Si2 O1 1.623(7) . ?
Si2 O2 1.617(7) . ?
Si2 C21 1.855(11) . ?
Si10 O20 1.610(7) . ?
Si10 O21 1.629(7) . ?
Si10 O12 1.646(7) . ?
Si10 C101 1.858(10) . ?
Na1 O10 2.352(7) . ?
Na1 O24 2.557(7) . ?
Na1 O21 2.876(7) . ?
Na1 O5 2.304(7) . ?
Na1 O31 2.393(7) . ?
Na1 O25 2.361(8) . ?
Na2 O6 2.340(7) . ?
Na2 O15 2.653(7) . ?
Na2 O16 2.738(7) . ?
Na2 O3 2.320(7) . ?
Na2 O40 2.375(7) . ?
Na2 O27 2.346(7) . ?
Na2 C5B 3.115(16) . ?
Na2 C5A 3.123(13) . ?
Na3 Na4 3.411(5) 2 ?
Na3 O23 2.332(7) . ?
Na3 O19 2.328(7) . ?
Na3 O35 2.503(7) . ?
Na3 O39 2.441(8) . ?
Na3 O38 2.574(8) 2 ?
Na3 O37 2.609(9) 2 ?
Na4 Na3 3.412(5) 2_545 ?
Na4 O20 2.335(7) . ?
Na4 O17 2.303(7) . ?
Na4 O39 2.508(7) 2_545 ?
Na4 O29 2.393(9) . ?
Na4 O38 2.434(8) . ?
Na4 O37 2.412(9) . ?
Na4 C17B 2.97(3) . ?
C116 H116 0.9500 . ?
C116 C111 1.408(14) . ?
C116 C115 1.411(15) . ?
C82 H82 0.9500 . ?
C82 C81 1.507(13) . ?
C82 C83 1.368(13) . ?
C121 C126 1.397(13) . ?
C121 C122 1.413(14) . ?
C71 C76 1.408(13) . ?
C71 C72 1.415(13) . ?
C41 C42 1.419(17) . ?
C41 C46 1.314(18) . ?
C11 C12 1.388(15) . ?
C11 C16 1.394(15) . ?
C61 C62 1.399(15) . ?
C61 C66 1.355(17) . ?
C111 C112 1.405(13) . ?
C76 H76 0.9500 . ?
C76 C75 1.401(14) . ?
C81 C86 1.395(14) . ?
C51B C52B 1.3900 . ?
C51B C56B 1.3900 . ?
C52B H52B 0.9500 . ?
C52B C53B 1.3900 . ?
C53B H53B 0.9500 . ?
C53B C54B 1.3900 . ?
C54B H54B 0.9500 . ?
C54B C55B 1.3900 . ?
C55B H55B 0.9500 . ?
C55B C56B 1.3900 . ?
C56B H56B 0.9500 . ?
C91 C92 1.446(15) . ?
C91 C96 1.395(16) . ?
C126 H126 0.9500 . ?
C126 C125 1.394(14) . ?
C112 H112 0.9500 . ?
C112 C113 1.404(13) . ?
C14 H14 0.9500 . ?
C14 C13 1.335(18) . ?
C14 C15 1.429(18) . ?
C114 H114 0.9500 . ?
C114 C113 1.382(16) . ?
C114 C115 1.383(17) . ?
C84 H84 0.9500 . ?
C84 C85 1.361(14) . ?
C84 C83 1.386(14) . ?
C31 C32 1.406(16) . ?
C31 C36 1.398(15) . ?
C86 C85 1.400(14) . ?
C22 H22 0.9500 . ?
C22 C23 1.391(15) . ?
C22 C21 1.366(16) . ?
C74 H74 0.9500 . ?
C74 C73 1.392(16) . ?
C74 C75 1.379(16) . ?
C124 H124 0.9500 . ?
C124 C123 1.386(16) . ?
C124 C125 1.373(16) . ?
C72 H72 0.9500 . ?
C72 C73 1.383(14) . ?
C123 H123 0.9500 . ?
C123 C122 1.400(14) . ?
C73 H73 0.9500 . ?
C101 C102 1.411(14) . ?
C101 C106 1.401(16) . ?
C113 H113 0.9500 . ?
C85 H85 0.9500 . ?
C23 H23 0.9500 . ?
C23 C24 1.40(3) . ?
C122 H122 0.9500 . ?
C62 H62 0.9500 . ?
C62 C63 1.370(18) . ?
C83 H83 0.9500 . ?
C103 H103 0.9500 . ?
C103 C102 1.396(16) . ?
C103 C104 1.328(18) . ?
C115 H115 0.9500 . ?
C125 H125 0.9500 . ?
C32 H32 0.9500 . ?
C32 C33 1.368(16) . ?
C13 H13 0.9500 . ?
C13 C12 1.401(16) . ?
C12 H12 0.9500 . ?
C102 H102 0.9500 . ?
C16 H16 0.9500 . ?
C16 C15 1.386(15) . ?
C36 H36 0.9500 . ?
C36 C35 1.453(18) . ?
C21 C26 1.421(18) . ?
C75 H75 0.9500 . ?
C92 H92 0.9500 . ?
C92 C93 1.395(17) . ?
C106 H106 0.9500 . ?
C106 C105 1.403(17) . ?
O40 C68 1.453(12) . ?
O40 C67 1.424(13) . ?
O35 C40 1.459(13) . ?
O35 C37 1.436(12) . ?
O27 C5B 1.409(5) . ?
O27 C0AA 1.412(5) . ?
O27 C5A 1.412(5) . ?
O27 C1 1.411(5) . ?
O31 C8 1.436(13) . ?
O31 C9 1.438(13) . ?
O39 Na4 2.508(7) 2 ?
O25 C1B 1.454(9) . ?
O25 C4B 1.454(9) . ?
O25 C1A 1.453(9) . ?
O25 C4A 1.452(9) . ?
O29 C17B 1.426(10) . ?
O29 C20B 1.430(9) . ?
O29 C20A 1.432(9) . ?
O29 C17A 1.427(9) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C9 1.546(12) 3_666 ?
C68 H68A 0.9900 . ?
C68 H68B 0.9900 . ?
C68 C67 1.528(12) 3_565 ?
O38 Na3 2.574(8) 2_545 ?
C67 C68 1.528(12) 3_565 ?
C67 H67A 0.9900 . ?
C67 H67B 0.9900 . ?
O36 C39 1.465(15) . ?
O36 C38 1.419(16) . ?
C9 C8 1.546(12) 3_666 ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
O37 Na3 2.609(9) 2_545 ?
C131 H131 0.9500 . ?
C131 C130 1.371(18) . ?
C131 C132 1.488(19) . ?
N1 C133 1.165(17) . ?
O32 C60 1.45(2) . ?
O32 C57 1.40(2) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C50 O41 1.414(14) . ?
C50 C49 1.517(18) . ?
O33 C59 1.42(2) . ?
O33 C58 1.43(2) . ?
C128 H128 0.9500 . ?
C128 C127 1.36(2) . ?
C128 C129 1.42(2) . ?
C34 H34 0.9500 . ?
C34 C33 1.36(2) . ?
C34 C35 1.37(2) . ?
O26B C2B 1.452(9) . ?
O26B C3B 1.453(9) . ?
C44 H44 0.9500 . ?
C44 C43 1.38(2) . ?
C44 C45 1.26(2) . ?
C127 H127 0.9500 . ?
C127 C132 1.374(19) 4_576 ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C39 1.455(18) . ?
C42 H42 0.9500 . ?
C42 C43 1.390(17) . ?
C1B H1BA 0.9900 . ?
C1B H1BB 0.9900 . ?
C1B C2B 1.29(3) . ?
C133 C130 1.411(18) . ?
C130 C129 1.427(18) 4_675 ?
C104 H104 0.9500 . ?
C104 C105 1.389(18) . ?
C95 H95 0.9500 . ?
C95 C96 1.388(17) . ?
C95 C94 1.44(2) . ?
C15 H15 0.9500 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C96 H96 0.9500 . ?
C129 C130 1.427(18) 4_576 ?
C129 H129 0.9500 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C37 C38 1.491(18) . ?
O42 C49 1.471(17) 3_566 ?
O42 C48 1.471(17) . ?
O41 C47 1.487(18) 1_455 ?
O28 C6B 1.412(5) . ?
O28 C7B 1.408(5) . ?
O28 C6A 1.406(5) . ?
O28 C7A 1.411(5) . ?
O30B C18B 1.430(10) . ?
O30B C19B 1.428(10) . ?
C64 H64 0.9500 . ?
C64 C63 1.37(2) . ?
C64 C65 1.38(2) . ?
C137 C136 1.40(2) . ?
C137 C140 1.43(2) . ?
C137 C138 1.39(2) . ?
C66 H66 0.9500 . ?
C66 C65 1.382(19) . ?
C47 O41 1.487(18) 1_655 ?
C47 H47A 0.9900 . ?
C47 H47B 0.9900 . ?
C47 C48 1.44(2) 3_666 ?
C93 H93 0.9500 . ?
C93 C94 1.39(2) . ?
C33 H33 0.9500 . ?
C105 H105 0.9500 . ?
C136 H136 0.9500 . ?
C136 C135 1.39(2) 1_455 ?
C49 O42 1.471(17) 3_566 ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C43 H43 0.9500 . ?
C35 H35 0.9500 . ?
C48 C47 1.44(2) 3_666 ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C132 C127 1.374(19) 4_675 ?
C132 H132 0.9500 . ?
C6B H6BA 0.9900 . ?
C6B H6BB 0.9900 . ?
C6B C5B 1.490(5) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C60 C59 1.49(2) . ?
C4B H4BA 0.9900 . ?
C4B H4BB 0.9900 . ?
C4B C3B 1.39(3) . ?
C140 N2 1.158(19) 2 ?
C138 H138 0.9500 . ?
C138 C139 1.31(2) . ?
C63 H63 0.9500 . ?
C135 C136 1.39(2) 1_655 ?
C135 H135 0.9500 . ?
C135 C134 1.39(2) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C65 H65 0.9500 . ?
C134 H134 0.9500 . ?
C134 C139 1.39(2) 1_655 ?
C17B H17A 0.9900 . ?
C17B H17B 0.9900 . ?
C17B C18B 1.507(19) . ?
C139 C134 1.39(2) 1_455 ?
C139 H139 0.9500 . ?
N2 C140 1.158(19) 2_545 ?
C94 H94 0.9500 . ?
C18B H18A 0.9900 . ?
C18B H18B 0.9900 . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C57 C58 1.55(3) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C20B H20A 0.9900 . ?
C20B H20B 0.9900 . ?
C20B C19B 1.507(19) . ?
C5B H5BA 0.9900 . ?
C5B H5BB 0.9900 . ?
C46 H46 0.9500 . ?
C46 C45 1.41(2) . ?
C25 H25 0.9500 . ?
C25 C26 1.45(2) . ?
C25 C24 1.34(3) . ?
C2B H2BA 0.9900 . ?
C2B H2BB 0.9900 . ?
C45 H45 0.9500 . ?
C26 H26 0.9500 . ?
C3B H3BA 0.9900 . ?
C3B H3BB 0.9900 . ?
C24 H24 0.9500 . ?
C19B H19A 0.9900 . ?
C19B H19B 0.9900 . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C51A C56A 1.3900 . ?
C51A C52A 1.3900 . ?
C56A H56A 0.9500 . ?
C56A C55A 1.3900 . ?
C55A H55A 0.9500 . ?
C55A C54A 1.3900 . ?
C54A H54A 0.9500 . ?
C54A C53A 1.3900 . ?
C53A H53A 0.9500 . ?
C53A C52A 1.3900 . ?
C52A H52A 0.9500 . ?
C0AA H0AA 0.9900 . ?
C0AA H0AB 0.9900 . ?
C0AA C7B 1.493(5) . ?
C7B H7BA 0.9900 . ?
C7B H7BB 0.9900 . ?
O26A C2A 1.453(9) . ?
O26A C3A 1.452(9) . ?
C2A H2AA 0.9900 . ?
C2A H2AB 0.9900 . ?
C2A C1A 1.31(3) . ?
C1A H1AA 0.9900 . ?
C1A H1AB 0.9900 . ?
C4A H4AA 0.9900 . ?
C4A H4AB 0.9900 . ?
C4A C3A 1.515(5) . ?
C3A H3AA 0.9900 . ?
C3A H3AB 0.9900 . ?
O30A C19A 1.429(9) . ?
O30A C18A 1.430(10) . ?
C19A H19C 0.9900 . ?
C19A H19D 0.9900 . ?
C19A C20A 1.508(19) . ?
C20A H20C 0.9900 . ?
C20A H20D 0.9900 . ?
C17A H17C 0.9900 . ?
C17A H17D 0.9900 . ?
C17A C18A 1.507(18) . ?
C18A H18C 0.9900 . ?
C18A H18D 0.9900 . ?
C5A H5AA 0.9900 . ?
C5A H5AB 0.9900 . ?
C5A C6A 1.492(5) . ?
C6A H6AA 0.9900 . ?
C6A H6AB 0.9900 . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C7A 1.492(5) . ?
C7A H7AA 0.9900 . ?
C7A H7AB 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
Cu2 Cu1 Na2 163.04(8) . . ?
O8 Cu1 Cu2 40.64(17) . . ?
O8 Cu1 Na2 134.97(19) . . ?
O6 Cu1 Cu2 134.8(2) . . ?
O6 Cu1 Na2 48.8(2) . . ?
O6 Cu1 O8 94.5(3) . . ?
O6 Cu1 O4 169.0(3) . . ?
O3 Cu1 Cu2 133.8(2) . . ?
O3 Cu1 Na2 48.1(2) . . ?
O3 Cu1 O8 172.5(3) . . ?
O3 Cu1 O6 91.5(3) . . ?
O3 Cu1 O4 94.3(3) . . ?
O4 Cu1 Cu2 40.00(19) . . ?
O4 Cu1 Na2 140.0(2) . . ?
O4 Cu1 O8 80.6(2) . . ?
Cu1 Cu2 Na1 164.08(8) . . ?
O8 Cu2 Cu1 40.53(18) . . ?
O8 Cu2 Na1 134.86(19) . . ?
O10 Cu2 Cu1 134.5(2) . . ?
O10 Cu2 Na1 48.8(2) . . ?
O10 Cu2 O8 94.6(3) . . ?
O10 Cu2 O4 167.2(3) . . ?
O5 Cu2 Cu1 134.4(2) . . ?
O5 Cu2 Na1 47.3(2) . . ?
O5 Cu2 O8 171.6(3) . . ?
O5 Cu2 O10 91.1(3) . . ?
O5 Cu2 O4 95.0(3) . . ?
O4 Cu2 Cu1 40.29(18) . . ?
O4 Cu2 Na1 140.6(2) . . ?
O4 Cu2 O8 80.7(2) . . ?
Cu4 Cu3 Na3 165.17(7) . . ?
O22 Cu3 Cu4 39.02(18) . . ?
O22 Cu3 Na3 139.31(19) . . ?
O18 Cu3 Cu4 38.72(17) . . ?
O18 Cu3 Na3 140.07(19) . . ?
O18 Cu3 O22 77.6(2) . . ?
O23 Cu3 Cu4 132.9(2) . . ?
O23 Cu3 Na3 45.9(2) . . ?
O23 Cu3 O22 94.7(3) . . ?
O23 Cu3 O18 170.5(3) . . ?
O19 Cu3 Cu4 133.36(19) . . ?
O19 Cu3 Na3 45.8(2) . . ?
O19 Cu3 O22 170.7(3) . . ?
O19 Cu3 O18 95.5(3) . . ?
O19 Cu3 O23 91.5(2) . . ?
Cu3 Cu4 Na4 167.22(8) . . ?
O22 Cu4 Cu3 39.08(18) . . ?
O22 Cu4 Na4 140.59(19) . . ?
O18 Cu4 Cu3 38.92(18) . . ?
O18 Cu4 Na4 139.50(19) . . ?
O18 Cu4 O22 77.8(2) . . ?
O20 Cu4 Cu3 133.35(19) . . ?
O20 Cu4 Na4 46.7(2) . . ?
O20 Cu4 O22 94.9(3) . . ?
O20 Cu4 O18 171.6(3) . . ?
O20 Cu4 O17 92.2(3) . . ?
O17 Cu4 Cu3 133.3(2) . . ?
O17 Cu4 Na4 45.8(2) . . ?
O17 Cu4 O22 172.1(3) . . ?
O17 Cu4 O18 94.9(3) . . ?
O22 Si11 Na1 104.2(2) . . ?
O22 Si11 O21 109.4(3) . . ?
O22 Si11 C111 112.7(4) . . ?
O24 Si11 Na1 49.7(2) . . ?
O24 Si11 O22 109.3(3) . . ?
O24 Si11 O21 106.2(3) . . ?
O24 Si11 C111 110.3(4) . . ?
O21 Si11 Na1 61.3(2) . . ?
O21 Si11 C111 108.8(4) . . ?
C111 Si11 Na1 142.8(3) . . ?
O15 Si8 Na2 53.7(2) . . ?
O15 Si8 O18 109.4(3) . . ?
O15 Si8 O16 104.8(3) . . ?
O15 Si8 C81 109.8(4) . . ?
O18 Si8 Na2 102.5(2) . . ?
O18 Si8 O16 109.8(3) . . ?
O18 Si8 C81 113.4(4) . . ?
O16 Si8 Na2 56.8(2) . . ?
O16 Si8 C81 109.3(4) . . ?
C81 Si8 Na2 144.1(3) . . ?
O24 Si12 C121 106.5(4) . . ?
O23 Si12 O24 108.8(3) . . ?
O23 Si12 O14 114.2(3) . . ?
O23 Si12 C121 113.8(4) . . ?
O14 Si12 O24 107.5(3) . . ?
O14 Si12 C121 105.5(4) . . ?
O15 Si7 C71 106.5(4) . . ?
O19 Si7 O15 110.5(3) . . ?
O19 Si7 O13 114.6(3) . . ?
O19 Si7 C71 112.8(4) . . ?
O13 Si7 O15 106.1(3) . . ?
O13 Si7 C71 105.6(4) . . ?
O8 Si5 O9 109.6(3) . . ?
O8 Si5 O7 110.1(3) . . ?
O8 Si5 C51B 111.1(6) . . ?
O8 Si5 C51A 111.9(5) . . ?
O9 Si5 O7 107.5(3) . . ?
O9 Si5 C51B 108.4(6) . . ?
O9 Si5 C51A 110.7(6) . . ?
O7 Si5 C51B 110.2(6) . . ?
O7 Si5 C51A 106.9(6) . . ?
O10 Si6 Na1 35.5(2) . . ?
O10 Si6 O9 110.8(3) . . ?
O10 Si6 O14 110.7(3) . . ?
O10 Si6 C61 114.4(4) . . ?
O9 Si6 Na1 141.2(3) . . ?
O9 Si6 O14 105.9(4) . . ?
O9 Si6 C61 107.2(4) . . ?
O14 Si6 Na1 81.6(2) . . ?
O14 Si6 C61 107.5(4) . . ?
C61 Si6 Na1 106.5(4) . . ?
O3 Si1 Na2 32.9(2) . . ?
O3 Si1 O11 112.3(4) . . ?
O3 Si1 O1 111.9(4) . . ?
O3 Si1 C11 113.1(4) . . ?
O11 Si1 Na2 87.7(3) . . ?
O11 Si1 O1 105.0(4) . . ?
O11 Si1 C11 105.7(4) . . ?
O1 Si1 Na2 142.5(3) . . ?
O1 Si1 C11 108.2(4) . . ?
C11 Si1 Na2 101.6(4) . . ?
O5 Si3 Na1 31.4(2) . . ?
O5 Si3 O12 112.0(3) . . ?
O5 Si3 O2 111.7(4) . . ?
O5 Si3 C31 109.9(4) . . ?
O12 Si3 Na1 92.4(3) . . ?
O12 Si3 O2 106.8(4) . . ?
O12 Si3 C31 108.4(4) . . ?
O2 Si3 Na1 142.8(3) . . ?
O2 Si3 C31 107.8(4) . . ?
C31 Si3 Na1 95.2(4) . . ?
O17 Si9 O16 110.9(3) . . ?
O17 Si9 O11 113.2(4) . . ?
O17 Si9 C91 114.3(4) . . ?
O16 Si9 C91 106.4(4) . . ?
O11 Si9 O16 107.4(3) . . ?
O11 Si9 C91 104.1(4) . . ?
O6 Si4 Na2 34.4(2) . . ?
O6 Si4 O7 111.3(3) . . ?
O6 Si4 O13 111.4(3) . . ?
O6 Si4 C41 113.4(4) . . ?
O7 Si4 Na2 141.5(3) . . ?
O7 Si4 C41 107.2(4) . . ?
O13 Si4 Na2 83.5(2) . . ?
O13 Si4 O7 106.1(4) . . ?
O13 Si4 C41 107.1(4) . . ?
C41 Si4 Na2 105.1(4) . . ?
O4 Si2 O1 109.7(4) . . ?
O4 Si2 O2 110.5(4) . . ?
O4 Si2 C21 114.4(5) . . ?
O1 Si2 C21 105.6(5) . . ?
O2 Si2 O1 106.0(4) . . ?
O2 Si2 C21 110.1(5) . . ?
O20 Si10 O21 111.4(3) . . ?
O20 Si10 O12 112.8(3) . . ?
O20 Si10 C101 111.7(4) . . ?
O21 Si10 O12 108.0(4) . . ?
O21 Si10 C101 106.2(4) . . ?
O12 Si10 C101 106.4(4) . . ?
Cu2 Na1 Si11 74.20(8) . . ?
Cu2 Na1 Si6 58.44(8) . . ?
Cu2 Na1 Si3 57.60(8) . . ?
Si11 Na1 Si6 89.10(10) . . ?
Si11 Na1 Si3 84.42(10) . . ?
Si6 Na1 Si3 114.98(11) . . ?
O10 Na1 Cu2 37.40(16) . . ?
O10 Na1 Si11 90.35(18) . . ?
O10 Na1 Si6 23.19(16) . . ?
O10 Na1 Si3 92.07(19) . . ?
O10 Na1 O24 80.6(2) . . ?
O10 Na1 O21 112.6(2) . . ?
O10 Na1 O31 156.4(3) . . ?
O10 Na1 O25 90.0(3) . . ?
O24 Na1 Cu2 82.12(16) . . ?
O24 Na1 Si11 28.08(15) . . ?
O24 Na1 Si6 70.02(17) . . ?
O24 Na1 Si3 110.94(19) . . ?
O24 Na1 O21 56.33(19) . . ?
O21 Na1 Cu2 83.55(15) . . ?
O21 Na1 Si11 30.13(14) . . ?
O21 Na1 Si6 117.65(17) . . ?
O21 Na1 Si3 64.83(15) . . ?
O5 Na1 Cu2 37.07(17) . . ?
O5 Na1 Si11 83.44(19) . . ?
O5 Na1 Si6 93.88(19) . . ?
O5 Na1 Si3 21.10(17) . . ?
O5 Na1 O10 71.0(2) . . ?
O5 Na1 O24 104.9(2) . . ?
O5 Na1 O21 73.5(2) . . ?
O5 Na1 O31 132.5(3) . . ?
O5 Na1 O25 97.3(3) . . ?
O31 Na1 Cu2 162.4(2) . . ?
O31 Na1 Si11 91.8(2) . . ?
O31 Na1 Si6 133.4(2) . . ?
O31 Na1 Si3 111.5(2) . . ?
O31 Na1 O24 90.4(2) . . ?
O31 Na1 O21 79.1(2) . . ?
O25 Na1 Cu2 106.4(2) . . ?
O25 Na1 Si11 179.3(3) . . ?
O25 Na1 Si6 90.9(3) . . ?
O25 Na1 Si3 96.2(3) . . ?
O25 Na1 O24 151.4(4) . . ?
O25 Na1 O21 150.1(3) . . ?
O25 Na1 O31 87.7(3) . . ?
Cu1 Na2 Si8 75.55(8) . . ?
Cu1 Na2 Si1 58.12(8) . . ?
Cu1 Na2 Si4 58.47(8) . . ?
Cu1 Na2 C5B 80.5(3) . . ?
Cu1 Na2 C5A 79.6(3) . . ?
Si8 Na2 Si1 86.24(10) . . ?
Si8 Na2 Si4 88.34(10) . . ?
Si4 Na2 Si1 115.64(11) . . ?
O6 Na2 Cu1 37.85(16) . . ?
O6 Na2 Si8 90.07(18) . . ?
O6 Na2 Si1 93.36(19) . . ?
O6 Na2 Si4 22.53(16) . . ?
O6 Na2 O15 79.8(2) . . ?
O6 Na2 O16 113.5(2) . . ?
O6 Na2 O40 152.2(3) . . ?
O6 Na2 O27 89.8(3) . . ?
O6 Na2 C5B 75.5(5) . . ?
O6 Na2 C5A 67.1(4) . . ?
O15 Na2 Cu1 83.88(15) . . ?
O15 Na2 Si8 28.93(15) . . ?
O15 Na2 Si1 113.66(18) . . ?
O15 Na2 Si4 68.82(16) . . ?
O15 Na2 O16 56.90(19) . . ?
O15 Na2 C5B 154.6(5) . . ?
O15 Na2 C5A 143.3(5) . . ?
O16 Na2 Cu1 85.72(16) . . ?
O16 Na2 Si8 30.26(14) . . ?
O16 Na2 Si1 67.17(15) . . ?
O16 Na2 Si4 117.42(17) . . ?
O16 Na2 C5B 140.6(5) . . ?
O16 Na2 C5A 151.8(5) . . ?
O3 Na2 Cu1 37.57(16) . . ?
O3 Na2 Si8 87.07(19) . . ?
O3 Na2 Si1 21.74(17) . . ?
O3 Na2 Si4 93.97(19) . . ?
O3 Na2 O6 71.6(2) . . ?
O3 Na2 O15 109.0(2) . . ?
O3 Na2 O16 77.8(2) . . ?
O3 Na2 O40 136.1(3) . . ?
O3 Na2 O27 93.0(3) . . ?
O3 Na2 C5B 68.9(4) . . ?
O3 Na2 C5A 75.9(5) . . ?
O40 Na2 Cu1 166.6(2) . . ?
O40 Na2 Si8 93.4(2) . . ?
O40 Na2 Si1 114.4(2) . . ?
O40 Na2 Si4 129.9(2) . . ?
O40 Na2 O15 90.0(2) . . ?
O40 Na2 O16 80.9(2) . . ?
O40 Na2 C5B 109.1(4) . . ?
O40 Na2 C5A 111.8(3) . . ?
O27 Na2 Cu1 104.4(2) . . ?
O27 Na2 Si8 179.8(3) . . ?
O27 Na2 Si1 93.9(3) . . ?
O27 Na2 Si4 91.5(3) . . ?
O27 Na2 O15 150.9(3) . . ?
O27 Na2 O16 149.9(3) . . ?
O27 Na2 O40 86.7(3) . . ?
O27 Na2 C5B 25.2(3) . . ?
O27 Na2 C5A 25.2(2) . . ?
C5B Na2 Si8 154.7(3) . . ?
C5B Na2 Si1 74.3(4) . . ?
C5B Na2 Si4 85.9(5) . . ?
C5A Na2 Si8 154.7(3) . . ?
C5A Na2 Si1 84.6(5) . . ?
C5A Na2 Si4 74.6(4) . . ?
Cu3 Na3 Na4 142.59(13) . 2 ?
O23 Na3 Cu3 36.14(16) . . ?
O23 Na3 Na4 127.2(2) . 2 ?
O23 Na3 O35 91.0(2) . . ?
O23 Na3 O39 146.5(3) . . ?
O23 Na3 O38 121.2(3) . 2 ?
O23 Na3 O37 83.2(3) . 2 ?
O19 Na3 Cu3 35.93(16) . . ?
O19 Na3 Na4 129.6(2) . 2 ?
O19 Na3 O23 71.9(2) . . ?
O19 Na3 O35 91.9(2) . . ?
O19 Na3 O39 140.3(3) . . ?
O19 Na3 O38 84.3(2) . 2 ?
O19 Na3 O37 129.2(3) . 2 ?
O35 Na3 Cu3 89.40(17) . . ?
O35 Na3 Na4 127.9(2) . 2 ?
O35 Na3 O38 144.0(3) . 2 ?
O35 Na3 O37 132.9(3) . 2 ?
O39 Na3 Cu3 169.8(2) . . ?
O39 Na3 Na4 47.24(17) . 2 ?
O39 Na3 O35 81.0(2) . . ?
O39 Na3 O38 79.4(3) . 2 ?
O39 Na3 O37 79.0(3) . 2 ?
O38 Na3 Cu3 107.0(2) 2 . ?
O38 Na3 Na4 45.36(19) 2 2 ?
O38 Na3 O37 71.8(3) 2 2 ?
O37 Na3 Cu3 110.3(2) 2 . ?
O37 Na3 Na4 44.8(2) 2 2 ?
Cu4 Na4 Na3 134.73(13) . 2_545 ?
O20 Na4 Cu4 36.68(16) . . ?
O20 Na4 Na3 120.8(2) . 2_545 ?
O20 Na4 O39 84.2(3) . 2_545 ?
O20 Na4 O29 102.3(3) . . ?
O20 Na4 O38 104.7(3) . . ?
O20 Na4 O37 164.9(3) . . ?
O20 Na4 C17B 83.0(6) . . ?
O17 Na4 Cu4 36.73(17) . . ?
O17 Na4 Na3 123.5(2) . 2_545 ?
O17 Na4 O20 73.2(2) . . ?
O17 Na4 O39 89.2(3) . 2_545 ?
O17 Na4 O29 91.6(3) . . ?
O17 Na4 O38 170.0(3) . . ?
O17 Na4 O37 101.9(3) . . ?
O17 Na4 C17B 105.6(7) . . ?
O39 Na4 Cu4 89.14(19) 2_545 . ?
O39 Na4 Na3 45.61(18) 2_545 2_545 ?
O39 Na4 C17B 156.6(6) 2_545 . ?
O29 Na4 Cu4 95.4(2) . . ?
O29 Na4 Na3 129.6(3) . 2_545 ?
O29 Na4 O39 173.4(3) . 2_545 ?
O29 Na4 O38 98.4(3) . . ?
O29 Na4 O37 91.9(3) . . ?
O29 Na4 C17B 28.3(5) . . ?
O38 Na4 Cu4 141.2(3) . . ?
O38 Na4 Na3 48.80(19) . 2_545 ?
O38 Na4 O39 80.9(3) . 2_545 ?
O38 Na4 C17B 83.7(7) . . ?
O37 Na4 Cu4 137.9(3) . . ?
O37 Na4 Na3 49.7(2) . 2_545 ?
O37 Na4 O39 81.5(3) . 2_545 ?
O37 Na4 O38 77.6(3) . . ?
O37 Na4 C17B 112.1(6) . . ?
C17B Na4 Cu4 92.1(7) . . ?
C17B Na4 Na3 129.3(7) . 2_545 ?
Cu1 O8 Cu2 98.8(3) . . ?
Si5 O8 Cu1 122.4(4) . . ?
Si5 O8 Cu2 122.5(4) . . ?
Cu1 O6 Na2 93.4(3) . . ?
Si4 O6 Cu1 134.6(4) . . ?
Si4 O6 Na2 123.1(3) . . ?
Cu2 O10 Na1 93.8(3) . . ?
Si6 O10 Cu2 134.6(4) . . ?
Si6 O10 Na1 121.3(4) . . ?
Cu4 O22 Cu3 101.9(3) . . ?
Si11 O22 Cu3 125.7(4) . . ?
Si11 O22 Cu4 126.2(4) . . ?
Si8 O15 Si7 124.6(4) . . ?
Si8 O15 Na2 97.4(3) . . ?
Si7 O15 Na2 123.0(3) . . ?
Cu4 O18 Cu3 102.4(3) . . ?
Si8 O18 Cu3 126.3(4) . . ?
Si8 O18 Cu4 124.7(4) . . ?
Cu4 O20 Na4 96.6(3) . . ?
Si10 O20 Cu4 129.7(4) . . ?
Si10 O20 Na4 130.8(4) . . ?
Si11 O24 Si12 124.4(4) . . ?
Si11 O24 Na1 102.3(3) . . ?
Si12 O24 Na1 122.3(3) . . ?
Cu4 O17 Na4 97.5(3) . . ?
Si9 O17 Cu4 131.2(4) . . ?
Si9 O17 Na4 129.2(4) . . ?
Si8 O16 Si9 123.7(4) . . ?
Si8 O16 Na2 92.9(3) . . ?
Si9 O16 Na2 125.2(3) . . ?
Cu3 O23 Na3 97.9(3) . . ?
Si12 O23 Cu3 133.5(4) . . ?
Si12 O23 Na3 127.5(4) . . ?
Cu3 O19 Na3 98.3(3) . . ?
Si7 O19 Cu3 132.2(4) . . ?
Si7 O19 Na3 128.5(4) . . ?
Cu1 O3 Na2 94.3(3) . . ?
Si1 O3 Cu1 134.9(4) . . ?
Si1 O3 Na2 125.4(4) . . ?
Si11 O21 Na1 88.6(3) . . ?
Si10 O21 Si11 125.5(4) . . ?
Si10 O21 Na1 126.7(3) . . ?
Si5 O9 Si6 125.5(4) . . ?
Si5 O7 Si4 125.2(4) . . ?
Cu2 O5 Na1 95.6(3) . . ?
Si3 O5 Cu2 134.3(4) . . ?
Si3 O5 Na1 127.5(4) . . ?
Si1 O11 Si9 133.6(4) . . ?
Si7 O13 Si4 129.7(4) . . ?
Cu2 O4 Cu1 99.7(3) . . ?
Si2 O4 Cu1 128.3(4) . . ?
Si2 O4 Cu2 130.2(4) . . ?
Si12 O14 Si6 129.2(4) . . ?
Si3 O12 Si10 133.9(4) . . ?
Si2 O1 Si1 125.5(5) . . ?
Si2 O2 Si3 129.7(4) . . ?
C111 C116 H116 119.6 . . ?
C111 C116 C115 120.8(10) . . ?
C115 C116 H116 119.6 . . ?
C81 C82 H82 122.4 . . ?
C83 C82 H82 122.4 . . ?
C83 C82 C81 115.3(9) . . ?
C126 C121 Si12 122.7(7) . . ?
C126 C121 C122 118.7(9) . . ?
C122 C121 Si12 118.5(7) . . ?
C76 C71 Si7 121.7(7) . . ?
C76 C71 C72 118.5(9) . . ?
C72 C71 Si7 119.7(7) . . ?
C42 C41 Si4 121.6(9) . . ?
C46 C41 Si4 124.7(10) . . ?
C46 C41 C42 113.6(11) . . ?
C12 C11 Si1 120.5(8) . . ?
C12 C11 C16 118.1(10) . . ?
C16 C11 Si1 121.1(8) . . ?
C62 C61 Si6 121.1(9) . . ?
C66 C61 Si6 122.8(9) . . ?
C66 C61 C62 115.9(11) . . ?
C116 C111 Si11 121.8(7) . . ?
C112 C111 Si11 120.8(7) . . ?
C112 C111 C116 117.3(8) . . ?
C71 C76 H76 119.9 . . ?
C75 C76 C71 120.3(10) . . ?
C75 C76 H76 119.9 . . ?
C82 C81 Si8 120.2(7) . . ?
C86 C81 Si8 121.5(7) . . ?
C86 C81 C82 118.1(8) . . ?
C52B C51B Si5 118.4(11) . . ?
C52B C51B C56B 120.0 . . ?
C56B C51B Si5 121.6(11) . . ?
C51B C52B H52B 120.0 . . ?
C51B C52B C53B 120.0 . . ?
C53B C52B H52B 120.0 . . ?
C52B C53B H53B 120.0 . . ?
C54B C53B C52B 120.0 . . ?
C54B C53B H53B 120.0 . . ?
C53B C54B H54B 120.0 . . ?
C53B C54B C55B 120.0 . . ?
C55B C54B H54B 120.0 . . ?
C54B C55B H55B 120.0 . . ?
C56B C55B C54B 120.0 . . ?
C56B C55B H55B 120.0 . . ?
C51B C56B H56B 120.0 . . ?
C55B C56B C51B 120.0 . . ?
C55B C56B H56B 120.0 . . ?
C92 C91 Si9 120.1(8) . . ?
C96 C91 Si9 122.0(8) . . ?
C96 C91 C92 117.3(10) . . ?
C121 C126 H126 119.9 . . ?
C125 C126 C121 120.2(10) . . ?
C125 C126 H126 119.9 . . ?
C111 C112 H112 119.3 . . ?
C113 C112 C111 121.4(9) . . ?
C113 C112 H112 119.3 . . ?
C13 C14 H14 118.8 . . ?
C13 C14 C15 122.4(11) . . ?
C15 C14 H14 118.8 . . ?
C113 C114 H114 120.0 . . ?
C113 C114 C115 120.0(10) . . ?
C115 C114 H114 120.0 . . ?
C85 C84 H84 120.5 . . ?
C85 C84 C83 119.1(9) . . ?
C83 C84 H84 120.5 . . ?
C32 C31 Si3 121.7(8) . . ?
C36 C31 Si3 121.6(9) . . ?
C36 C31 C32 116.5(10) . . ?
C81 C86 C85 121.5(10) . . ?
C23 C22 H22 116.3 . . ?
C21 C22 H22 116.3 . . ?
C21 C22 C23 127.5(13) . . ?
C73 C74 H74 120.4 . . ?
C75 C74 H74 120.4 . . ?
C75 C74 C73 119.3(10) . . ?
C123 C124 H124 119.6 . . ?
C125 C124 H124 119.6 . . ?
C125 C124 C123 120.7(9) . . ?
C71 C72 H72 120.1 . . ?
C73 C72 C71 119.8(10) . . ?
C73 C72 H72 120.1 . . ?
C124 C123 H123 120.3 . . ?
C124 C123 C122 119.4(10) . . ?
C122 C123 H123 120.3 . . ?
C74 C73 H73 119.3 . . ?
C72 C73 C74 121.5(10) . . ?
C72 C73 H73 119.3 . . ?
C102 C101 Si10 120.5(8) . . ?
C106 C101 Si10 123.5(8) . . ?
C106 C101 C102 115.8(10) . . ?
C112 C113 H113 120.0 . . ?
C114 C113 C112 120.0(10) . . ?
C114 C113 H113 120.0 . . ?
C84 C85 C86 120.6(10) . . ?
C84 C85 H85 119.7 . . ?
C86 C85 H85 119.7 . . ?
C22 C23 H23 122.4 . . ?
C22 C23 C24 115.3(16) . . ?
C24 C23 H23 122.4 . . ?
C121 C122 H122 119.8 . . ?
C123 C122 C121 120.4(10) . . ?
C123 C122 H122 119.8 . . ?
C61 C62 H62 118.5 . . ?
C63 C62 C61 122.9(14) . . ?
C63 C62 H62 118.5 . . ?
C82 C83 C84 125.2(9) . . ?
C82 C83 H83 117.4 . . ?
C84 C83 H83 117.4 . . ?
C102 C103 H103 118.7 . . ?
C104 C103 H103 118.7 . . ?
C104 C103 C102 122.7(13) . . ?
C116 C115 H115 119.9 . . ?
C114 C115 C116 120.1(11) . . ?
C114 C115 H115 119.9 . . ?
C126 C125 H125 119.7 . . ?
C124 C125 C126 120.6(10) . . ?
C124 C125 H125 119.7 . . ?
C31 C32 H32 118.5 . . ?
C33 C32 C31 122.9(12) . . ?
C33 C32 H32 118.5 . . ?
C14 C13 H13 120.4 . . ?
C14 C13 C12 119.2(11) . . ?
C12 C13 H13 120.4 . . ?
C11 C12 C13 121.3(12) . . ?
C11 C12 H12 119.4 . . ?
C13 C12 H12 119.4 . . ?
C101 C102 H102 119.5 . . ?
C103 C102 C101 121.0(11) . . ?
C103 C102 H102 119.5 . . ?
C11 C16 H16 119.0 . . ?
C15 C16 C11 122.0(11) . . ?
C15 C16 H16 119.0 . . ?
C31 C36 H36 120.1 . . ?
C31 C36 C35 119.7(12) . . ?
C35 C36 H36 120.1 . . ?
C22 C21 Si2 121.1(9) . . ?
C22 C21 C26 116.0(12) . . ?
C26 C21 Si2 120.8(10) . . ?
C76 C75 H75 119.7 . . ?
C74 C75 C76 120.7(10) . . ?
C74 C75 H75 119.7 . . ?
C91 C92 H92 119.2 . . ?
C93 C92 C91 121.6(12) . . ?
C93 C92 H92 119.2 . . ?
C101 C106 H106 119.4 . . ?
C101 C106 C105 121.2(11) . . ?
C105 C106 H106 119.4 . . ?
C68 O40 Na2 128.7(6) . . ?
C67 O40 Na2 121.1(6) . . ?
C67 O40 C68 109.9(7) . . ?
C40 O35 Na3 115.7(5) . . ?
C37 O35 Na3 133.3(6) . . ?
C37 O35 C40 109.8(7) . . ?
C5B O27 Na2 109.6(9) . . ?
C5B O27 C0AA 109.7(16) . . ?
C0AA O27 Na2 120.3(9) . . ?
C5A O27 Na2 109.9(8) . . ?
C1 O27 Na2 134.8(9) . . ?
C1 O27 C5A 110.8(12) . . ?
C8 O31 Na1 127.6(6) . . ?
C8 O31 C9 110.4(7) . . ?
C9 O31 Na1 122.0(6) . . ?
Na3 O39 Na4 87.2(2) . 2 ?
C1B O25 Na1 109.1(10) . . ?
C1B O25 C4B 99.1(19) . . ?
C4B O25 Na1 131.7(14) . . ?
C1A O25 Na1 112.0(11) . . ?
C4A O25 Na1 136.4(9) . . ?
C4A O25 C1A 111.6(14) . . ?
C17B O29 Na4 99.1(17) . . ?
C17B O29 C20B 116(2) . . ?
C20B O29 Na4 137.9(15) . . ?
C20A O29 Na4 126.9(14) . . ?
C17A O29 Na4 115.2(11) . . ?
C17A O29 C20A 107.9(15) . . ?
O31 C8 H8A 109.7 . . ?
O31 C8 H8B 109.7 . . ?
O31 C8 C9 109.9(8) . 3_666 ?
H8A C8 H8B 108.2 . . ?
C9 C8 H8A 109.7 3_666 . ?
C9 C8 H8B 109.7 3_666 . ?
O40 C68 H68A 109.8 . . ?
O40 C68 H68B 109.8 . . ?
O40 C68 C67 109.5(8) . 3_565 ?
H68A C68 H68B 108.2 . . ?
C67 C68 H68A 109.8 3_565 . ?
C67 C68 H68B 109.8 3_565 . ?
Na4 O38 Na3 85.8(3) . 2_545 ?
O40 C67 C68 110.3(8) . 3_565 ?
O40 C67 H67A 109.6 . . ?
O40 C67 H67B 109.6 . . ?
C68 C67 H67A 109.6 3_565 . ?
C68 C67 H67B 109.6 3_565 . ?
H67A C67 H67B 108.1 . . ?
C38 O36 C39 107.7(10) . . ?
O31 C9 C8 109.5(9) . 3_666 ?
O31 C9 H9A 109.8 . . ?
O31 C9 H9B 109.8 . . ?
C8 C9 H9A 109.8 3_666 . ?
C8 C9 H9B 109.8 3_666 . ?
H9A C9 H9B 108.2 . . ?
Na4 O37 Na3 85.5(3) . 2_545 ?
C130 C131 H131 121.0 . . ?
C130 C131 C132 118.0(12) . . ?
C132 C131 H131 121.0 . . ?
C57 O32 C60 109.3(13) . . ?
H50A C50 H50B 108.5 . . ?
O41 C50 H50A 110.2 . . ?
O41 C50 H50B 110.2 . . ?
O41 C50 C49 107.5(11) . . ?
C49 C50 H50A 110.2 . . ?
C49 C50 H50B 110.2 . . ?
C59 O33 C58 110.3(15) . . ?
C127 C128 H128 119.2 . . ?
C127 C128 C129 121.5(13) . . ?
C129 C128 H128 119.2 . . ?
C33 C34 H34 120.2 . . ?
C33 C34 C35 119.5(13) . . ?
C35 C34 H34 120.2 . . ?
C2B O26B C3B 115(2) . . ?
C43 C44 H44 119.8 . . ?
C45 C44 H44 119.8 . . ?
C45 C44 C43 120.4(14) . . ?
C128 C127 H127 118.9 . . ?
C128 C127 C132 122.2(14) . 4_576 ?
C132 C127 H127 118.9 4_576 . ?
O35 C40 H40A 109.4 . . ?
O35 C40 H40B 109.4 . . ?
H40A C40 H40B 108.0 . . ?
C39 C40 O35 111.0(11) . . ?
C39 C40 H40A 109.4 . . ?
C39 C40 H40B 109.4 . . ?
C41 C42 H42 119.1 . . ?
C43 C42 C41 121.7(13) . . ?
C43 C42 H42 119.1 . . ?
O25 C1B H1BA 107.1 . . ?
O25 C1B H1BB 107.1 . . ?
H1BA C1B H1BB 106.8 . . ?
C2B C1B O25 121(2) . . ?
C2B C1B H1BA 107.1 . . ?
C2B C1B H1BB 107.1 . . ?
N1 C133 C130 176.8(16) . . ?
C131 C130 C133 121.1(13) . . ?
C131 C130 C129 122.3(13) . 4_675 ?
C133 C130 C129 116.6(12) . 4_675 ?
C103 C104 H104 120.8 . . ?
C103 C104 C105 118.4(12) . . ?
C105 C104 H104 120.8 . . ?
C96 C95 H95 121.2 . . ?
C96 C95 C94 117.5(14) . . ?
C94 C95 H95 121.2 . . ?
C14 C15 H15 121.5 . . ?
C16 C15 C14 116.9(12) . . ?
C16 C15 H15 121.5 . . ?
O36 C39 H39A 109.7 . . ?
O36 C39 H39B 109.7 . . ?
C40 C39 O36 109.9(10) . . ?
C40 C39 H39A 109.7 . . ?
C40 C39 H39B 109.7 . . ?
H39A C39 H39B 108.2 . . ?
C91 C96 H96 118.8 . . ?
C95 C96 C91 122.5(13) . . ?
C95 C96 H96 118.8 . . ?
C128 C129 C130 117.3(13) . 4_576 ?
C128 C129 H129 121.4 . . ?
C130 C129 H129 121.4 4_576 . ?
O35 C37 H37A 109.4 . . ?
O35 C37 H37B 109.4 . . ?
O35 C37 C38 111.4(11) . . ?
H37A C37 H37B 108.0 . . ?
C38 C37 H37A 109.4 . . ?
C38 C37 H37B 109.4 . . ?
C48 O42 C49 109.3(11) . 3_566 ?
C50 O41 C47 110.2(10) . 1_455 ?
C7B O28 C6B 112.1(16) . . ?
C6A O28 C7A 109.0(17) . . ?
C19B O30B C18B 109(3) . . ?
C63 C64 H64 120.7 . . ?
C63 C64 C65 118.5(12) . . ?
C65 C64 H64 120.7 . . ?
C136 C137 C140 121.0(15) . . ?
C138 C137 C136 119.1(15) . . ?
C138 C137 C140 119.9(16) . . ?
C61 C66 H66 118.9 . . ?
C61 C66 C65 122.2(13) . . ?
C65 C66 H66 118.9 . . ?
O41 C47 H47A 109.7 1_655 . ?
O41 C47 H47B 109.7 1_655 . ?
H47A C47 H47B 108.2 . . ?
C48 C47 O41 110.0(12) 3_666 1_655 ?
C48 C47 H47A 109.7 3_666 . ?
C48 C47 H47B 109.7 3_666 . ?
C92 C93 H93 120.8 . . ?
C94 C93 C92 118.4(13) . . ?
C94 C93 H93 120.8 . . ?
C32 C33 H33 119.5 . . ?
C34 C33 C32 121.1(13) . . ?
C34 C33 H33 119.5 . . ?
C106 C105 H105 119.6 . . ?
C104 C105 C106 120.8(12) . . ?
C104 C105 H105 119.6 . . ?
C137 C136 H136 119.2 . . ?
C135 C136 C137 121.7(15) 1_455 . ?
C135 C136 H136 119.2 1_455 . ?
C50 C49 H49A 109.5 . . ?
C50 C49 H49B 109.5 . . ?
O42 C49 C50 110.8(11) 3_566 . ?
O42 C49 H49A 109.5 3_566 . ?
O42 C49 H49B 109.5 3_566 . ?
H49A C49 H49B 108.1 . . ?
C44 C43 C42 118.7(14) . . ?
C44 C43 H43 120.6 . . ?
C42 C43 H43 120.6 . . ?
C36 C35 H35 119.9 . . ?
C34 C35 C36 120.2(13) . . ?
C34 C35 H35 119.9 . . ?
O42 C48 H48A 109.4 . . ?
O42 C48 H48B 109.4 . . ?
C47 C48 O42 111.1(13) 3_666 . ?
C47 C48 H48A 109.4 3_666 . ?
C47 C48 H48B 109.4 3_666 . ?
H48A C48 H48B 108.0 . . ?
C131 C132 H132 120.7 . . ?
C127 C132 C131 118.5(14) 4_675 . ?
C127 C132 H132 120.7 4_675 . ?
O28 C6B H6BA 109.3 . . ?
O28 C6B H6BB 109.3 . . ?
O28 C6B C5B 111.8(16) . . ?
H6BA C6B H6BB 107.9 . . ?
C5B C6B H6BA 109.3 . . ?
C5B C6B H6BB 109.3 . . ?
O32 C60 H60A 109.4 . . ?
O32 C60 H60B 109.4 . . ?
O32 C60 C59 111.2(14) . . ?
H60A C60 H60B 108.0 . . ?
C59 C60 H60A 109.4 . . ?
C59 C60 H60B 109.4 . . ?
O25 C4B H4BA 109.6 . . ?
O25 C4B H4BB 109.6 . . ?
H4BA C4B H4BB 108.1 . . ?
C3B C4B O25 110(2) . . ?
C3B C4B H4BA 109.6 . . ?
C3B C4B H4BB 109.6 . . ?
N2 C140 C137 178.2(19) 2 . ?
C137 C138 H138 120.2 . . ?
C139 C138 C137 119.6(16) . . ?
C139 C138 H138 120.2 . . ?
C62 C63 H63 120.2 . . ?
C64 C63 C62 119.7(14) . . ?
C64 C63 H63 120.2 . . ?
C136 C135 H135 121.7 1_655 . ?
C136 C135 C134 116.7(16) 1_655 . ?
C134 C135 H135 121.7 . . ?
O36 C38 C37 111.8(11) . . ?
O36 C38 H38A 109.3 . . ?
O36 C38 H38B 109.3 . . ?
C37 C38 H38A 109.3 . . ?
C37 C38 H38B 109.3 . . ?
H38A C38 H38B 107.9 . . ?
C64 C65 C66 120.6(14) . . ?
C64 C65 H65 119.7 . . ?
C66 C65 H65 119.7 . . ?
C135 C134 H134 119.8 . . ?
C139 C134 C135 120.3(15) 1_655 . ?
C139 C134 H134 119.8 1_655 . ?
Na4 C17B H17A 128.3 . . ?
Na4 C17B H17B 57.4 . . ?
O29 C17B Na4 52.6(12) . . ?
O29 C17B H17A 109.9 . . ?
O29 C17B H17B 109.9 . . ?
O29 C17B C18B 109(3) . . ?
H17A C17B H17B 108.3 . . ?
C18B C17B Na4 122(3) . . ?
C18B C17B H17A 109.9 . . ?
C18B C17B H17B 109.9 . . ?
C138 C139 C134 122.7(16) . 1_455 ?
C138 C139 H139 118.7 . . ?
C134 C139 H139 118.7 1_455 . ?
C95 C94 H94 119.1 . . ?
C93 C94 C95 121.9(14) . . ?
C93 C94 H94 119.1 . . ?
O30B C18B C17B 115(3) . . ?
O30B C18B H18A 108.4 . . ?
O30B C18B H18B 108.4 . . ?
C17B C18B H18A 108.4 . . ?
C17B C18B H18B 108.4 . . ?
H18A C18B H18B 107.5 . . ?
O32 C57 H57A 109.6 . . ?
O32 C57 H57B 109.6 . . ?
O32 C57 C58 110.3(16) . . ?
H57A C57 H57B 108.1 . . ?
C58 C57 H57A 109.6 . . ?
C58 C57 H57B 109.6 . . ?
O33 C59 C60 110.5(14) . . ?
O33 C59 H59A 109.5 . . ?
O33 C59 H59B 109.5 . . ?
C60 C59 H59A 109.5 . . ?
C60 C59 H59B 109.5 . . ?
H59A C59 H59B 108.1 . . ?
O29 C20B H20A 108.5 . . ?
O29 C20B H20B 108.5 . . ?
O29 C20B C19B 115(2) . . ?
H20A C20B H20B 107.5 . . ?
C19B C20B H20A 108.5 . . ?
C19B C20B H20B 108.5 . . ?
Na2 C5B H5BA 72.2 . . ?
Na2 C5B H5BB 88.5 . . ?
O27 C5B Na2 45.2(6) . . ?
O27 C5B C6B 124.1(16) . . ?
O27 C5B H5BA 106.3 . . ?
O27 C5B H5BB 106.3 . . ?
C6B C5B Na2 164.7(17) . . ?
C6B C5B H5BA 106.3 . . ?
C6B C5B H5BB 106.3 . . ?
H5BA C5B H5BB 106.4 . . ?
C41 C46 H46 117.7 . . ?
C41 C46 C45 124.5(16) . . ?
C45 C46 H46 117.7 . . ?
C26 C25 H25 118.6 . . ?
C24 C25 H25 118.6 . . ?
C24 C25 C26 122.8(17) . . ?
O26B C2B H2BA 108.1 . . ?
O26B C2B H2BB 108.1 . . ?
C1B C2B O26B 117(3) . . ?
C1B C2B H2BA 108.1 . . ?
C1B C2B H2BB 108.1 . . ?
H2BA C2B H2BB 107.3 . . ?
C44 C45 C46 120.5(17) . . ?
C44 C45 H45 119.8 . . ?
C46 C45 H45 119.8 . . ?
C21 C26 C25 117.1(16) . . ?
C21 C26 H26 121.4 . . ?
C25 C26 H26 121.4 . . ?
O26B C3B H3BA 109.9 . . ?
O26B C3B H3BB 109.9 . . ?
C4B C3B O26B 109(3) . . ?
C4B C3B H3BA 109.9 . . ?
C4B C3B H3BB 109.9 . . ?
H3BA C3B H3BB 108.3 . . ?
C23 C24 H24 119.5 . . ?
C25 C24 C23 120.9(16) . . ?
C25 C24 H24 119.5 . . ?
O30B C19B C20B 104(2) . . ?
O30B C19B H19A 110.9 . . ?
O30B C19B H19B 110.9 . . ?
C20B C19B H19A 110.9 . . ?
C20B C19B H19B 110.9 . . ?
H19A C19B H19B 108.9 . . ?
O33 C58 C57 109.9(16) . . ?
O33 C58 H58A 109.7 . . ?
O33 C58 H58B 109.7 . . ?
C57 C58 H58A 109.7 . . ?
C57 C58 H58B 109.7 . . ?
H58A C58 H58B 108.2 . . ?
C56A C51A Si5 120.3(8) . . ?
C56A C51A C52A 120.0 . . ?
C52A C51A Si5 119.3(8) . . ?
C51A C56A H56A 120.0 . . ?
C55A C56A C51A 120.0 . . ?
C55A C56A H56A 120.0 . . ?
C56A C55A H55A 120.0 . . ?
C54A C55A C56A 120.0 . . ?
C54A C55A H55A 120.0 . . ?
C55A C54A H54A 120.0 . . ?
C55A C54A C53A 120.0 . . ?
C53A C54A H54A 120.0 . . ?
C54A C53A H53A 120.0 . . ?
C54A C53A C52A 120.0 . . ?
C52A C53A H53A 120.0 . . ?
C51A C52A H52A 120.0 . . ?
C53A C52A C51A 120.0 . . ?
C53A C52A H52A 120.0 . . ?
O27 C0AA H0AA 108.6 . . ?
O27 C0AA H0AB 108.6 . . ?
O27 C0AA C7B 114.5(16) . . ?
H0AA C0AA H0AB 107.6 . . ?
C7B C0AA H0AA 108.6 . . ?
C7B C0AA H0AB 108.6 . . ?
O28 C7B C0AA 121.2(17) . . ?
O28 C7B H7BA 107.0 . . ?
O28 C7B H7BB 107.0 . . ?
C0AA C7B H7BA 107.0 . . ?
C0AA C7B H7BB 107.0 . . ?
H7BA C7B H7BB 106.8 . . ?
C3A O26A C2A 110.8(15) . . ?
O26A C2A H2AA 108.4 . . ?
O26A C2A H2AB 108.4 . . ?
H2AA C2A H2AB 107.4 . . ?
C1A C2A O26A 115.7(17) . . ?
C1A C2A H2AA 108.4 . . ?
C1A C2A H2AB 108.4 . . ?
O25 C1A H1AA 106.9 . . ?
O25 C1A H1AB 106.9 . . ?
C2A C1A O25 122(2) . . ?
C2A C1A H1AA 106.9 . . ?
C2A C1A H1AB 106.9 . . ?
H1AA C1A H1AB 106.7 . . ?
O25 C4A H4AA 108.7 . . ?
O25 C4A H4AB 108.7 . . ?
O25 C4A C3A 114.3(14) . . ?
H4AA C4A H4AB 107.6 . . ?
C3A C4A H4AA 108.7 . . ?
C3A C4A H4AB 108.7 . . ?
O26A C3A C4A 107.9(15) . . ?
O26A C3A H3AA 110.1 . . ?
O26A C3A H3AB 110.1 . . ?
C4A C3A H3AA 110.1 . . ?
C4A C3A H3AB 110.1 . . ?
H3AA C3A H3AB 108.4 . . ?
C19A O30A C18A 108.5(18) . . ?
O30A C19A H19C 109.5 . . ?
O30A C19A H19D 109.5 . . ?
O30A C19A C20A 111(2) . . ?
H19C C19A H19D 108.0 . . ?
C20A C19A H19C 109.5 . . ?
C20A C19A H19D 109.5 . . ?
O29 C20A C19A 114.6(18) . . ?
O29 C20A H20C 108.6 . . ?
O29 C20A H20D 108.6 . . ?
C19A C20A H20C 108.6 . . ?
C19A C20A H20D 108.6 . . ?
H20C C20A H20D 107.6 . . ?
O29 C17A H17C 109.3 . . ?
O29 C17A H17D 109.3 . . ?
O29 C17A C18A 111.5(16) . . ?
H17C C17A H17D 108.0 . . ?
C18A C17A H17C 109.3 . . ?
C18A C17A H17D 109.3 . . ?
O30A C18A C17A 107.7(18) . . ?
O30A C18A H18C 110.2 . . ?
O30A C18A H18D 110.2 . . ?
C17A C18A H18C 110.2 . . ?
C17A C18A H18D 110.2 . . ?
H18C C18A H18D 108.5 . . ?
Na2 C5A H5AA 82.1 . . ?
Na2 C5A H5AB 84.1 . . ?
O27 C5A Na2 44.9(5) . . ?
O27 C5A H5AA 108.8 . . ?
O27 C5A H5AB 108.8 . . ?
O27 C5A C6A 113.7(14) . . ?
H5AA C5A H5AB 107.7 . . ?
C6A C5A Na2 158.5(10) . . ?
C6A C5A H5AA 108.8 . . ?
C6A C5A H5AB 108.8 . . ?
O28 C6A C5A 120.7(15) . . ?
O28 C6A H6AA 107.2 . . ?
O28 C6A H6AB 107.2 . . ?
C5A C6A H6AA 107.2 . . ?
C5A C6A H6AB 107.2 . . ?
H6AA C6A H6AB 106.8 . . ?
O27 C1 H1A 105.8 . . ?
O27 C1 H1B 105.8 . . ?
O27 C1 C7A 126.2(15) . . ?
H1A C1 H1B 106.2 . . ?
C7A C1 H1A 105.8 . . ?
C7A C1 H1B 105.8 . . ?
O28 C7A C1 110.3(15) . . ?
O28 C7A H7AA 109.6 . . ?
O28 C7A H7AB 109.6 . . ?
C1 C7A H7AA 109.6 . . ?
C1 C7A H7AB 109.6 . . ?
H7AA C7A H7AB 108.1 . . ?

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
Cu1 Cu2 O10 Si6 15.9(7) . . . . ?
Cu1 Cu2 O10 Na1 158.68(13) . . . . ?
Cu1 Cu2 O5 Si3 4.0(7) . . . . ?
Cu1 Cu2 O5 Na1 -158.09(13) . . . . ?
Cu2 Cu1 O3 Si1 3.6(7) . . . . ?
Cu2 Cu1 O3 Na2 156.95(13) . . . . ?
Si11 C111 C112 C113 -174.5(9) . . . . ?
Si8 C81 C86 C85 177.6(8) . . . . ?
Si12 C121 C126 C125 174.7(8) . . . . ?
Si12 C121 C122 C123 -174.6(8) . . . . ?
Si7 C71 C76 C75 -175.9(8) . . . . ?
Si7 C71 C72 C73 175.9(8) . . . . ?
Si5 C51B C52B C53B -178.5(13) . . . . ?
Si5 C51B C56B C55B 178.5(14) . . . . ?
Si5 C51A C56A C55A -172.6(13) . . . . ?
Si5 C51A C52A C53A 172.6(13) . . . . ?
Si6 C61 C62 C63 -177.9(12) . . . . ?
Si6 C61 C66 C65 177.5(12) . . . . ?
Si1 C11 C12 C13 -176.3(11) . . . . ?
Si1 C11 C16 C15 174.5(10) . . . . ?
Si3 C31 C32 C33 -172.4(12) . . . . ?
Si3 C31 C36 C35 171.2(10) . . . . ?
Si9 C91 C92 C93 -172.5(11) . . . . ?
Si9 C91 C96 C95 179.7(13) . . . . ?
Si4 C41 C42 C43 -177.4(12) . . . . ?
Si4 C41 C46 C45 -177.4(14) . . . . ?
Si2 C21 C26 C25 -167.0(14) . . . . ?
Si10 C101 C102 C103 176.4(10) . . . . ?
Si10 C101 C106 C105 -176.5(11) . . . . ?
Na1 Cu2 O10 Si6 -142.8(6) . . . . ?
Na1 Cu2 O5 Si3 162.1(7) . . . . ?
Na1 Si11 O22 Cu3 -101.0(4) . . . . ?
Na1 Si11 O22 Cu4 111.9(4) . . . . ?
Na1 Si11 O24 Si12 144.3(5) . . . . ?
Na1 Si11 O21 Si10 -135.9(5) . . . . ?
Na1 Si11 C111 C116 -159.8(7) . . . . ?
Na1 Si11 C111 C112 18.3(12) . . . . ?
Na1 Si6 O10 Cu2 135.1(7) . . . . ?
Na1 Si6 O9 Si5 -31.1(7) . . . . ?
Na1 Si6 O14 Si12 -62.4(5) . . . . ?
Na1 Si6 C61 C62 127.5(10) . . . . ?
Na1 Si6 C61 C66 -46.8(11) . . . . ?
Na1 Si3 O5 Cu2 -157.3(9) . . . . ?
Na1 Si3 O12 Si10 46.2(6) . . . . ?
Na1 Si3 O2 Si2 0.8(10) . . . . ?
Na1 Si3 C31 C32 45.0(10) . . . . ?
Na1 Si3 C31 C36 -128.9(10) . . . . ?
Na1 O31 C8 C9 120.8(8) . . . 3_666 ?
Na1 O31 C9 C8 -121.0(7) . . . 3_666 ?
Na1 O25 C1B C2B 163(3) . . . . ?
Na1 O25 C4B C3B -163.1(17) . . . . ?
Na1 O25 C1A C2A 148(2) . . . . ?
Na1 O25 C4A C3A -142.7(13) . . . . ?
Na2 Cu1 O3 Si1 -153.4(7) . . . . ?
Na2 Si8 O15 Si7 -139.1(5) . . . . ?
Na2 Si8 O18 Cu3 103.6(4) . . . . ?
Na2 Si8 O18 Cu4 -110.3(3) . . . . ?
Na2 Si8 O16 Si9 136.6(5) . . . . ?
Na2 Si8 C81 C82 139.2(6) . . . . ?
Na2 Si8 C81 C86 -36.3(13) . . . . ?
Na2 Si1 O3 Cu1 146.8(8) . . . . ?
Na2 Si1 O11 Si9 -52.9(6) . . . . ?
Na2 Si1 O1 Si2 -29.0(8) . . . . ?
Na2 Si1 C11 C12 131.5(10) . . . . ?
Na2 Si1 C11 C16 -42.9(9) . . . . ?
Na2 Si4 O6 Cu1 -137.8(8) . . . . ?
Na2 Si4 O7 Si5 26.2(7) . . . . ?
Na2 Si4 O13 Si7 62.9(5) . . . . ?
Na2 Si4 C41 C42 22.4(11) . . . . ?
Na2 Si4 C41 C46 -153.5(12) . . . . ?
Na2 O40 C68 C67 -114.2(8) . . . 3_565 ?
Na2 O40 C67 C68 114.3(8) . . . 3_565 ?
Na2 O27 C5B C6B 166(2) . . . . ?
Na2 O27 C0AA C7B -171.1(18) . . . . ?
Na2 O27 C5A C6A 178.2(16) . . . . ?
Na2 O27 C1 C7A -170(2) . . . . ?
Na2 C5A C6A O28 -20(6) . . . . ?
Na3 O35 C40 C39 -134.2(8) . . . . ?
Na3 O35 C37 C38 139.9(9) . . . . ?
Na4 O29 C17B C18B -116(3) . . . . ?
Na4 O29 C20B C19B 94(3) . . . . ?
Na4 O29 C20A C19A 92(2) . . . . ?
Na4 O29 C17A C18A -90.9(17) . . . . ?
Na4 C17B C18B O30B -105(3) . . . . ?
O8 Cu2 O10 Si6 7.7(5) . . . . ?
O8 Cu2 O10 Na1 150.5(2) . . . . ?
O8 Si5 O9 Si6 42.3(6) . . . . ?
O8 Si5 O7 Si4 -39.4(6) . . . . ?
O8 Si5 C51B C52B 128.1(10) . . . . ?
O8 Si5 C51B C56B -50.4(12) . . . . ?
O6 Cu1 O3 Si1 -178.2(6) . . . . ?
O6 Cu1 O3 Na2 -24.8(3) . . . . ?
O6 Si4 O7 Si5 5.0(6) . . . . ?
O6 Si4 O13 Si7 42.2(7) . . . . ?
O6 Si4 C41 C42 57.9(11) . . . . ?
O6 Si4 C41 C46 -118.0(13) . . . . ?
O10 Cu2 O5 Si3 -174.0(5) . . . . ?
O10 Cu2 O5 Na1 23.9(3) . . . . ?
O10 Si6 O9 Si5 -7.6(6) . . . . ?
O10 Si6 O14 Si12 -41.6(6) . . . . ?
O10 Si6 C61 C62 90.4(11) . . . . ?
O10 Si6 C61 C66 -83.8(11) . . . . ?
O22 Si11 O24 Si12 51.8(5) . . . . ?
O22 Si11 O24 Na1 -92.5(3) . . . . ?
O22 Si11 O21 Si10 -39.9(6) . . . . ?
O22 Si11 O21 Na1 95.9(3) . . . . ?
O22 Si11 C111 C116 28.7(10) . . . . ?
O22 Si11 C111 C112 -153.2(8) . . . . ?
O15 Si8 O18 Cu3 48.0(5) . . . . ?
O15 Si8 O18 Cu4 -165.9(4) . . . . ?
O15 Si8 O16 Si9 161.7(4) . . . . ?
O15 Si8 O16 Na2 25.1(3) . . . . ?
O15 Si8 C81 C82 -166.0(7) . . . . ?
O15 Si8 C81 C86 18.5(10) . . . . ?
O15 Si7 O19 Cu3 24.1(6) . . . . ?
O15 Si7 O19 Na3 -169.8(4) . . . . ?
O15 Si7 O13 Si4 -64.0(6) . . . . ?
O15 Si7 C71 C76 122.4(8) . . . . ?
O15 Si7 C71 C72 -53.5(8) . . . . ?
O18 Si8 O15 Si7 -47.6(5) . . . . ?
O18 Si8 O15 Na2 91.5(3) . . . . ?
O18 Si8 O16 Si9 44.3(5) . . . . ?
O18 Si8 O16 Na2 -92.3(3) . . . . ?
O18 Si8 C81 C82 -43.4(9) . . . . ?
O18 Si8 C81 C86 141.2(8) . . . . ?
O20 Si10 O21 Si11 2.4(6) . . . . ?
O20 Si10 O21 Na1 -117.3(4) . . . . ?
O20 Si10 O12 Si3 78.9(7) . . . . ?
O20 Si10 C101 C102 -67.4(10) . . . . ?
O20 Si10 C101 C106 106.2(11) . . . . ?
O24 Si11 O22 Cu3 -49.3(5) . . . . ?
O24 Si11 O22 Cu4 163.6(4) . . . . ?
O24 Si11 O21 Si10 -157.7(4) . . . . ?
O24 Si11 O21 Na1 -21.8(3) . . . . ?
O24 Si11 C111 C116 151.1(9) . . . . ?
O24 Si11 C111 C112 -30.8(10) . . . . ?
O24 Si12 O23 Cu3 -23.3(6) . . . . ?
O24 Si12 O23 Na3 171.2(4) . . . . ?
O24 Si12 O14 Si6 61.5(6) . . . . ?
O24 Si12 C121 C126 -120.8(8) . . . . ?
O24 Si12 C121 C122 54.2(8) . . . . ?
O17 Si9 O16 Si8 -6.0(6) . . . . ?
O17 Si9 O16 Na2 117.0(4) . . . . ?
O17 Si9 O11 Si1 -70.8(7) . . . . ?
O17 Si9 C91 C92 -130.8(10) . . . . ?
O17 Si9 C91 C96 58.2(12) . . . . ?
O16 Si8 O15 Si7 -165.3(4) . . . . ?
O16 Si8 O15 Na2 -26.1(3) . . . . ?
O16 Si8 O18 Cu3 162.5(4) . . . . ?
O16 Si8 O18 Cu4 -51.4(5) . . . . ?
O16 Si8 C81 C82 79.5(8) . . . . ?
O16 Si8 C81 C86 -96.0(9) . . . . ?
O16 Si9 O17 Cu4 -34.5(6) . . . . ?
O16 Si9 O17 Na4 166.1(4) . . . . ?
O16 Si9 O11 Si1 51.9(7) . . . . ?
O16 Si9 C91 C92 106.5(10) . . . . ?
O16 Si9 C91 C96 -64.5(11) . . . . ?
O23 Si12 O24 Si11 -19.4(5) . . . . ?
O23 Si12 O24 Na1 118.2(4) . . . . ?
O23 Si12 O14 Si6 -59.4(6) . . . . ?
O23 Si12 C121 C126 -0.8(9) . . . . ?
O23 Si12 C121 C122 174.2(7) . . . . ?
O19 Si7 O15 Si8 15.7(5) . . . . ?
O19 Si7 O15 Na2 -113.6(4) . . . . ?
O19 Si7 O13 Si4 58.3(7) . . . . ?
O19 Si7 C71 C76 0.9(9) . . . . ?
O19 Si7 C71 C72 -174.9(7) . . . . ?
O3 Si1 O11 Si9 -30.6(7) . . . . ?
O3 Si1 O1 Si2 -13.2(7) . . . . ?
O3 Si1 C11 C12 99.1(10) . . . . ?
O3 Si1 C11 C16 -75.3(10) . . . . ?
O21 Si11 O22 Cu3 -165.1(4) . . . . ?
O21 Si11 O22 Cu4 47.8(5) . . . . ?
O21 Si11 O24 Si12 169.7(4) . . . . ?
O21 Si11 O24 Na1 25.3(3) . . . . ?
O21 Si11 C111 C116 -92.8(9) . . . . ?
O21 Si11 C111 C112 85.3(9) . . . . ?
O21 Si10 O20 Cu4 36.5(6) . . . . ?
O21 Si10 O20 Na4 -167.4(4) . . . . ?
O21 Si10 O12 Si3 -44.6(7) . . . . ?
O21 Si10 C101 C102 54.2(10) . . . . ?
O21 Si10 C101 C106 -132.2(10) . . . . ?
O9 Si5 O8 Cu1 174.9(4) . . . . ?
O9 Si5 O8 Cu2 -56.8(5) . . . . ?
O9 Si5 O7 Si4 -158.7(5) . . . . ?
O9 Si5 C51B C52B -111.5(10) . . . . ?
O9 Si5 C51B C56B 70.0(12) . . . . ?
O9 Si6 O10 Cu2 -19.3(6) . . . . ?
O9 Si6 O10 Na1 -154.5(4) . . . . ?
O9 Si6 O14 Si12 78.6(6) . . . . ?
O9 Si6 C61 C62 -32.8(11) . . . . ?
O9 Si6 C61 C66 152.9(11) . . . . ?
O7 Si5 O8 Cu1 56.9(5) . . . . ?
O7 Si5 O8 Cu2 -174.8(4) . . . . ?
O7 Si5 O9 Si6 161.9(5) . . . . ?
O7 Si5 C51B C52B 5.8(12) . . . . ?
O7 Si5 C51B C56B -172.7(10) . . . . ?
O7 Si4 O6 Cu1 18.7(6) . . . . ?
O7 Si4 O6 Na2 156.5(4) . . . . ?
O7 Si4 O13 Si7 -79.0(6) . . . . ?
O7 Si4 C41 C42 -178.9(10) . . . . ?
O7 Si4 C41 C46 5.2(14) . . . . ?
O5 Cu2 O10 Si6 -166.1(5) . . . . ?
O5 Cu2 O10 Na1 -23.3(3) . . . . ?
O5 Si3 O12 Si10 21.0(7) . . . . ?
O5 Si3 O2 Si2 -3.9(8) . . . . ?
O5 Si3 C31 C32 73.5(10) . . . . ?
O5 Si3 C31 C36 -100.4(10) . . . . ?
O11 Si1 O3 Cu1 102.4(6) . . . . ?
O11 Si1 O3 Na2 -44.4(5) . . . . ?
O11 Si1 O1 Si2 -135.4(5) . . . . ?
O11 Si1 C11 C12 -137.6(10) . . . . ?
O11 Si1 C11 C16 48.0(10) . . . . ?
O11 Si9 O17 Cu4 86.2(6) . . . . ?
O11 Si9 O17 Na4 -73.2(5) . . . . ?
O11 Si9 O16 Si8 -130.1(4) . . . . ?
O11 Si9 O16 Na2 -7.1(5) . . . . ?
O11 Si9 C91 C92 -6.8(11) . . . . ?
O11 Si9 C91 C96 -177.8(10) . . . . ?
O13 Si7 O15 Si8 140.6(4) . . . . ?
O13 Si7 O15 Na2 11.2(5) . . . . ?
O13 Si7 O19 Cu3 -95.8(5) . . . . ?
O13 Si7 O19 Na3 70.3(5) . . . . ?
O13 Si7 C71 C76 -125.1(8) . . . . ?
O13 Si7 C71 C72 59.1(8) . . . . ?
O13 Si4 O6 Cu1 -99.5(6) . . . . ?
O13 Si4 O6 Na2 38.3(5) . . . . ?
O13 Si4 O7 Si5 126.3(5) . . . . ?
O13 Si4 C41 C42 -65.4(11) . . . . ?
O13 Si4 C41 C46 118.7(13) . . . . ?
O4 Cu1 O3 Si1 11.2(6) . . . . ?
O4 Cu1 O3 Na2 164.6(3) . . . . ?
O4 Cu2 O10 Si6 75.6(14) . . . . ?
O4 Cu2 O10 Na1 -141.5(11) . . . . ?
O4 Cu2 O5 Si3 -5.3(6) . . . . ?
O4 Cu2 O5 Na1 -167.4(3) . . . . ?
O4 Si2 O1 Si1 39.6(6) . . . . ?
O4 Si2 O2 Si3 -19.0(8) . . . . ?
O4 Si2 C21 C22 164.8(10) . . . . ?
O4 Si2 C21 C26 -32.4(14) . . . . ?
O14 Si12 O24 Si11 -143.6(4) . . . . ?
O14 Si12 O24 Na1 -6.0(5) . . . . ?
O14 Si12 O23 Cu3 96.8(5) . . . . ?
O14 Si12 O23 Na3 -68.8(5) . . . . ?
O14 Si12 C121 C126 125.2(8) . . . . ?
O14 Si12 C121 C122 -59.8(8) . . . . ?
O14 Si6 O10 Cu2 97.8(6) . . . . ?
O14 Si6 O10 Na1 -37.3(5) . . . . ?
O14 Si6 O9 Si5 -127.6(5) . . . . ?
O14 Si6 C61 C62 -146.3(10) . . . . ?
O14 Si6 C61 C66 39.4(12) . . . . ?
O12 Si3 O5 Cu2 -102.6(6) . . . . ?
O12 Si3 O5 Na1 54.7(5) . . . . ?
O12 Si3 O2 Si2 118.9(6) . . . . ?
O12 Si3 C31 C32 -49.2(11) . . . . ?
O12 Si3 C31 C36 136.8(9) . . . . ?
O12 Si10 O20 Cu4 -85.1(5) . . . . ?
O12 Si10 O20 Na4 71.0(5) . . . . ?
O12 Si10 O21 Si11 126.8(5) . . . . ?
O12 Si10 O21 Na1 7.1(5) . . . . ?
O12 Si10 C101 C102 169.2(9) . . . . ?
O12 Si10 C101 C106 -17.3(12) . . . . ?
O1 Si1 O3 Cu1 -15.4(7) . . . . ?
O1 Si1 O3 Na2 -162.2(4) . . . . ?
O1 Si1 O11 Si9 91.3(7) . . . . ?
O1 Si1 C11 C12 -25.5(11) . . . . ?
O1 Si1 C11 C16 160.1(9) . . . . ?
O1 Si2 O4 Cu1 -45.6(6) . . . . ?
O1 Si2 O4 Cu2 152.6(5) . . . . ?
O1 Si2 O2 Si3 -137.9(6) . . . . ?
O1 Si2 C21 C22 -74.4(11) . . . . ?
O1 Si2 C21 C26 88.4(13) . . . . ?
O2 Si3 O5 Cu2 17.2(7) . . . . ?
O2 Si3 O5 Na1 174.5(4) . . . . ?
O2 Si3 O12 Si10 -101.6(6) . . . . ?
O2 Si3 C31 C32 -164.6(9) . . . . ?
O2 Si3 C31 C36 21.5(11) . . . . ?
O2 Si2 O4 Cu1 -162.2(5) . . . . ?
O2 Si2 O4 Cu2 36.1(6) . . . . ?
O2 Si2 O1 Si1 159.0(5) . . . . ?
O2 Si2 C21 C22 39.7(12) . . . . ?
O2 Si2 C21 C26 -157.6(12) . . . . ?
C116 C111 C112 C113 3.7(16) . . . . ?
C82 C81 C86 C85 2.1(15) . . . . ?
C121 Si12 O24 Si11 103.8(5) . . . . ?
C121 Si12 O24 Na1 -118.7(4) . . . . ?
C121 Si12 O23 Cu3 -141.9(5) . . . . ?
C121 Si12 O23 Na3 52.5(5) . . . . ?
C121 Si12 O14 Si6 174.9(5) . . . . ?
C121 C126 C125 C124 -1.4(16) . . . . ?
C71 Si7 O15 Si8 -107.2(5) . . . . ?
C71 Si7 O15 Na2 123.5(4) . . . . ?
C71 Si7 O19 Cu3 143.2(5) . . . . ?
C71 Si7 O19 Na3 -50.6(6) . . . . ?
C71 Si7 O13 Si4 -176.9(5) . . . . ?
C71 C76 C75 C74 0.7(17) . . . . ?
C71 C72 C73 C74 -0.5(16) . . . . ?
C41 Si4 O6 Cu1 139.6(6) . . . . ?
C41 Si4 O6 Na2 -82.6(5) . . . . ?
C41 Si4 O7 Si5 -119.5(5) . . . . ?
C41 Si4 O13 Si7 166.8(6) . . . . ?
C41 C42 C43 C44 -1(2) . . . . ?
C41 C46 C45 C44 -10(3) . . . . ?
C11 Si1 O3 Cu1 -138.0(6) . . . . ?
C11 Si1 O3 Na2 75.2(5) . . . . ?
C11 Si1 O11 Si9 -154.4(6) . . . . ?
C11 Si1 O1 Si2 112.1(6) . . . . ?
C11 C16 C15 C14 2.0(19) . . . . ?
C61 Si6 O10 Cu2 -140.6(5) . . . . ?
C61 Si6 O10 Na1 84.3(5) . . . . ?
C61 Si6 O9 Si5 117.8(5) . . . . ?
C61 Si6 O14 Si12 -167.1(6) . . . . ?
C61 C62 C63 C64 0(3) . . . . ?
C61 C66 C65 C64 0(2) . . . . ?
C111 Si11 O22 Cu3 73.7(5) . . . . ?
C111 Si11 O22 Cu4 -73.4(5) . . . . ?
C111 Si11 O24 Si12 -72.6(5) . . . . ?
C111 Si11 O24 Na1 143.1(4) . . . . ?
C111 Si11 O21 Si10 83.5(5) . . . . ?
C111 Si11 O21 Na1 -140.6(3) . . . . ?
C111 C116 C115 C114 0(2) . . . . ?
C111 C112 C113 C114 1.1(18) . . . . ?
C76 C71 C72 C73 -0.1(14) . . . . ?
C81 Si8 O15 Si7 77.4(5) . . . . ?
C81 Si8 O15 Na2 -143.5(4) . . . . ?
C81 Si8 O18 Cu3 -74.9(6) . . . . ?
C81 Si8 O18 Cu4 71.2(6) . . . . ?
C81 Si8 O16 Si9 -80.6(5) . . . . ?
C81 Si8 O16 Na2 142.7(3) . . . . ?
C81 C82 C83 C84 -5.1(16) . . . . ?
C81 C86 C85 C84 -1.1(17) . . . . ?
C51B Si5 O8 Cu1 -65.4(7) . . . . ?
C51B Si5 O8 Cu2 62.9(7) . . . . ?
C51B Si5 O9 Si6 -79.1(8) . . . . ?
C51B Si5 O7 Si4 83.4(7) . . . . ?
C51B C52B C53B C54B 0.0 . . . . ?
C52B C51B C56B C55B 0.0 . . . . ?
C52B C53B C54B C55B 0.0 . . . . ?
C53B C54B C55B C56B 0.0 . . . . ?
C54B C55B C56B C51B 0.0 . . . . ?
C56B C51B C52B C53B 0.0 . . . . ?
C91 Si9 O17 Cu4 -154.8(5) . . . . ?
C91 Si9 O17 Na4 45.8(6) . . . . ?
C91 Si9 O16 Si8 118.9(5) . . . . ?
C91 Si9 O16 Na2 -118.2(5) . . . . ?
C91 Si9 O11 Si1 164.5(6) . . . . ?
C91 C92 C93 C94 -5(2) . . . . ?
C126 C121 C122 C123 0.6(14) . . . . ?
C14 C13 C12 C11 1(2) . . . . ?
C31 Si3 O5 Cu2 136.8(6) . . . . ?
C31 Si3 O5 Na1 -65.9(6) . . . . ?
C31 Si3 O12 Si10 142.5(6) . . . . ?
C31 Si3 O2 Si2 -124.7(7) . . . . ?
C31 C32 C33 C34 1(2) . . . . ?
C31 C36 C35 C34 2(2) . . . . ?
C22 C23 C24 C25 5(3) . . . . ?
C22 C21 C26 C25 -3(2) . . . . ?
C124 C123 C122 C121 0.7(16) . . . . ?
C72 C71 C76 C75 -0.1(14) . . . . ?
C123 C124 C125 C126 2.8(17) . . . . ?
C73 C74 C75 C76 -1.3(18) . . . . ?
C101 Si10 O20 Cu4 155.1(5) . . . . ?
C101 Si10 O20 Na4 -48.8(6) . . . . ?
C101 Si10 O21 Si11 -119.4(5) . . . . ?
C101 Si10 O21 Na1 120.9(5) . . . . ?
C101 Si10 O12 Si3 -158.3(6) . . . . ?
C101 C106 C105 C104 0(2) . . . . ?
C113 C114 C115 C116 5(2) . . . . ?
C85 C84 C83 C82 6.3(17) . . . . ?
C23 C22 C21 Si2 170.3(13) . . . . ?
C23 C22 C21 C26 7(2) . . . . ?
C122 C121 C126 C125 -0.3(14) . . . . ?
C62 C61 C66 C65 3(2) . . . . ?
C83 C82 C81 Si8 -174.8(8) . . . . ?
C83 C82 C81 C86 0.8(14) . . . . ?
C83 C84 C85 C86 -2.9(16) . . . . ?
C103 C104 C105 C106 3(3) . . . . ?
C115 C116 C111 Si11 173.8(10) . . . . ?
C115 C116 C111 C112 -4.4(17) . . . . ?
C115 C114 C113 C112 -5(2) . . . . ?
C125 C124 C123 C122 -2.5(17) . . . . ?
C32 C31 C36 C35 -3.0(18) . . . . ?
C13 C14 C15 C16 -3(2) . . . . ?
C12 C11 C16 C15 0.0(18) . . . . ?
C102 C101 C106 C105 -2.7(19) . . . . ?
C102 C103 C104 C105 -3(3) . . . . ?
C16 C11 C12 C13 -1.7(19) . . . . ?
C36 C31 C32 C33 2(2) . . . . ?
C21 Si2 O4 Cu1 72.9(7) . . . . ?
C21 Si2 O4 Cu2 -88.9(7) . . . . ?
C21 Si2 O1 Si1 -84.2(6) . . . . ?
C21 Si2 O2 Si3 108.3(7) . . . . ?
C21 C22 C23 C24 -7(3) . . . . ?
C75 C74 C73 C72 1.2(18) . . . . ?
C92 C91 C96 C95 8(2) . . . . ?
C92 C93 C94 C95 3(3) . . . . ?
C106 C101 C102 C103 2.3(18) . . . . ?
O35 C40 C39 O36 -60.8(14) . . . . ?
O35 C37 C38 O36 56.8(16) . . . . ?
O27 C0AA C7B O28 13(4) . . . . ?
O27 C5A C6A O28 -23(3) . . . . ?
O27 C1 C7A O28 -4(4) . . . . ?
O25 C1B C2B O26B 36(5) . . . . ?
O25 C4B C3B O26B -66(4) . . . . ?
O25 C4A C3A O26A -54(2) . . . . ?
O29 C17B C18B O30B -47(5) . . . . ?
O29 C20B C19B O30B 58(4) . . . . ?
O29 C17A C18A O30A -65(2) . . . . ?
C8 O31 C9 C8 58.9(11) . . . 3_666 ?
C68 O40 C67 C68 -59.3(11) . . . 3_565 ?
C67 O40 C68 C67 58.8(11) . . . 3_565 ?
C9 O31 C8 C9 -59.1(11) . . . 3_666 ?
O32 C60 C59 O33 -58(2) . . . . ?
O32 C57 C58 O33 58(2) . . . . ?
C127 C128 C129 C130 2(2) . . . 4_576 ?
C40 O35 C37 C38 -53.2(15) . . . . ?
C42 C41 C46 C45 6(2) . . . . ?
C1B O25 C4B C3B 71(3) . . . . ?
C1B O25 C1A C2A -126(6) . . . . ?
C1B O25 C4A C3A 63(2) . . . . ?
C130 C131 C132 C127 4(2) . . . 4_675 ?
C104 C103 C102 C101 1(2) . . . . ?
C15 C14 C13 C12 1(2) . . . . ?
C39 O36 C38 C37 -59.1(16) . . . . ?
C96 C91 C92 C93 -1(2) . . . . ?
C96 C95 C94 C93 4(3) . . . . ?
C129 C128 C127 C132 -2(2) . . . 4_576 ?
C37 O35 C40 C39 56.3(14) . . . . ?
O41 C50 C49 O42 60.1(15) . . . 3_566 ?
O28 C6B C5B Na2 55(7) . . . . ?
O28 C6B C5B O27 13(4) . . . . ?
C137 C138 C139 C134 -2(3) . . . 1_455 ?
C66 C61 C62 C63 -3(2) . . . . ?
C33 C34 C35 C36 1(3) . . . . ?
C136 C137 C138 C139 3(3) . . . . ?
C136 C135 C134 C139 0(2) 1_655 . . 1_655 ?
C49 C50 O41 C47 -61.2(15) . . . 1_455 ?
C49 O42 C48 C47 -56.3(18) 3_566 . . 3_666 ?
C43 C44 C45 C46 7(3) . . . . ?
C35 C34 C33 C32 -2(3) . . . . ?
C132 C131 C130 C133 177.5(13) . . . . ?
C132 C131 C130 C129 -4(2) . . . 4_675 ?
C6B O28 C7B C0AA 33(3) . . . . ?
C6B O28 C6A C5A -71(2) . . . . ?
C6B O28 C7A C1 7(4) . . . . ?
C60 O32 C57 C58 -57.6(19) . . . . ?
C4B O25 C1B C2B -57(3) . . . . ?
C4B O25 C1A C2A -59(3) . . . . ?
C4B O25 C4A C3A 127(5) . . . . ?
C140 C137 C136 C135 175.5(14) . . . 1_455 ?
C140 C137 C138 C139 -175.0(16) . . . . ?
C138 C137 C136 C135 -2(2) . . . 1_455 ?
C63 C64 C65 C66 -3(2) . . . . ?
C38 O36 C39 C40 61.4(15) . . . . ?
C65 C64 C63 C62 3(2) . . . . ?
C17B O29 C20B C19B -49(4) . . . . ?
C17B O29 C20A C19A -27(3) . . . . ?
C17B O29 C17A C18A -42(4) . . . . ?
C94 C95 C96 C91 -10(3) . . . . ?
C18B O30B C19B C20B -63(3) . . . . ?
C57 O32 C60 C59 58.8(19) . . . . ?
C59 O33 C58 C57 -57(2) . . . . ?
C20B O29 C17B Na4 156(2) . . . . ?
C20B O29 C17B C18B 40(4) . . . . ?
C20B O29 C20A C19A -137(8) . . . . ?
C20B O29 C17A C18A 78(2) . . . . ?
C5B O27 C0AA C7B -43(3) . . . . ?
C5B O27 C5A Na2 -94(2) . . . . ?
C5B O27 C5A C6A 84(3) . . . . ?
C5B O27 C1 C7A 7(3) . . . . ?
C46 C41 C42 C43 -1(2) . . . . ?
C2B O26B C3B C4B 38(4) . . . . ?
C45 C44 C43 C42 -1(3) . . . . ?
C26 C25 C24 C23 -2(4) . . . . ?
C3B O26B C2B C1B -24(5) . . . . ?
C24 C25 C26 C21 2(3) . . . . ?
C19B O30B C18B C17B 62(4) . . . . ?
C58 O33 C59 C60 58(2) . . . . ?
C51A Si5 O8 Cu1 -61.9(7) . . . . ?
C51A Si5 O8 Cu2 66.5(7) . . . . ?
C51A Si5 O9 Si6 -81.7(7) . . . . ?
C51A Si5 O7 Si4 82.4(7) . . . . ?
C51A Si5 C51B C52B 22(14) . . . . ?
C51A Si5 C51B C56B -156(15) . . . . ?
C51A C56A C55A C54A 0.0 . . . . ?
C56A C51A C52A C53A 0.0 . . . . ?
C56A C55A C54A C53A 0.0 . . . . ?
C55A C54A C53A C52A 0.0 . . . . ?
C54A C53A C52A C51A 0.0 . . . . ?
C52A C51A C56A C55A 0.0 . . . . ?
C0AA O27 C5B Na2 -134.2(17) . . . . ?
C0AA O27 C5B C6B 32(3) . . . . ?
C0AA O27 C5A Na2 -157(2) . . . . ?
C0AA O27 C5A C6A 21(3) . . . . ?
C0AA O27 C1 C7A -84(3) . . . . ?
C7B O28 C6B C5B -44(3) . . . . ?
C7B O28 C6A C5A 22(3) . . . . ?
C7B O28 C7A C1 73(3) . . . . ?
O26A C2A C1A O25 40(4) . . . . ?
C2A O26A C3A C4A 57(2) . . . . ?
C1A O25 C1B C2B 61(5) . . . . ?
C1A O25 C4B C3B 52(3) . . . . ?
C1A O25 C4A C3A 40(3) . . . . ?
C4A O25 C1B C2B -35(3) . . . . ?
C4A O25 C4B C3B -51(4) . . . . ?
C4A O25 C1A C2A -34(3) . . . . ?
C3A O26A C2A C1A -52(3) . . . . ?
O30A C19A C20A O29 52(3) . . . . ?
C19A O30A C18A C17A 63(2) . . . . ?
C20A O29 C17B Na4 135.0(18) . . . . ?
C20A O29 C17B C18B 19(4) . . . . ?
C20A O29 C20B C19B 29(5) . . . . ?
C20A O29 C17A C18A 57(2) . . . . ?
C17A O29 C17B Na4 -137(4) . . . . ?
C17A O29 C17B C18B 107(6) . . . . ?
C17A O29 C20B C19B -71(3) . . . . ?
C17A O29 C20A C19A -51(3) . . . . ?
C18A O30A C19A C20A -57(3) . . . . ?
C5A O27 C5B Na2 96(2) . . . . ?
C5A O27 C5B C6B -98(4) . . . . ?
C5A O27 C0AA C7B -16(4) . . . . ?
C5A O27 C1 C7A 37(3) . . . . ?
C6A O28 C6B C5B 65(2) . . . . ?
C6A O28 C7B C0AA -17(4) . . . . ?
C6A O28 C7A C1 -40(3) . . . . ?
C1 O27 C5B Na2 -177.6(18) . . . . ?
C1 O27 C5B C6B -12(3) . . . . ?
C1 O27 C0AA C7B 64(2) . . . . ?
C1 O27 C5A Na2 159.9(16) . . . . ?
C1 O27 C5A C6A -22(3) . . . . ?
C7A O28 C6B C5B -11(4) . . . . ?
C7A O28 C7B C0AA -98(3) . . . . ?
C7A O28 C6A C5A 57(3) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.750(3)
2 0.250(3)

####################################################################### 
# 
# 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_a_CCDC1
_database_code_depnum_ccdc_archive 'CCDC 1517973'
_audit_update_record             
;
2017-07-10 deposited with the CCDC.
2017-09-19 downloaded from the CCDC.
;
_vrf_PLAT029_a                   
;
PROBLEM: _diffrn_measured_fraction_theta_full value Low . 0.939 Note
RESPONSE: This problem is related to the cal\~nulation of strategy in
APEX2 program suite. The real completeness  is appeared to be worse
than predicted one. 
;

_vrf_PLAT201_a                   
;
PROBLEM: Isotropic non-H Atoms in Main Residue(s) ....... 1 Report
RESPONSE:
;

_vrf_PLAT411_a                   
;
PROBLEM: Short Inter H...H Contact H17 .. H048 . 1.98 Ang.
RESPONSE: All short contacts are related to disorder of DMF,
DMSO molecules and Ph groups.
;

_vrf_PLAT415_a                   
;
PROBLEM: Short Inter D-H..H-X H01A .. H02F .. 2.04 Ang.
RESPONSE: All short contacts are related to disorder of DMF,
DMSO molecules and Ph groups.
;

_vrf_PLAT420_a                   
;
PROBLEM: D-H Without Acceptor O01F -- H01A ... Please Check
RESPONSE: It was impossible to locate the hydrogen atoms
bonded to O01F due to absense of acceptor atoms in the
region of this atom. Thus we calculate these positions to
establish the correct chemical composition. 
;

_vrf_PLAT971_a                   
;
PROBLEM:  Check Calcd Residual Density 
RESPONSE: Possibly this problem is related to unresolved twinning. 
XPREP and PLATON programs found -1 0 0 0 -1 0 0 0 -1 2 twin law. It can
partially help in some aspects but make the structure worse in other
aspects. We decided to use the present model. Another explanation can
insufficient absorbtion correction due to triclinic cell.
;

_vrf_PLAT911_a                   
;
PROBLEM: Missing # FCF Refl Between THmin & STh/L=  0.600       1375 Report
RESPONSE: Most like this problem is related to P1 group. Our APEX2
had problems with strategy calculation in the case of monoclinic 
and paticularly triclinic cells. As result, the final completeness is 
rather low.
;








_audit_creation_date             2017-07-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelxl_version_number           2014-3
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
'C86 H96 Cs3 Cu4 N4 Na O30 S Si12, 1.5(C3 H7 N O)'
_chemical_formula_sum            'C90.50 H106.50 Cs3 Cu4 N5.50 Na O31.50 S Si12'
_chemical_formula_weight         2820.33
_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 0.0181 0.0091 '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'
Cs Cs -0.7457 7.9052 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
S S 0.3331 0.5567 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 '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                   14.0768(3)
_cell_length_b                   15.1880(3)
_cell_length_c                   28.3921(6)
_cell_angle_alpha                78.7430(10)
_cell_angle_beta                 82.0670(10)
_cell_angle_gamma                87.7670(10)
_cell_volume                     5896.0(2)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9533
_cell_measurement_temperature    120
_cell_measurement_theta_max      67.49
_cell_measurement_theta_min      3.09
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    9.917
_exptl_absorpt_correction_T_max  0.7530
_exptl_absorpt_correction_T_min  0.5488
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2012/1 (Bruker,2012) was used for absorption correction.
wR2(int) was 0.1131 before and 0.0417 after correction.
The Ratio of minimum to maximum transmission is 0.7288.
The λ/2 correction factor is 0.0015.
;
_exptl_crystal_colour            blue
_exptl_crystal_colour_primary    blue
_exptl_crystal_density_diffrn    1.589
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       prism
_exptl_crystal_F_000             2832
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.26
_exptl_crystal_size_min          0.18
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0263
_diffrn_reflns_av_unetI/netI     0.0276
_diffrn_reflns_Laue_measured_fraction_full 0.939
_diffrn_reflns_Laue_measured_fraction_max 0.931
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_number            74983
_diffrn_reflns_point_group_measured_fraction_full 0.939
_diffrn_reflns_point_group_measured_fraction_max 0.931
_diffrn_reflns_theta_full        67.500
_diffrn_reflns_theta_max         67.913
_diffrn_reflns_theta_min         2.967
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.939
_diffrn_measured_fraction_theta_max 0.931
_diffrn_measurement_device_type  'Bruker APEX II'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'sealed tube'
_diffrn_special_details          ?
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                18912
_reflns_number_total             19955
_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       ?
_computing_data_collection       ?
_computing_data_reduction        ?
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         2.912
_refine_diff_density_min         -1.675
_refine_diff_density_rms         0.157
_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     1243
_refine_ls_number_reflns         19955
_refine_ls_number_restraints     204
_refine_ls_R_factor_all          0.0703
_refine_ls_R_factor_gt           0.0677
_refine_ls_restrained_S_all      1.063
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.001
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0300P)²+80.0000P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1524
_refine_ls_wR_factor_ref         0.1540
_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 O(H,H) groups
2. Restrained distances
 C03W-C03P
 2.5 with sigma of 0.02
 N02C-C16 = N02C-C03Y
 1.5 with sigma of 0.02
 C16-C045
 2.5 with sigma of 0.02
 N1-C0AA = N1-C1AA
 1.45 with sigma of 0.02
 O6-C0AA = O4-C1AA
 1.2 with sigma of 0.02
3. Restrained planarity
 C16, N02C, C03Y, C045, O02O
 with sigma of 0.1
 C03P, O026, C03W, N025, C04F
 with sigma of 0.1
4. Uiso/Uaniso restraints and constraints
Uanis(Na1B) \\sim Ueq, Uanis(Na1A) \\sim Ueq: with sigma of 0.002 and sigma for
terminal atoms of 0.002
Uanis(C03K) \\sim Ueq, Uanis(C03V) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(C03Y) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
Uanis(C03I) \\sim Ueq, Uanis(C03R) \\sim Ueq: with sigma of 0.005 and sigma for
terminal atoms of 0.01
Uanis(O01T) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.005
Uanis(N02C) \\sim Ueq, Uanis(O02O) \\sim Ueq, Uanis(C03C) \\sim Ueq,
Uanis(C03E) \\sim Ueq, Uanis(C04B) \\sim Ueq: with sigma of 0.006 and sigma for
terminal atoms of 0.006
Uanis(Na1B) = Uanis(Na1A)
Uanis(C022) = Uanis(C03F) = Uanis(C03V) = Uanis(C048) = Uanis(C03H) =
Uanis(C03K)
Uanis(C02H) = Uanis(C032) = Uanis(C03J) = Uanis(C03G) = Uanis(C038)
Uiso(C11) = Uiso(C04A)
Uiso(C2) = Uiso(C1)
Uiso(C3) = Uiso(C8)
Uiso(C9) = Uiso(C17)
Uiso(C036) = Uiso(C2AA)
Uanis(C01L) = Uanis(C041) = Uanis(C03S) = Uanis(C02F) = Uanis(C03N) =
Uanis(C039)
Uanis(C02Y) = Uanis(C03U) = Uanis(C02Z)
Uanis(C041) = Uanis(C03S) = Uanis(C02F) = Uanis(C03N) = Uanis(C039) =
Uanis(C01L)
Uanis(N01I) = Uanis(C040) = Uanis(C044) = Uanis(C037)
5. Rigid body (RIGU) restrains
 C04B, N01S, C03L, C035, O01D
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O01T, C04D, N03B, C04C, C047
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O02O, C045, N02C, C03Y, C16
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 O026, C03W, C03P, N025, C04F
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
 C040, N01I, C044, C037
 with sigma for 1-2 distances of 0.004 and sigma for 1-3 distances of 0.004
6. Others
 Fixed Sof: Na1A(0.5) C11(0.5) H11(0.5) C2(0.5) H2(0.5) C8(0.5) H8(0.5)
 C9(0.5) H9(0.5) C2AA(0.5) H2AA(0.5) C04A(0.5) H04A(0.5) C036(0.5) H036(0.5)
 O01T(0.5) N025(0.5) O026(0.5) N03B(0.5) C03P(0.5) H03O(0.5) H03P(0.5)
 H03Q(0.5) C03W(0.5) H03Y(0.5) C047(0.5) H04H(0.5) H04I(0.5) H04J(0.5)
 C04C(0.5) H04K(0.5) H04L(0.5) H04M(0.5) C04D(0.5) H04N(0.5) C04F(0.5)
 H04O(0.5) H04P(0.5) H04Q(0.5) Na1B(0.5) N1(0.5) C0AA(0.5) H0AB(0.5) H0AC(0.25)
 H0AD(0.25) O4(0.25) O6(0.25) C1AA(0.5) H1AA(0.25) H1AB(0.25) H1AC(0.25)
 H1AD(0.25) C15(0.5) H15A(0.5) H15B(0.5) H15C(0.5) C1(0.5) H1(0.5) C3(0.5)
 H3(0.5) C17(0.5) H17(0.5)
7.a Rotating group:
 O01F(H01A,H01B)
7.b Me refined with riding coordinates:
 C0AA(H0AB,H0AC,H0AD), C1AA(H1AA,H1AB,H1AC)
7.c Aromatic/amide H refined with riding coordinates:
 C01K(H01K), C039(H039), C03N(H03N), C02F(H02F), C03S(H03S), C041(H041),
 C11(H11), C2(H2), C8(H8), C9(H9), C2AA(H2AA), C04A(H04A), C036(H036),
 C01V(H01V), C01W(H01W), C01X(H01X), C01Z(H01Z), C020(H020), C021(H021),
 C03F(H03F), C03V(H03V), C048(H048), C03H(H03H), C03K(H03K), C024(H024),
 C027(H027), C028(H028), C029(H029), C02A(H02A), C02B(H02B), C02D(H02D),
 C02E(H02E), C02G(H02G), C02H(H02H), C02I(H02I), C02K(H02L), C02L(H02M),
 C02M(H02N), C02N(H02O), C02P(H02P), C02Q(H02Q), C02R(H02R), C02S(H02S),
 C02T(H02T), C02V(H02X), C02W(H02Y), C02X(H02Z), C02Y(H02), C02Z(H0AA),
 C031(H031), C032(H032), C033(H033), C034(H034), C035(H035), C037(H037),
 C038(H038), C03A(H03A), C03C(H03C), C03D(H03D), C03E(H03E), C03G(H03G),
 C03I(H03I), C03J(H03J), C03R(H03W), C03U(H03X), C03W(H03Y), C045(H045),
 C04D(H04N), C1AA(H1AD), C1(H1), C3(H3), C17(H17)
7.d Fitted hexagon refined as free rotating group:
 C01L(C039,C03N,C02F,C03S,C041), C01M(C11,C2,C8,C9,C2AA), C022(C03F,C03V,C048,
 C03H,C03K)
7.e Idealised Me refined as rotating group:
 C02J(H02C,H02J,H02K), C02U(H02U,H02V,H02W), C03L(H03,H,HA), C03O(H03B,H03L,
 H03M), C03P(H03O,H03P,H03Q), C03Q(H03R,H03T,H03U), C03Y(H03Z,HB,HC), C040(H04B,
 H04C,H04D), C044(H04E,H04F,H04G), C047(H04H,H04I,H04J), C04B(H04R,H04S,H04T),
 C04C(H04K,H04L,H04M), C04F(H04O,H04P,H04Q), C16(H16A,H16B,H16C), C15(H15A,H15B,
 H15C)
;
_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
Cs00 Cs 0.28293(3) 1.03377(3) 0.77260(2) 0.03354(12) Uani 1 1 d . . . . .
Cs1 Cs -0.06655(3) 0.71964(3) 0.69382(2) 0.03650(12) Uani 1 1 d . . . . .
Cs2 Cs 0.25094(4) 0.32261(3) 0.78609(2) 0.03755(13) Uani 1 1 d . . . . .
Cu04 Cu 0.24371(7) 0.57451(6) 0.81013(4) 0.0268(2) Uani 1 1 d . . . . .
Cu05 Cu 0.25109(7) 0.77602(6) 0.80587(4) 0.0260(2) Uani 1 1 d . . . . .
Cu06 Cu 0.21397(7) 0.70973(6) 0.68878(4) 0.0251(2) Uani 1 1 d . . . . .
Cu07 Cu 0.41790(7) 0.69098(6) 0.71220(4) 0.0282(2) Uani 1 1 d . . . . .
Si00 Si 0.04728(14) 0.68665(12) 0.81321(7) 0.0268(4) Uani 1 1 d . . . . .
Si1 Si 0.33804(14) 0.88579(12) 0.67227(7) 0.0273(4) Uani 1 1 d . . . . .
Si2 Si 0.41736(14) 0.65059(13) 0.84711(7) 0.0293(4) Uani 1 1 d . . . . .
Si3 Si 0.05576(14) 0.88116(12) 0.78196(7) 0.0265(4) Uani 1 1 d . . . . .
Si4 Si 0.13185(14) 0.91232(12) 0.67648(7) 0.0266(4) Uani 1 1 d . . . . .
Si5 Si 0.04069(14) 0.50526(13) 0.79458(8) 0.0312(4) Uani 1 1 d . . . . .
Si6 Si 0.11838(15) 0.52209(13) 0.68851(8) 0.0324(4) Uani 1 1 d . . . . .
Si7 Si 0.32609(15) 0.52614(13) 0.68198(8) 0.0328(4) Uani 1 1 d . . . . .
Si8 Si 0.45518(16) 0.84142(13) 0.82321(8) 0.0349(5) Uani 1 1 d . . . . .
Si9 Si 0.44110(15) 0.46880(13) 0.83036(9) 0.0359(5) Uani 1 1 d . . . . .
Si10 Si 0.51534(15) 0.87632(13) 0.71550(8) 0.0352(5) Uani 1 1 d . . . . .
Si11 Si 0.50366(15) 0.48912(13) 0.72549(10) 0.0403(5) Uani 1 1 d . . . . .
S0K S 0.7174(2) 0.7150(2) 0.59832(13) 0.0781(9) Uani 1 1 d . . . . .
Na1A Na 0.6403(3) 0.6796(3) 0.71311(18) 0.0187(7) Uani 0.5 1 d . U P . .
O0M O 0.1623(3) 0.6828(3) 0.79988(18) 0.0285(10) Uani 1 1 d . . . . .
O0N O 0.3372(3) 0.6686(3) 0.81037(18) 0.0284(10) Uani 1 1 d . . . . .
O0O O 0.3132(3) 0.6163(3) 0.70415(19) 0.0307(11) Uani 1 1 d . . . . .
O0P O 0.3173(3) 0.7836(3) 0.70003(17) 0.0258(10) Uani 1 1 d . . . . .
O00Q O -0.0010(3) 0.6087(3) 0.79251(18) 0.0293(11) Uani 1 1 d . . . . .
O00R O 0.0063(3) 0.7830(3) 0.78628(17) 0.0270(10) Uani 1 1 d . . . . .
O00S O 0.1315(3) 0.8104(3) 0.67136(18) 0.0288(10) Uani 1 1 d . . . . .
O00T O 0.2405(4) 0.9465(3) 0.67902(18) 0.0296(11) Uani 1 1 d . . . . .
O00U O 0.3302(4) 0.4776(3) 0.82581(19) 0.0327(11) Uani 1 1 d . . . . .
O00V O 0.1556(3) 0.8701(3) 0.80219(18) 0.0295(11) Uani 1 1 d . . . . .
O0W O 0.5170(4) 0.7753(3) 0.7090(2) 0.0347(12) Uani 1 1 d . . . . .
O00X O 0.3432(4) 0.8505(3) 0.8211(2) 0.0368(12) Uani 1 1 d . . . . .
O00Y O 0.2249(4) 0.4729(3) 0.69311(19) 0.0333(11) Uani 1 1 d . . . . .
O00Z O 0.4837(4) 0.5634(3) 0.8384(2) 0.0344(12) Uani 1 1 d . . . . .
O010 O 0.4188(4) 0.9293(3) 0.6970(2) 0.0350(12) Uani 1 1 d . . . . .
O011 O 0.4885(4) 0.7356(3) 0.83801(19) 0.0327(11) Uani 1 1 d . . . . .
O012 O 0.0633(4) 0.9310(3) 0.72491(18) 0.0316(11) Uani 1 1 d . . . . .
O014 O 0.4050(4) 0.4588(3) 0.7087(2) 0.0394(13) Uani 1 1 d . . . . .
O15 O 0.5107(4) 0.5949(3) 0.7164(2) 0.0412(13) Uani 1 1 d . . . . .
O016 O 0.1266(4) 0.6278(3) 0.6753(2) 0.0353(12) Uani 1 1 d . . . . .
O017 O 0.0496(4) 0.4860(4) 0.7394(2) 0.0397(13) Uani 1 1 d . . . . .
O018 O 0.5047(4) 0.4417(3) 0.7822(2) 0.0420(14) Uani 1 1 d . . . . .
O019 O 0.1395(4) 0.4929(3) 0.8162(2) 0.0356(12) Uani 1 1 d . . . . .
O01A O 0.5171(4) 0.8855(3) 0.7717(2) 0.0419(13) Uani 1 1 d . . . . .
O01B O 0.4163(5) 0.1981(4) 0.7481(3) 0.064(2) Uani 1 1 d . . . . .
O01C O 0.1358(5) 1.1898(4) 0.7474(3) 0.069(2) Uani 1 1 d . . . . .
O01D O 0.3236(6) 0.2563(6) 0.5259(3) 0.078(2) Uani 1 1 d . U . . .
O01E O 0.7522(5) 0.7000(6) 0.6479(3) 0.073(2) Uani 1 1 d . . . . .
O01F O 0.1852(5) 0.3698(5) 0.8966(2) 0.0645(19) Uani 1 1 d . . . . .
H01A H 0.1284 0.3502 0.9165 0.097 Uiso 1 1 d GR . . . .
H01B H 0.2210 0.4036 0.9119 0.097 Uiso 1 1 d GR . . . .
N01G N -0.0165(6) 1.1875(5) 0.7314(3) 0.0523(19) Uani 1 1 d . . . . .
C01H C -0.0334(6) 0.9501(5) 0.8146(3) 0.0331(16) Uani 1 1 d . . . . .
N01I N 0.5731(8) 0.1851(7) 0.7542(5) 0.089(2) Uani 1 1 d . U . . .
C01J C 0.0692(6) 0.4729(5) 0.6426(3) 0.0382(18) Uani 1 1 d . . . . .
C01K C 0.7118(6) 0.9262(6) 0.6967(3) 0.044(2) Uani 1 1 d . . . . .
H01K H 0.7183 0.8842 0.7257 0.053 Uiso 1 1 calc R . . . .
C01L C 0.0059(8) 0.6729(5) 0.88060(19) 0.0927(19) Uani 1 1 d . . . . .
C039 C -0.0236(8) 0.5893(4) 0.9071(2) 0.0927(19) Uani 1 1 d G . . . .
H039 H -0.0208 0.5389 0.8916 0.111 Uiso 1 1 calc R . . . .
C03N C -0.0571(8) 0.5793(4) 0.9562(2) 0.0927(19) Uani 1 1 d G . . . .
H03N H -0.0772 0.5222 0.9743 0.111 Uiso 1 1 calc R . . . .
C02F C -0.0611(8) 0.6530(5) 0.97884(19) 0.0927(19) Uani 1 1 d G . . . .
H02F H -0.0840 0.6462 1.0124 0.111 Uiso 1 1 calc R . . . .
C03S C -0.0316(8) 0.7365(4) 0.9523(2) 0.0927(19) Uani 1 1 d G . . . .
H03S H -0.0343 0.7869 0.9678 0.111 Uiso 1 1 calc R . . . .
C041 C 0.0019(8) 0.7465(4) 0.9032(2) 0.0927(19) Uani 1 1 d G . . . .
H041 H 0.0221 0.8036 0.8851 0.111 Uiso 1 1 calc R . . . .
C01M C 0.4922(6) 0.9026(5) 0.8710(3) 0.054(3) Uani 1 1 d . . . . .
C11 C 0.5867(5) 0.8997(7) 0.8804(4) 0.049(3) Uiso 0.5 1 d G . P A 1
H11 H 0.6353 0.8735 0.8606 0.059 Uiso 0.5 1 calc R . P A 1
C2 C 0.6100(6) 0.9351(9) 0.9189(4) 0.049(3) Uiso 0.5 1 d G . P A 1
H2 H 0.6746 0.9331 0.9254 0.059 Uiso 0.5 1 calc R . P A 1
C8 C 0.5389(9) 0.9734(9) 0.9479(4) 0.052(3) Uiso 0.5 1 d G . P A 1
H8 H 0.5549 0.9975 0.9742 0.063 Uiso 0.5 1 calc R . P A 1
C9 C 0.4444(8) 0.9762(9) 0.9384(4) 0.067(4) Uiso 0.5 1 d G . P A 1
H9 H 0.3958 1.0024 0.9583 0.081 Uiso 0.5 1 calc R . P A 1
C2AA C 0.4211(5) 0.9408(8) 0.9000(4) 0.056(3) Uiso 0.5 1 d G . P A 1
H2AA H 0.3565 0.9428 0.8935 0.067 Uiso 0.5 1 calc R . P A 1
C04A C 0.5074(13) 0.9995(13) 0.8509(7) 0.049(3) Uiso 0.5 1 d . . P A 2
H04A H 0.4962 1.0258 0.8189 0.059 Uiso 0.5 1 calc R . P A 2
C036 C 0.5378(15) 0.8654(14) 0.9044(7) 0.056(3) Uiso 0.5 1 d . . P A 2
H036 H 0.5504 0.8026 0.9087 0.067 Uiso 0.5 1 calc R . P A 2
C01N C -0.0541(6) 0.4274(5) 0.8295(3) 0.0397(18) Uani 1 1 d . . . . .
C01O C 0.0877(6) 0.9892(5) 0.6242(3) 0.0371(18) Uani 1 1 d . . . . .
C01P C 0.3587(6) 0.6282(6) 0.9112(3) 0.0413(19) Uani 1 1 d . . . . .
C01R C 0.3789(6) 0.8953(5) 0.6065(3) 0.0391(18) Uani 1 1 d . . . . .
N01S N 0.3433(7) 0.2414(7) 0.6035(3) 0.068(2) Uani 1 1 d . U . . .
O01T O 0.7423(7) 0.6667(8) 0.7682(4) 0.041(2) Uani 0.5 1 d . U P . .
C01U C 0.6220(6) 0.9387(6) 0.6804(4) 0.049(2) Uani 1 1 d . . . . .
C01V C 0.7019(6) 0.4490(7) 0.6993(4) 0.056(3) Uani 1 1 d . . . . .
H01V H 0.7133 0.4772 0.7250 0.067 Uiso 1 1 calc R . . . .
C01W C 0.4552(7) 0.8430(6) 0.5891(3) 0.047(2) Uani 1 1 d . . . . .
H01W H 0.4877 0.8024 0.6117 0.057 Uiso 1 1 calc R . . . .
C01X C -0.1292(6) 0.9518(7) 0.8074(3) 0.049(2) Uani 1 1 d . . . . .
H01X H -0.1477 0.9199 0.7845 0.059 Uiso 1 1 calc R . . . .
C01Y C 0.3658(7) 0.5482(6) 0.6160(3) 0.047(2) Uani 1 1 d . . . . .
C01Z C -0.0439(7) 0.3664(7) 0.8709(4) 0.062(3) Uani 1 1 d . . . . .
H01Z H 0.0150 0.3634 0.8840 0.075 Uiso 1 1 calc R . . . .
C020 C 0.4111(8) 0.6096(7) 0.9503(3) 0.059(3) Uani 1 1 d . . . . .
H020 H 0.4792 0.6112 0.9439 0.071 Uiso 1 1 calc R . . . .
C021 C 0.0324(8) 0.5239(7) 0.6029(4) 0.060(3) Uani 1 1 d . . . . .
H021 H 0.0264 0.5872 0.6001 0.072 Uiso 1 1 calc R . . . .
C022 C 0.4621(7) 0.3785(6) 0.8859(3) 0.0976(18) Uani 1 1 d . . . . .
C03F C 0.4072(6) 0.3833(5) 0.9299(4) 0.0976(18) Uani 1 1 d G . . . .
H03F H 0.3609 0.4302 0.9319 0.117 Uiso 1 1 calc R . . . .
C03V C 0.4199(7) 0.3197(6) 0.9710(3) 0.0976(18) Uani 1 1 d G U . . .
H03V H 0.3823 0.3230 1.0011 0.117 Uiso 1 1 calc R . . . .
C048 C 0.4876(7) 0.2512(6) 0.9681(3) 0.0976(18) Uani 1 1 d G . . . .
H048 H 0.4963 0.2077 0.9962 0.117 Uiso 1 1 calc R . . . .
C03H C 0.5425(6) 0.2463(5) 0.9240(4) 0.0976(18) Uani 1 1 d G . . . .
H03H H 0.5888 0.1995 0.9220 0.117 Uiso 1 1 calc R . . . .
C03K C 0.5298(7) 0.3099(6) 0.8829(3) 0.0976(18) Uani 1 1 d G U . . .
H03K H 0.5674 0.3066 0.8528 0.117 Uiso 1 1 calc R . . . .
C023 C 0.6068(6) 0.4405(6) 0.6903(4) 0.052(2) Uani 1 1 d . . . . .
C024 C 0.3687(10) 0.5889(8) 0.9979(4) 0.071(3) Uani 1 1 d . . . . .
H024 H 0.4073 0.5765 1.0234 0.085 Uiso 1 1 calc R . . . .
N025 N 0.2186(10) 0.1420(8) 0.9304(5) 0.037(3) Uani 0.5 1 d . U P . .
O026 O 0.2757(11) 0.1380(7) 0.8558(4) 0.055(4) Uani 0.5 1 d . U P . .
C027 C 0.3333(8) 0.9538(7) 0.5713(3) 0.064(3) Uani 1 1 d . . . . .
H027 H 0.2809 0.9900 0.5815 0.077 Uiso 1 1 calc R . . . .
C028 C -0.1433(7) 0.4303(8) 0.8128(4) 0.062(3) Uani 1 1 d . . . . .
H028 H -0.1527 0.4712 0.7839 0.075 Uiso 1 1 calc R . . . .
C029 C 0.4504(8) 0.5953(7) 0.5959(4) 0.063(3) Uani 1 1 d . . . . .
H029 H 0.4871 0.6173 0.6167 0.075 Uiso 1 1 calc R . . . .
C02A C 0.7917(7) 0.9734(7) 0.6718(4) 0.059(3) Uani 1 1 d . . . . .
H02A H 0.8520 0.9637 0.6836 0.071 Uiso 1 1 calc R . . . .
C02B C 0.7800(7) 0.4165(8) 0.6710(5) 0.074(4) Uani 1 1 d . . . . .
H02B H 0.8435 0.4238 0.6772 0.089 Uiso 1 1 calc R . . . .
N02C N 0.1498(10) 0.7535(8) 0.5389(4) 0.113(4) Uani 1 1 d D U . . .
C02D C -0.0102(8) 1.0009(9) 0.8468(5) 0.076(4) Uani 1 1 d . . . . .
H02D H 0.0546 1.0025 0.8524 0.092 Uiso 1 1 calc R . . . .
C02E C -0.1981(7) 0.9986(8) 0.8326(4) 0.065(3) Uani 1 1 d . . . . .
H02E H -0.2634 0.9971 0.8277 0.078 Uiso 1 1 calc R . . . .
C02G C 0.0694(8) 1.1586(6) 0.7327(5) 0.069(4) Uani 1 1 d . . . . .
H02G H 0.0840 1.1050 0.7205 0.083 Uiso 1 1 calc R . . . .
C02H C 0.1211(10) 1.0758(9) 0.6067(4) 0.0800(16) Uani 1 1 d . . . . .
H02H H 0.1652 1.0993 0.6234 0.096 Uiso 1 1 calc R . . . .
C02I C -0.2028(8) 0.3132(7) 0.8773(4) 0.066(3) Uani 1 1 d . . . . .
H02I H -0.2525 0.2731 0.8932 0.079 Uiso 1 1 calc R . . . .
C02J C -0.0825(8) 1.1470(8) 0.7070(5) 0.075(3) Uani 1 1 d . . . . .
H02C H -0.0469 1.1070 0.6874 0.112 Uiso 1 1 calc GR . . . .
H02J H -0.1149 1.1942 0.6860 0.112 Uiso 1 1 calc GR . . . .
H02K H -0.1304 1.1124 0.7312 0.112 Uiso 1 1 calc GR . . . .
C02K C 0.4845(8) 0.8489(8) 0.5401(4) 0.066(3) Uani 1 1 d . . . . .
H02L H 0.5363 0.8127 0.5293 0.079 Uiso 1 1 calc R . . . .
C02L C 0.4284(11) 0.5788(9) 0.5159(4) 0.082(4) Uani 1 1 d . . . . .
H02M H 0.4494 0.5893 0.4820 0.098 Uiso 1 1 calc R . . . .
C02M C 0.3146(8) 0.5174(8) 0.5833(4) 0.064(3) Uani 1 1 d . . . . .
H02N H 0.2570 0.4852 0.5955 0.077 Uiso 1 1 calc R . . . .
C02N C 0.6163(9) 0.9998(8) 0.6377(5) 0.084(4) Uani 1 1 d . . . . .
H02O H 0.5561 1.0094 0.6258 0.101 Uiso 1 1 calc R . . . .
O02O O 0.0022(10) 0.7531(9) 0.5683(5) 0.134(4) Uani 1 1 d . U . . .
C02P C -0.1182(8) 0.3083(8) 0.8945(4) 0.071(3) Uani 1 1 d . . . . .
H02P H -0.1087 0.2655 0.9228 0.085 Uiso 1 1 calc R . . . .
C02Q C 0.4821(10) 0.6107(8) 0.5463(5) 0.078(4) Uani 1 1 d . . . . .
H02Q H 0.5396 0.6425 0.5335 0.093 Uiso 1 1 calc R . . . .
C02R C 0.0422(9) 0.3394(7) 0.6109(4) 0.067(3) Uani 1 1 d . . . . .
H02R H 0.0427 0.2758 0.6148 0.081 Uiso 1 1 calc R . . . .
C02S C 0.4377(10) 0.9082(10) 0.5067(4) 0.088(4) Uani 1 1 d . . . . .
H02S H 0.4578 0.9129 0.4730 0.105 Uiso 1 1 calc R . . . .
C02T C 0.0686(8) 0.3802(6) 0.6466(4) 0.055(2) Uani 1 1 d . . . . .
H02T H 0.0872 0.3433 0.6749 0.066 Uiso 1 1 calc R . . . .
C02U C -0.0548(9) 1.2518(8) 0.7609(5) 0.075(3) Uani 1 1 d . . . . .
H02U H -0.1085 1.2250 0.7844 0.113 Uiso 1 1 calc GR . . . .
H02V H -0.0774 1.3056 0.7401 0.113 Uiso 1 1 calc GR . . . .
H02W H -0.0046 1.2682 0.7781 0.113 Uiso 1 1 calc GR . . . .
C02V C -0.1719(8) 1.0472(8) 0.8647(4) 0.069(3) Uani 1 1 d . . . . .
H02X H -0.2190 1.0792 0.8823 0.083 Uiso 1 1 calc R . . . .
C02W C 0.0041(10) 0.4834(9) 0.5672(4) 0.078(4) Uani 1 1 d . . . . .
H02Y H -0.0230 0.5191 0.5409 0.094 Uiso 1 1 calc R . . . .
C02X C 0.3453(10) 0.5324(9) 0.5340(4) 0.080(4) Uani 1 1 d . . . . .
H02Z H 0.3092 0.5108 0.5128 0.096 Uiso 1 1 calc R . . . .
C02Y C 0.2722(10) 0.5863(11) 1.0081(4) 0.088(2) Uani 1 1 d . . . . .
H02 H 0.2429 0.5682 1.0406 0.105 Uiso 1 1 calc R . . . .
C02Z C 0.2598(9) 0.6299(11) 0.9229(4) 0.088(2) Uani 1 1 d . . . . .
H0AA H 0.2210 0.6450 0.8976 0.105 Uiso 1 1 calc R . . . .
C031 C 0.0150(10) 0.3925(9) 0.5695(5) 0.079(4) Uani 1 1 d . . . . .
H031 H 0.0040 0.3664 0.5430 0.095 Uiso 1 1 calc R . . . .
C032 C 0.0916(10) 1.1298(9) 0.5650(4) 0.0800(16) Uani 1 1 d . . . . .
H032 H 0.1177 1.1880 0.5534 0.096 Uiso 1 1 calc R . . . .
C033 C 0.3626(10) 0.9598(10) 0.5226(4) 0.089(5) Uani 1 1 d . . . . .
H033 H 0.3306 1.0000 0.4997 0.107 Uiso 1 1 calc R . . . .
C034 C -0.2181(8) 0.3760(9) 0.8367(5) 0.075(3) Uani 1 1 d . . . . .
H034 H -0.2790 0.3816 0.8254 0.090 Uiso 1 1 calc R . . . .
C035 C 0.3062(10) 0.2747(9) 0.5644(4) 0.078(3) Uani 1 1 d . U . . .
H035 H 0.2586 0.3201 0.5674 0.094 Uiso 1 1 calc R . . . .
C037 C 0.4942(10) 0.2187(8) 0.7579(6) 0.089(2) Uani 1 1 d . U . . .
H037 H 0.4913 0.2718 0.7710 0.107 Uiso 1 1 calc R . . . .
C038 C 0.0218(10) 0.9608(9) 0.5985(4) 0.0800(16) Uani 1 1 d . . . . .
H038 H -0.0033 0.9020 0.6087 0.096 Uiso 1 1 calc R . . . .
C03A C 0.7650(9) 0.3749(10) 0.6348(6) 0.091(4) Uani 1 1 d . . . . .
H03A H 0.8182 0.3517 0.6163 0.109 Uiso 1 1 calc R . . . .
N03B N 0.7254(9) 0.6566(12) 0.8484(5) 0.049(3) Uani 0.5 1 d . U P . .
C03C C -0.0785(10) 1.0491(9) 0.8710(5) 0.080(3) Uani 1 1 d . U . . .
H03C H -0.0599 1.0841 0.8924 0.096 Uiso 1 1 calc R . . . .
C03D C 0.7829(10) 1.0347(10) 0.6294(5) 0.099(5) Uani 1 1 d . . . . .
H03D H 0.8370 1.0682 0.6125 0.119 Uiso 1 1 calc R . . . .
C03E C 0.6950(10) 1.0475(10) 0.6114(5) 0.092(4) Uani 1 1 d . U . . .
H03E H 0.6891 1.0879 0.5818 0.111 Uiso 1 1 calc R . . . .
C03G C -0.0087(10) 1.0171(9) 0.5579(4) 0.0800(16) Uani 1 1 d . . . . .
H03G H -0.0555 0.9974 0.5413 0.096 Uiso 1 1 calc R . . . .
C03I C 0.5958(11) 0.3991(10) 0.6518(5) 0.091(4) Uani 1 1 d . U . . .
H03I H 0.5333 0.3932 0.6439 0.109 Uiso 1 1 calc R . . . .
C03J C 0.0301(10) 1.1016(9) 0.5424(4) 0.0800(16) Uani 1 1 d . . . . .
H03J H 0.0108 1.1394 0.5145 0.096 Uiso 1 1 calc R . . . .
C03L C 0.3141(12) 0.2744(12) 0.6497(5) 0.107(5) Uani 1 1 d . U . . .
H03 H 0.3681 0.3052 0.6575 0.160 Uiso 1 1 calc GR . . . .
H H 0.2954 0.2235 0.6759 0.160 Uiso 1 1 calc GR . . . .
HA H 0.2597 0.3163 0.6459 0.160 Uiso 1 1 calc GR . . . .
C03O C 0.7861(14) 0.6426(11) 0.5684(7) 0.125(6) Uani 1 1 d . . . . .
H03B H 0.8541 0.6539 0.5686 0.187 Uiso 1 1 calc GR . . . .
H03L H 0.7723 0.6517 0.5349 0.187 Uiso 1 1 calc GR . . . .
H03M H 0.7713 0.5806 0.5846 0.187 Uiso 1 1 calc GR . . . .
C03P C 0.1174(12) 0.1616(13) 0.9211(8) 0.058(4) Uani 0.5 1 d D U P . .
H03O H 0.1011 0.2241 0.9234 0.087 Uiso 0.5 1 calc GR . P . .
H03P H 0.0742 0.1215 0.9452 0.087 Uiso 0.5 1 calc GR . P . .
H03Q H 0.1104 0.1522 0.8886 0.087 Uiso 0.5 1 calc GR . P . .
C03Q C 0.7661(12) 0.8186(9) 0.5670(5) 0.096(4) Uani 1 1 d . . . . .
H03R H 0.7422 0.8662 0.5846 0.144 Uiso 1 1 calc GR . . . .
H03T H 0.7470 0.8321 0.5344 0.144 Uiso 1 1 calc GR . . . .
H03U H 0.8362 0.8152 0.5645 0.144 Uiso 1 1 calc GR . . . .
C03R C 0.6750(14) 0.3657(13) 0.6244(7) 0.121(6) Uani 1 1 d . U . . .
H03W H 0.6655 0.3368 0.5986 0.145 Uiso 1 1 calc R . . . .
C03U C 0.2156(10) 0.6100(11) 0.9710(4) 0.088(2) Uani 1 1 d . . . . .
H03X H 0.1477 0.6127 0.9782 0.105 Uiso 1 1 calc R . . . .
C03W C 0.2873(13) 0.1344(10) 0.8977(6) 0.060(5) Uani 0.5 1 d D U P . .
H03Y H 0.3504 0.1256 0.9062 0.072 Uiso 0.5 1 calc R . P . .
C03Y C 0.2502(12) 0.7654(13) 0.5412(7) 0.136(6) Uani 1 1 d D U . . .
H03Z H 0.2842 0.7821 0.5082 0.204 Uiso 1 1 calc GR . . . .
HB H 0.2773 0.7092 0.5575 0.204 Uiso 1 1 calc GR . . . .
HC H 0.2571 0.8130 0.5592 0.204 Uiso 1 1 calc GR . . . .
C040 C 0.6628(9) 0.2248(8) 0.7668(6) 0.089(2) Uani 1 1 d . U . . .
H04B H 0.7064 0.2457 0.7370 0.133 Uiso 1 1 calc GR . . . .
H04C H 0.6951 0.1787 0.7884 0.133 Uiso 1 1 calc GR . . . .
H04D H 0.6441 0.2754 0.7829 0.133 Uiso 1 1 calc GR . . . .
C044 C 0.5964(9) 0.1222(8) 0.7259(6) 0.089(2) Uani 1 1 d . U . . .
H04E H 0.6021 0.0631 0.7465 0.133 Uiso 1 1 calc GR . . . .
H04F H 0.6576 0.1377 0.7054 0.133 Uiso 1 1 calc GR . . . .
H04G H 0.5461 0.1209 0.7053 0.133 Uiso 1 1 calc GR . . . .
C045 C 0.0834(16) 0.7832(17) 0.5732(8) 0.178(11) Uani 1 1 d D U . . .
H045 H 0.0956 0.8186 0.5958 0.213 Uiso 1 1 calc R . . . .
C047 C 0.7574(15) 0.7355(16) 0.8400(9) 0.070(5) Uani 0.5 1 d . U P . .
H04H H 0.7043 0.7779 0.8447 0.105 Uiso 0.5 1 calc GR . P . .
H04I H 0.7891 0.7502 0.8065 0.105 Uiso 0.5 1 calc GR . P . .
H04J H 0.8037 0.7397 0.8622 0.105 Uiso 0.5 1 calc GR . P . .
C04B C 0.4093(13) 0.1703(12) 0.6053(7) 0.121(5) Uani 1 1 d . U . . .
H04R H 0.4038 0.1382 0.5790 0.182 Uiso 1 1 calc GR . . . .
H04S H 0.3963 0.1290 0.6366 0.182 Uiso 1 1 calc GR . . . .
H04T H 0.4744 0.1937 0.6016 0.182 Uiso 1 1 calc GR . . . .
C04C C 0.6876(17) 0.6072(18) 0.8888(8) 0.074(6) Uani 0.5 1 d . U P . .
H04K H 0.7349 0.5963 0.9117 0.111 Uiso 0.5 1 calc GR . P . .
H04L H 0.6679 0.5498 0.8826 0.111 Uiso 0.5 1 calc GR . P . .
H04M H 0.6314 0.6384 0.9027 0.111 Uiso 0.5 1 calc GR . P . .
C04D C 0.7151(13) 0.6202(15) 0.8080(7) 0.056(4) Uani 0.5 1 d . U P . .
H04N H 0.6885 0.5625 0.8111 0.068 Uiso 0.5 1 calc R . P . .
C04F C 0.2269(19) 0.1443(19) 0.9790(8) 0.087(8) Uani 0.5 1 d . U P . .
H04O H 0.2254 0.2068 0.9834 0.131 Uiso 0.5 1 calc GR . P . .
H04P H 0.2877 0.1158 0.9873 0.131 Uiso 0.5 1 calc GR . P . .
H04Q H 0.1734 0.1118 1.0002 0.131 Uiso 0.5 1 calc GR . P . .
Na1B Na 0.6490(3) 0.6507(3) 0.74750(18) 0.0187(7) Uani 0.5 1 d . U P . .
C16 C 0.1407(8) 0.6952(6) 0.5145(4) 0.066(3) Uani 1 1 d D U . . .
H16A H 0.1737 0.7143 0.4816 0.099 Uiso 1 1 calc GR . . . .
H16B H 0.0725 0.6869 0.5133 0.099 Uiso 1 1 calc GR . . . .
H16C H 0.1688 0.6383 0.5296 0.099 Uiso 1 1 calc GR . . . .
N1 N 0.1961(9) 0.8846(9) 0.9660(5) 0.041(3) Uiso 0.5 1 d D . P C .
C0AA C 0.2589(14) 0.8563(14) 0.9981(6) 0.058(5) Uiso 0.5 1 d D . P . .
H0AB H 0.3170 0.8324 0.9815 0.087 Uiso 0.5 1 calc R . P B 2
H0AC H 0.2756 0.9070 1.0120 0.087 Uiso 0.25 1 calc R . P B 2
H0AD H 0.2293 0.8092 1.0240 0.087 Uiso 0.25 1 calc R . P B 2
O4 O 0.0694(18) 0.9269(17) 1.0104(8) 0.050(6) Uiso 0.25 1 d D . P C 2
O6 O 0.2643(15) 0.8712(14) 1.0361(7) 0.037(5) Uiso 0.25 1 d D . P D 1
C1AA C 0.1093(14) 0.9210(17) 0.9752(9) 0.080(7) Uiso 0.5 1 d D . P . .
H1AA H 0.0796 0.9351 0.9453 0.120 Uiso 0.25 1 calc R . P C 1
H1AB H 0.0692 0.8785 0.9995 0.120 Uiso 0.25 1 calc R . P C 1
H1AC H 0.1155 0.9762 0.9875 0.120 Uiso 0.25 1 calc R . P C 1
H1AD H 0.0783 0.9449 0.9477 0.096 Uiso 0.25 1 calc R . P C 2
C15 C 0.226(2) 0.888(2) 0.9151(10) 0.089(8) Uiso 0.5 1 d . . P . .
H15A H 0.2964 0.8823 0.9093 0.133 Uiso 0.5 1 calc GR . P C .
H15B H 0.2057 0.9447 0.8965 0.133 Uiso 0.5 1 calc GR . P . .
H15C H 0.1975 0.8378 0.9050 0.133 Uiso 0.5 1 calc GR . P . .
C1 C 0.5388(13) 1.0495(13) 0.8815(7) 0.049(3) Uiso 0.5 1 d . . P A 2
H1 H 0.5380 1.1132 0.8735 0.059 Uiso 0.5 1 calc R . P A 2
C3 C 0.5706(14) 1.0072(13) 0.9228(7) 0.052(3) Uiso 0.5 1 d . . P A 2
H3 H 0.5934 1.0415 0.9434 0.063 Uiso 0.5 1 calc R . P A 2
C17 C 0.5705(17) 0.9146(16) 0.9356(9) 0.067(4) Uiso 0.5 1 d . . P A 2
H17 H 0.5923 0.8851 0.9649 0.081 Uiso 0.5 1 calc R . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cs00 Cu05 3.8721(10) . ?
Cs00 Si1 3.940(2) . ?
Cs00 Si3 3.971(2) . ?
Cs00 Si8 3.905(2) . ?
Cs00 Si10 4.300(2) . ?
Cs00 O00T 3.324(5) . ?
Cs00 O00V 3.035(5) . ?
Cs00 O00X 3.002(5) . ?
Cs00 O010 3.277(5) . ?
Cs00 O01B 3.092(6) 1_565 ?
Cs00 O01C 3.128(7) . ?
Cs00 O026 3.078(10) 1_565 ?
Cs1 Cu06 3.9296(11) . ?
Cs1 Si00 3.884(2) . ?
Cs1 Si4 4.037(2) . ?
Cs1 Si6 3.907(2) . ?
Cs1 Na1A 4.140(4) 1_455 ?
Cs1 O00Q 3.208(5) . ?
Cs1 O00R 3.267(5) . ?
Cs1 O00S 3.089(5) . ?
Cs1 O016 3.035(5) . ?
Cs1 O01E 3.069(7) 1_455 ?
Cs1 O01T 3.207(10) 1_455 ?
Cs1 O02O 3.503(14) . ?
Cs2 Cu04 4.0104(10) . ?
Cs2 Si5 3.992(2) . ?
Cs2 Si7 3.903(2) . ?
Cs2 Si9 4.020(2) . ?
Cs2 O00U 3.106(5) . ?
Cs2 O00Y 3.188(5) . ?
Cs2 O014 3.327(6) . ?
Cs2 O019 3.171(5) . ?
Cs2 O01B 3.150(7) . ?
Cs2 O01C 3.084(7) 1_545 ?
Cs2 O01F 3.354(7) . ?
Cs2 O026 3.139(10) . ?
Cu04 Cu05 3.0446(13) . ?
Cu04 O0M 1.965(5) . ?
Cu04 O0N 1.982(5) . ?
Cu04 O00U 1.898(5) . ?
Cu04 O019 1.925(5) . ?
Cu05 O0M 1.971(5) . ?
Cu05 O0N 1.989(5) . ?
Cu05 O00V 1.920(5) . ?
Cu05 O00X 1.900(5) . ?
Cu06 Cu07 3.0254(14) . ?
Cu06 O0O 1.981(5) . ?
Cu06 O0P 1.968(5) . ?
Cu06 O00S 1.911(5) . ?
Cu06 O016 1.908(5) . ?
Cu07 Na1A 3.133(5) . ?
Cu07 O0O 1.958(5) . ?
Cu07 O0P 1.973(4) . ?
Cu07 O0W 1.912(5) . ?
Cu07 O15 1.918(5) . ?
Cu07 Na1B 3.531(5) . ?
Si00 O0M 1.613(5) . ?
Si00 O00Q 1.629(5) . ?
Si00 O00R 1.636(5) . ?
Si00 C01L 1.895(5) . ?
Si1 O0P 1.615(5) . ?
Si1 O00T 1.634(5) . ?
Si1 O010 1.637(6) . ?
Si1 C01R 1.855(8) . ?
Si2 O0N 1.620(5) . ?
Si2 O00Z 1.629(5) . ?
Si2 O011 1.623(5) . ?
Si2 C01P 1.863(9) . ?
Si3 O00R 1.646(5) . ?
Si3 O00V 1.582(5) . ?
Si3 O012 1.640(5) . ?
Si3 C01H 1.868(7) . ?
Si4 O00S 1.584(5) . ?
Si4 O00T 1.649(5) . ?
Si4 O012 1.634(5) . ?
Si4 C01O 1.864(8) . ?
Si5 O00Q 1.648(5) . ?
Si5 O017 1.637(6) . ?
Si5 O019 1.587(5) . ?
Si5 C01N 1.860(8) . ?
Si6 O00Y 1.659(5) . ?
Si6 O016 1.581(5) . ?
Si6 O017 1.634(6) . ?
Si6 C01J 1.845(8) . ?
Si7 O0O 1.610(5) . ?
Si7 O00Y 1.627(5) . ?
Si7 O014 1.642(6) . ?
Si7 C01Y 1.847(9) . ?
Si8 O00X 1.585(6) . ?
Si8 O011 1.646(5) . ?
Si8 O01A 1.631(6) . ?
Si8 C01M 1.923(7) . ?
Si9 O00U 1.582(5) . ?
Si9 O00Z 1.647(5) . ?
Si9 O018 1.640(6) . ?
Si9 C022 1.925(6) . ?
Si10 Na1A 3.415(5) . ?
Si10 O0W 1.579(5) . ?
Si10 O010 1.648(5) . ?
Si10 O01A 1.632(6) . ?
Si10 C01U 1.863(9) . ?
Si11 Na1A 3.471(5) . ?
Si11 O014 1.639(6) . ?
Si11 O15 1.581(5) . ?
Si11 O018 1.633(7) . ?
Si11 C023 1.858(9) . ?
Si11 Na1B 3.456(5) . ?
S0K Na1A 3.236(6) . ?
S0K O01E 1.528(8) . ?
S0K C03O 1.710(18) . ?
S0K C03Q 1.763(14) . ?
Na1A Cs1 4.140(4) 1_655 ?
Na1A O0W 2.221(7) . ?
Na1A O15 2.255(7) . ?
Na1A O01E 2.239(10) . ?
Na1A O01T 2.242(11) . ?
Na1A Na1B 1.011(6) . ?
O0W Na1B 2.776(7) . ?
O15 Na1B 2.488(7) . ?
O01B Cs00 3.092(6) 1_545 ?
O01B C037 1.235(15) . ?
O01C Cs2 3.083(7) 1_565 ?
O01C C02G 1.221(11) . ?
O01D C035 1.173(13) . ?
O01E Cs1 3.069(7) 1_655 ?
O01E Na1B 2.965(10) . ?
O01F H01A 0.9351 . ?
O01F H01B 0.9338 . ?
N01G C02G 1.274(12) . ?
N01G C02J 1.452(13) . ?
N01G C02U 1.449(13) . ?
C01H C01X 1.389(12) . ?
C01H C02D 1.384(13) . ?
N01I C037 1.204(16) . ?
N01I C040 1.533(17) . ?
N01I C044 1.368(17) . ?
C01J C021 1.389(13) . ?
C01J C02T 1.391(12) . ?
C01K H01K 0.9500 . ?
C01K C01U 1.399(12) . ?
C01K C02A 1.387(12) . ?
C01L C039 1.3900 . ?
C01L C041 1.3900 . ?
C039 H039 0.9500 . ?
C039 C03N 1.3900 . ?
C03N H03N 0.9500 . ?
C03N C02F 1.3900 . ?
C02F H02F 0.9500 . ?
C02F C03S 1.3900 . ?
C03S H03S 0.9500 . ?
C03S C041 1.3900 . ?
C041 H041 0.9500 . ?
C01M C11 1.3900 . ?
C01M C2AA 1.3900 . ?
C01M C04A 1.48(2) . ?
C01M C036 1.25(2) . ?
C11 H11 0.9500 . ?
C11 C2 1.3900 . ?
C2 H2 0.9500 . ?
C2 C8 1.3900 . ?
C8 H8 0.9500 . ?
C8 C9 1.3900 . ?
C9 H9 0.9500 . ?
C9 C2AA 1.3900 . ?
C2AA H2AA 0.9500 . ?
C04A H04A 0.9500 . ?
C04A C1 1.39(3) . ?
C036 H036 0.9500 . ?
C036 C17 1.40(3) . ?
C01N C01Z 1.367(13) . ?
C01N C028 1.398(13) . ?
C01O C02H 1.388(15) . ?
C01O C038 1.384(16) . ?
C01P C020 1.394(12) . ?
C01P C02Z 1.387(15) . ?
C01R C01W 1.403(12) . ?
C01R C027 1.411(12) . ?
N01S C035 1.297(15) . ?
N01S C03L 1.495(15) . ?
N01S C04B 1.395(18) . ?
O01T Cs1 3.207(10) 1_655 ?
O01T C04D 1.23(2) . ?
O01T Na1B 1.557(11) . ?
C01U C02N 1.386(14) . ?
C01V H01V 0.9500 . ?
C01V C023 1.413(13) . ?
C01V C02B 1.402(15) . ?
C01W H01W 0.9500 . ?
C01W C02K 1.382(13) . ?
C01X H01X 0.9500 . ?
C01X C02E 1.383(12) . ?
C01Y C029 1.404(14) . ?
C01Y C02M 1.409(15) . ?
C01Z H01Z 0.9500 . ?
C01Z C02P 1.404(14) . ?
C020 H020 0.9500 . ?
C020 C024 1.382(14) . ?
C021 H021 0.9500 . ?
C021 C02W 1.394(15) . ?
C022 C03F 1.3900 . ?
C022 C03K 1.3900 . ?
C03F H03F 0.9500 . ?
C03F C03V 1.3900 . ?
C03V H03V 0.9500 . ?
C03V C048 1.3900 . ?
C048 H048 0.9500 . ?
C048 C03H 1.3900 . ?
C03H H03H 0.9500 . ?
C03H C03K 1.3900 . ?
C03K H03K 0.9500 . ?
C023 C03I 1.392(17) . ?
C024 H024 0.9500 . ?
C024 C02Y 1.350(17) . ?
N025 C03P 1.49(2) . ?
N025 C03W 1.26(2) . ?
N025 C04F 1.41(2) . ?
O026 Cs00 3.078(10) 1_545 ?
O026 C03W 1.21(2) . ?
C027 H027 0.9500 . ?
C027 C033 1.374(14) . ?
C028 H028 0.9500 . ?
C028 C034 1.379(14) . ?
C029 H029 0.9500 . ?
C029 C02Q 1.394(15) . ?
C02A H02A 0.9500 . ?
C02A C03D 1.388(17) . ?
C02B H02B 0.9500 . ?
C02B C03A 1.351(19) . ?
N02C C03Y 1.443(15) . ?
N02C C045 1.384(19) . ?
N02C C16 1.245(12) . ?
C02D H02D 0.9500 . ?
C02D C03C 1.374(15) . ?
C02E H02E 0.9500 . ?
C02E C02V 1.374(15) . ?
C02G H02G 0.9500 . ?
C02H H02H 0.9500 . ?
C02H C032 1.406(15) . ?
C02I H02I 0.9500 . ?
C02I C02P 1.342(16) . ?
C02I C034 1.382(17) . ?
C02J H02C 0.9800 . ?
C02J H02J 0.9800 . ?
C02J H02K 0.9800 . ?
C02K H02L 0.9500 . ?
C02K C02S 1.392(16) . ?
C02L H02M 0.9500 . ?
C02L C02Q 1.385(19) . ?
C02L C02X 1.373(19) . ?
C02M H02N 0.9500 . ?
C02M C02X 1.385(15) . ?
C02N H02O 0.9500 . ?
C02N C03E 1.391(17) . ?
O02O C045 1.28(2) . ?
C02P H02P 0.9500 . ?
C02Q H02Q 0.9500 . ?
C02R H02R 0.9500 . ?
C02R C02T 1.384(13) . ?
C02R C031 1.381(17) . ?
C02S H02S 0.9500 . ?
C02S C033 1.368(16) . ?
C02T H02T 0.9500 . ?
C02U H02U 0.9800 . ?
C02U H02V 0.9800 . ?
C02U H02W 0.9800 . ?
C02V H02X 0.9500 . ?
C02V C03C 1.354(16) . ?
C02W H02Y 0.9500 . ?
C02W C031 1.372(17) . ?
C02X H02Z 0.9500 . ?
C02Y H02 0.9500 . ?
C02Y C03U 1.391(17) . ?
C02Z H0AA 0.9500 . ?
C02Z C03U 1.400(15) . ?
C031 H031 0.9500 . ?
C032 H032 0.9500 . ?
C032 C03J 1.278(18) . ?
C033 H033 0.9500 . ?
C034 H034 0.9500 . ?
C035 H035 0.9500 . ?
C037 H037 0.9500 . ?
C038 H038 0.9500 . ?
C038 C03G 1.403(15) . ?
C03A H03A 0.9500 . ?
C03A C03R 1.36(2) . ?
N03B C047 1.26(3) . ?
N03B C04C 1.30(2) . ?
N03B C04D 1.39(3) . ?
C03C H03C 0.9500 . ?
C03D H03D 0.9500 . ?
C03D C03E 1.395(19) . ?
C03E H03E 0.9500 . ?
C03G H03G 0.9500 . ?
C03G C03J 1.380(18) . ?
C03I H03I 0.9500 . ?
C03I C03R 1.41(2) . ?
C03J H03J 0.9500 . ?
C03L H03 0.9800 . ?
C03L H 0.9800 . ?
C03L HA 0.9800 . ?
C03O H03B 0.9800 . ?
C03O H03L 0.9800 . ?
C03O H03M 0.9800 . ?
C03P H03O 0.9800 . ?
C03P H03P 0.9800 . ?
C03P H03Q 0.9800 . ?
C03Q H03R 0.9800 . ?
C03Q H03T 0.9800 . ?
C03Q H03U 0.9800 . ?
C03R H03W 0.9500 . ?
C03U H03X 0.9500 . ?
C03W H03Y 0.9500 . ?
C03Y H03Z 0.9800 . ?
C03Y HB 0.9800 . ?
C03Y HC 0.9800 . ?
C040 H04B 0.9800 . ?
C040 H04C 0.9800 . ?
C040 H04D 0.9800 . ?
C044 H04E 0.9800 . ?
C044 H04F 0.9800 . ?
C044 H04G 0.9800 . ?
C045 H045 0.9500 . ?
C047 H04H 0.9800 . ?
C047 H04I 0.9800 . ?
C047 H04J 0.9800 . ?
C04B H04R 0.9800 . ?
C04B H04S 0.9800 . ?
C04B H04T 0.9800 . ?
C04C H04K 0.9800 . ?
C04C H04L 0.9800 . ?
C04C H04M 0.9800 . ?
C04D H04N 0.9500 . ?
C04F H04O 0.9800 . ?
C04F H04P 0.9800 . ?
C04F H04Q 0.9800 . ?
Na1B Cs1 4.180(4) 1_655 ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
N1 C0AA 1.355(15) . ?
N1 C1AA 1.335(17) . ?
N1 C15 1.44(3) . ?
C0AA H0AB 0.9800 . ?
C0AA H0AC 0.9800 . ?
C0AA H0AD 0.9800 . ?
C0AA O6 1.156(16) . ?
O4 C1AA 1.095(17) . ?
C1AA H1AA 0.9800 . ?
C1AA H1AA 0.9800 . ?
C1AA H1AB 0.9800 . ?
C1AA H1AB 0.9800 . ?
C1AA H1AC 0.9800 . ?
C1AA H1AC 0.9800 . ?
C1AA H1AD 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C1 H1 0.9500 . ?
C1 C3 1.35(3) . ?
C3 H3 0.9500 . ?
C3 C17 1.38(3) . ?
C17 H17 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
Cu05 Cs00 Si1 59.60(3) . . ?
Cu05 Cs00 Si3 48.34(3) . . ?
Cu05 Cs00 Si8 48.71(3) . . ?
Cu05 Cs00 Si10 64.26(3) . . ?
Si1 Cs00 Si3 72.75(4) . . ?
Si1 Cs00 Si10 41.16(4) . . ?
Si3 Cs00 Si10 103.21(4) . . ?
Si8 Cs00 Si1 73.97(4) . . ?
Si8 Cs00 Si3 96.67(4) . . ?
Si8 Cs00 Si10 42.65(5) . . ?
O00T Cs00 Cu05 67.47(8) . . ?
O00T Cs00 Si1 24.15(9) . . ?
O00T Cs00 Si3 59.10(9) . . ?
O00T Cs00 Si8 95.82(9) . . ?
O00T Cs00 Si10 65.17(9) . . ?
O00V Cs00 Cu05 29.20(9) . . ?
O00V Cs00 Si1 72.01(9) . . ?
O00V Cs00 Si3 21.16(10) . . ?
O00V Cs00 Si8 76.12(10) . . ?
O00V Cs00 Si10 91.12(9) . . ?
O00V Cs00 O00T 66.99(12) . . ?
O00V Cs00 O010 88.98(12) . . ?
O00V Cs00 O01B 176.84(18) . 1_565 ?
O00V Cs00 O01C 102.62(16) . . ?
O00V Cs00 O026 111.0(3) . 1_565 ?
O00X Cs00 Cu05 28.68(10) . . ?
O00X Cs00 Si1 72.33(11) . . ?
O00X Cs00 Si3 75.28(10) . . ?
O00X Cs00 Si8 21.92(11) . . ?
O00X Cs00 Si10 54.82(11) . . ?
O00X Cs00 O00T 88.82(13) . . ?
O00X Cs00 O00V 54.41(14) . . ?
O00X Cs00 O010 68.05(14) . . ?
O00X Cs00 O01B 123.41(17) . 1_565 ?
O00X Cs00 O01C 154.72(18) . . ?
O00X Cs00 O026 101.1(2) . 1_565 ?
O010 Cs00 Cu05 67.80(9) . . ?
O010 Cs00 Si1 24.05(9) . . ?
O010 Cs00 Si3 94.74(9) . . ?
O010 Cs00 Si8 60.71(9) . . ?
O010 Cs00 Si10 19.83(10) . . ?
O010 Cs00 O00T 46.81(12) . . ?
O01B Cs00 Cu05 149.51(13) 1_565 . ?
O01B Cs00 Si1 109.92(15) 1_565 . ?
O01B Cs00 Si3 161.29(14) 1_565 . ?
O01B Cs00 Si8 101.86(13) 1_565 . ?
O01B Cs00 Si10 88.94(13) 1_565 . ?
O01B Cs00 O00T 115.82(18) 1_565 . ?
O01B Cs00 O010 92.13(16) 1_565 . ?
O01B Cs00 O01C 79.03(18) 1_565 . ?
O01C Cs00 Cu05 131.30(13) . . ?
O01C Cs00 Si1 113.49(15) . . ?
O01C Cs00 Si3 82.98(13) . . ?
O01C Cs00 Si8 171.85(17) . . ?
O01C Cs00 Si10 145.37(17) . . ?
O01C Cs00 O00T 90.99(16) . . ?
O01C Cs00 O010 127.44(18) . . ?
O026 Cs00 Cu05 118.04(19) 1_565 . ?
O026 Cs00 Si1 169.7(3) 1_565 . ?
O026 Cs00 Si3 113.8(3) 1_565 . ?
O026 Cs00 Si8 96.9(2) 1_565 . ?
O026 Cs00 Si10 128.6(3) 1_565 . ?
O026 Cs00 O00T 166.2(3) 1_565 . ?
O026 Cs00 O010 146.3(3) 1_565 . ?
O026 Cs00 O01B 66.6(3) 1_565 1_565 ?
O026 Cs00 O01C 75.9(3) 1_565 . ?
Cu06 Cs1 Si4 47.58(3) . . ?
Cu06 Cs1 Na1A 169.01(7) . 1_455 ?
Si00 Cs1 Cu06 60.30(3) . . ?
Si00 Cs1 Si4 72.75(4) . . ?
Si00 Cs1 Si6 74.17(4) . . ?
Si00 Cs1 Na1A 114.52(8) . 1_455 ?
Si4 Cs1 Na1A 142.43(7) . 1_455 ?
Si6 Cs1 Cu06 48.21(3) . . ?
Si6 Cs1 Si4 95.45(4) . . ?
Si6 Cs1 Na1A 122.12(7) . 1_455 ?
O00Q Cs1 Cu06 68.08(9) . . ?
O00Q Cs1 Si00 24.25(9) . . ?
O00Q Cs1 Si4 94.57(9) . . ?
O00Q Cs1 Si6 60.59(9) . . ?
O00Q Cs1 Na1A 103.23(11) . 1_455 ?
O00Q Cs1 O00R 47.80(12) . . ?
O00Q Cs1 O02O 140.1(2) . . ?
O00R Cs1 Cu06 67.18(8) . . ?
O00R Cs1 Si00 24.57(8) . . ?
O00R Cs1 Si4 58.16(9) . . ?
O00R Cs1 Si6 95.75(8) . . ?
O00R Cs1 Na1A 112.55(11) . 1_455 ?
O00R Cs1 O02O 137.0(2) . . ?
O00S Cs1 Cu06 28.52(9) . . ?
O00S Cs1 Si00 71.61(9) . . ?
O00S Cs1 Si4 20.69(9) . . ?
O00S Cs1 Si6 75.22(9) . . ?
O00S Cs1 Na1A 162.27(11) . 1_455 ?
O00S Cs1 O00Q 88.32(12) . . ?
O00S Cs1 O00R 65.55(12) . . ?
O00S Cs1 O01T 148.8(2) . 1_455 ?
O00S Cs1 O02O 72.2(2) . . ?
O016 Cs1 Cu06 28.25(10) . . ?
O016 Cs1 Si00 73.13(11) . . ?
O016 Cs1 Si4 74.01(10) . . ?
O016 Cs1 Si6 22.08(10) . . ?
O016 Cs1 Na1A 143.36(12) . 1_455 ?
O016 Cs1 O00Q 68.58(14) . . ?
O016 Cs1 O00R 88.76(13) . . ?
O016 Cs1 O00S 53.49(13) . . ?
O016 Cs1 O01E 127.32(19) . 1_455 ?
O016 Cs1 O01T 133.9(2) . 1_455 ?
O016 Cs1 O02O 71.9(2) . . ?
O01E Cs1 Cu06 150.37(17) 1_455 . ?
O01E Cs1 Si00 145.93(16) 1_455 . ?
O01E Cs1 Si4 134.74(15) 1_455 . ?
O01E Cs1 Si6 114.24(17) 1_455 . ?
O01E Cs1 Na1A 32.02(17) 1_455 1_455 ?
O01E Cs1 O00Q 129.26(17) 1_455 . ?
O01E Cs1 O00R 142.33(19) 1_455 . ?
O01E Cs1 O00S 141.80(18) 1_455 . ?
O01E Cs1 O01T 64.2(3) 1_455 1_455 ?
O01E Cs1 O02O 73.1(3) 1_455 . ?
O01T Cs1 Cu06 140.69(18) 1_455 . ?
O01T Cs1 Si00 82.05(19) 1_455 . ?
O01T Cs1 Si4 134.2(2) 1_455 . ?
O01T Cs1 Si6 113.9(2) 1_455 . ?
O01T Cs1 Na1A 32.5(2) 1_455 1_455 ?
O01T Cs1 O00Q 72.9(2) 1_455 . ?
O01T Cs1 O00R 83.5(2) 1_455 . ?
O01T Cs1 O02O 137.2(3) 1_455 . ?
O02O Cs1 Cu06 79.7(2) . . ?
O02O Cs1 Si00 140.0(2) . . ?
O02O Cs1 Si4 79.5(2) . . ?
O02O Cs1 Si6 80.6(2) . . ?
O02O Cs1 Na1A 105.1(2) . 1_455 ?
Cu04 Cs2 Si9 47.26(3) . . ?
Si5 Cs2 Cu04 47.12(3) . . ?
Si5 Cs2 Si9 93.81(4) . . ?
Si7 Cs2 Cu04 58.44(3) . . ?
Si7 Cs2 Si5 74.07(4) . . ?
Si7 Cs2 Si9 71.56(5) . . ?
O00U Cs2 Cu04 27.35(9) . . ?
O00U Cs2 Si5 72.91(9) . . ?
O00U Cs2 Si7 68.79(10) . . ?
O00U Cs2 Si9 21.06(9) . . ?
O00U Cs2 O00Y 84.90(13) . . ?
O00U Cs2 O014 63.90(14) . . ?
O00U Cs2 O019 51.58(13) . . ?
O00U Cs2 O01B 111.95(16) . . ?
O00U Cs2 O01F 54.29(16) . . ?
O00U Cs2 O026 110.5(2) . . ?
O00Y Cs2 Cu04 65.80(9) . . ?
O00Y Cs2 Si5 60.73(9) . . ?
O00Y Cs2 Si7 23.91(10) . . ?
O00Y Cs2 Si9 92.89(9) . . ?
O00Y Cs2 O014 47.48(13) . . ?
O00Y Cs2 O01F 119.08(15) . . ?
O014 Cs2 Cu04 66.22(9) . . ?
O014 Cs2 Si5 95.77(9) . . ?
O014 Cs2 Si7 24.63(9) . . ?
O014 Cs2 Si9 57.64(11) . . ?
O014 Cs2 O01F 118.09(16) . . ?
O019 Cs2 Cu04 28.12(9) . . ?
O019 Cs2 Si5 22.01(10) . . ?
O019 Cs2 Si7 73.52(10) . . ?
O019 Cs2 Si9 72.64(10) . . ?
O019 Cs2 O00Y 69.03(13) . . ?
O019 Cs2 O014 89.30(13) . . ?
O019 Cs2 O01F 50.47(16) . . ?
O01B Cs2 Cu04 133.41(12) . . ?
O01B Cs2 Si5 163.90(15) . . ?
O01B Cs2 Si7 93.07(14) . . ?
O01B Cs2 Si9 91.13(13) . . ?
O01B Cs2 O00Y 103.74(17) . . ?
O01B Cs2 O014 74.05(15) . . ?
O01B Cs2 O019 161.42(15) . . ?
O01B Cs2 O01F 131.0(2) . . ?
O01C Cs2 Cu04 142.10(12) 1_545 . ?
O01C Cs2 Si5 96.05(13) 1_545 . ?
O01C Cs2 Si7 109.31(16) 1_545 . ?
O01C Cs2 Si9 169.94(13) 1_545 . ?
O01C Cs2 O00U 168.94(15) 1_545 . ?
O01C Cs2 O00Y 90.18(18) 1_545 . ?
O01C Cs2 O014 119.11(19) 1_545 . ?
O01C Cs2 O019 117.37(16) 1_545 . ?
O01C Cs2 O01B 78.83(18) 1_545 . ?
O01C Cs2 O01F 120.9(2) 1_545 . ?
O01C Cs2 O026 75.7(3) 1_545 . ?
O01F Cs2 Cu04 57.91(13) . . ?
O01F Cs2 Si5 64.71(13) . . ?
O01F Cs2 Si7 116.34(13) . . ?
O01F Cs2 Si9 65.50(13) . . ?
O026 Cs2 Cu04 130.90(19) . . ?
O026 Cs2 Si5 128.7(2) . . ?
O026 Cs2 Si7 156.8(3) . . ?
O026 Cs2 Si9 99.6(3) . . ?
O026 Cs2 O00Y 163.3(2) . . ?
O026 Cs2 O014 132.9(3) . . ?
O026 Cs2 O019 125.3(2) . . ?
O026 Cs2 O01B 65.2(3) . . ?
O026 Cs2 O01F 76.6(2) . . ?
Cu05 Cu04 Cs2 168.13(4) . . ?
O0M Cu04 Cs2 138.83(14) . . ?
O0M Cu04 Cu05 39.40(14) . . ?
O0M Cu04 O0N 79.22(19) . . ?
O0N Cu04 Cs2 137.38(14) . . ?
O0N Cu04 Cu05 40.01(13) . . ?
O00U Cu04 Cs2 48.75(15) . . ?
O00U Cu04 Cu05 133.89(15) . . ?
O00U Cu04 O0M 172.2(2) . . ?
O00U Cu04 O0N 94.6(2) . . ?
O00U Cu04 O019 91.2(2) . . ?
O019 Cu04 Cs2 50.92(15) . . ?
O019 Cu04 Cu05 132.88(15) . . ?
O019 Cu04 O0M 94.4(2) . . ?
O019 Cu04 O0N 171.1(2) . . ?
Cu04 Cu05 Cs00 168.04(4) . . ?
O0M Cu05 Cs00 140.31(14) . . ?
O0M Cu05 Cu04 39.26(13) . . ?
O0M Cu05 O0N 78.91(19) . . ?
O0N Cu05 Cs00 136.21(14) . . ?
O0N Cu05 Cu04 39.85(14) . . ?
O00V Cu05 Cs00 50.45(15) . . ?
O00V Cu05 Cu04 133.38(15) . . ?
O00V Cu05 O0M 94.4(2) . . ?
O00V Cu05 O0N 173.2(2) . . ?
O00X Cu05 Cs00 49.30(15) . . ?
O00X Cu05 Cu04 132.66(16) . . ?
O00X Cu05 O0M 169.7(2) . . ?
O00X Cu05 O0N 94.0(2) . . ?
O00X Cu05 O00V 92.5(2) . . ?
Cu07 Cu06 Cs1 165.63(4) . . ?
O0O Cu06 Cs1 136.81(15) . . ?
O0O Cu06 Cu07 39.55(14) . . ?
O0P Cu06 Cs1 138.57(13) . . ?
O0P Cu06 Cu07 39.93(13) . . ?
O0P Cu06 O0O 79.42(19) . . ?
O00S Cu06 Cs1 50.51(15) . . ?
O00S Cu06 Cu07 133.62(15) . . ?
O00S Cu06 O0O 172.7(2) . . ?
O00S Cu06 O0P 93.9(2) . . ?
O016 Cu06 Cs1 48.82(15) . . ?
O016 Cu06 Cu07 133.31(15) . . ?
O016 Cu06 O0O 94.0(2) . . ?
O016 Cu06 O0P 172.6(2) . . ?
O016 Cu06 O00S 92.4(2) . . ?
Cu06 Cu07 Na1A 168.13(10) . . ?
Cu06 Cu07 Na1B 174.61(8) . . ?
Na1A Cu07 Na1B 16.06(11) . . ?
O0O Cu07 Cu06 40.11(13) . . ?
O0O Cu07 Na1A 139.37(16) . . ?
O0O Cu07 O0P 79.85(19) . . ?
O0O Cu07 Na1B 135.60(16) . . ?
O0P Cu07 Cu06 39.80(14) . . ?
O0P Cu07 Na1A 138.65(16) . . ?
O0P Cu07 Na1B 143.98(16) . . ?
O0W Cu07 Cu06 133.38(15) . . ?
O0W Cu07 Na1A 44.55(17) . . ?
O0W Cu07 O0O 169.9(2) . . ?
O0W Cu07 O0P 94.5(2) . . ?
O0W Cu07 O15 90.1(2) . . ?
O0W Cu07 Na1B 51.43(16) . . ?
O15 Cu07 Cu06 134.09(17) . . ?
O15 Cu07 Na1A 45.60(18) . . ?
O15 Cu07 O0O 94.5(2) . . ?
O15 Cu07 O0P 171.9(2) . . ?
O15 Cu07 Na1B 42.67(18) . . ?
O0M Si00 Cs1 108.4(2) . . ?
O0M Si00 O00Q 109.6(3) . . ?
O0M Si00 O00R 109.4(3) . . ?
O0M Si00 C01L 113.4(4) . . ?
O00Q Si00 Cs1 53.96(18) . . ?
O00Q Si00 O00R 106.9(3) . . ?
O00Q Si00 C01L 108.9(3) . . ?
O00R Si00 Cs1 56.12(18) . . ?
O00R Si00 C01L 108.3(3) . . ?
C01L Si00 Cs1 138.2(4) . . ?
O0P Si1 Cs00 105.60(19) . . ?
O0P Si1 O00T 109.5(3) . . ?
O0P Si1 O010 109.8(3) . . ?
O0P Si1 C01R 113.0(3) . . ?
O00T Si1 Cs00 56.30(18) . . ?
O00T Si1 O010 106.6(3) . . ?
O00T Si1 C01R 108.5(3) . . ?
O010 Si1 Cs00 54.7(2) . . ?
O010 Si1 C01R 109.2(4) . . ?
C01R Si1 Cs00 141.4(3) . . ?
O0N Si2 O00Z 110.7(3) . . ?
O0N Si2 O011 110.8(3) . . ?
O0N Si2 C01P 110.4(3) . . ?
O00Z Si2 C01P 107.9(3) . . ?
O011 Si2 O00Z 107.1(3) . . ?
O011 Si2 C01P 110.0(3) . . ?
O00R Si3 Cs00 151.61(18) . . ?
O00R Si3 C01H 106.7(3) . . ?
O00V Si3 Cs00 43.84(18) . . ?
O00V Si3 O00R 111.1(3) . . ?
O00V Si3 O012 113.5(3) . . ?
O00V Si3 C01H 113.5(3) . . ?
O012 Si3 Cs00 80.0(2) . . ?
O012 Si3 O00R 106.8(3) . . ?
O012 Si3 C01H 104.7(3) . . ?
C01H Si3 Cs00 97.7(3) . . ?
O00S Si4 Cs1 43.57(18) . . ?
O00S Si4 O00T 112.1(3) . . ?
O00S Si4 O012 112.3(3) . . ?
O00S Si4 C01O 112.4(3) . . ?
O00T Si4 Cs1 152.39(18) . . ?
O00T Si4 C01O 106.0(3) . . ?
O012 Si4 Cs1 78.9(2) . . ?
O012 Si4 O00T 107.5(3) . . ?
O012 Si4 C01O 106.2(3) . . ?
C01O Si4 Cs1 97.5(3) . . ?
Cs2 Si5 Cs1 134.71(6) . . ?
O00Q Si5 Cs1 40.77(18) . . ?
O00Q Si5 Cs2 153.36(19) . . ?
O00Q Si5 C01N 107.9(3) . . ?
O017 Si5 Cs1 66.2(2) . . ?
O017 Si5 Cs2 74.6(2) . . ?
O017 Si5 O00Q 106.8(3) . . ?
O017 Si5 C01N 104.3(3) . . ?
O019 Si5 Cs1 131.2(2) . . ?
O019 Si5 Cs2 48.5(2) . . ?
O019 Si5 O00Q 110.8(3) . . ?
O019 Si5 O017 113.1(3) . . ?
O019 Si5 C01N 113.5(3) . . ?
C01N Si5 Cs1 113.5(3) . . ?
C01N Si5 Cs2 97.2(3) . . ?
Cs1 Si6 Cs2 138.49(6) . . ?
O00Y Si6 Cs1 154.20(19) . . ?
O00Y Si6 Cs2 41.03(19) . . ?
O00Y Si6 C01J 104.9(3) . . ?
O016 Si6 Cs1 46.2(2) . . ?
O016 Si6 Cs2 132.6(2) . . ?
O016 Si6 O00Y 111.6(3) . . ?
O016 Si6 O017 113.5(3) . . ?
O016 Si6 C01J 113.8(3) . . ?
O017 Si6 Cs1 78.0(2) . . ?
O017 Si6 Cs2 66.4(2) . . ?
O017 Si6 O00Y 107.2(3) . . ?
O017 Si6 C01J 105.3(3) . . ?
C01J Si6 Cs1 97.8(3) . . ?
C01J Si6 Cs2 111.3(3) . . ?
O0O Si7 Cs2 108.3(2) . . ?
O0O Si7 O00Y 109.3(3) . . ?
O0O Si7 O014 110.0(3) . . ?
O0O Si7 C01Y 112.9(3) . . ?
O00Y Si7 Cs2 52.57(19) . . ?
O00Y Si7 O014 106.9(3) . . ?
O00Y Si7 C01Y 109.2(4) . . ?
O014 Si7 Cs2 57.6(2) . . ?
O014 Si7 C01Y 108.4(4) . . ?
C01Y Si7 Cs2 138.7(3) . . ?
O00X Si8 Cs00 45.0(2) . . ?
O00X Si8 O011 111.3(3) . . ?
O00X Si8 O01A 112.0(3) . . ?
O00X Si8 C01M 111.2(3) . . ?
O011 Si8 Cs00 153.9(2) . . ?
O011 Si8 C01M 107.0(3) . . ?
O01A Si8 Cs00 78.5(2) . . ?
O01A Si8 O011 108.6(3) . . ?
O01A Si8 C01M 106.5(4) . . ?
C01M Si8 Cs00 94.4(2) . . ?
O00U Si9 Cs2 44.87(19) . . ?
O00U Si9 O00Z 111.4(3) . . ?
O00U Si9 O018 112.5(3) . . ?
O00U Si9 C022 109.8(4) . . ?
O00Z Si9 Cs2 153.58(19) . . ?
O00Z Si9 C022 107.0(4) . . ?
O018 Si9 Cs2 79.2(2) . . ?
O018 Si9 O00Z 107.5(3) . . ?
O018 Si9 C022 108.4(4) . . ?
C022 Si9 Cs2 94.4(3) . . ?
Na1A Si10 Cs00 152.44(10) . . ?
O0W Si10 Cs00 129.6(2) . . ?
O0W Si10 Na1A 31.2(2) . . ?
O0W Si10 O010 110.8(3) . . ?
O0W Si10 O01A 112.5(3) . . ?
O0W Si10 C01U 111.9(4) . . ?
O010 Si10 Cs00 42.4(2) . . ?
O010 Si10 Na1A 140.8(2) . . ?
O010 Si10 C01U 107.7(3) . . ?
O01A Si10 Cs00 65.6(2) . . ?
O01A Si10 Na1A 100.5(2) . . ?
O01A Si10 O010 108.0(3) . . ?
O01A Si10 C01U 105.6(4) . . ?
C01U Si10 Cs00 116.9(3) . . ?
C01U Si10 Na1A 89.3(3) . . ?
O014 Si11 Na1A 139.5(2) . . ?
O014 Si11 C023 107.8(4) . . ?
O014 Si11 Na1B 151.5(2) . . ?
O15 Si11 Na1A 30.5(2) . . ?
O15 Si11 O014 110.9(3) . . ?
O15 Si11 O018 113.0(3) . . ?
O15 Si11 C023 110.6(4) . . ?
O15 Si11 Na1B 40.9(2) . . ?
O018 Si11 Na1A 103.1(2) . . ?
O018 Si11 O014 107.5(3) . . ?
O018 Si11 C023 106.6(4) . . ?
O018 Si11 Na1B 86.4(2) . . ?
C023 Si11 Na1A 87.6(3) . . ?
C023 Si11 Na1B 91.0(3) . . ?
Na1B Si11 Na1A 16.79(11) . . ?
O01E S0K Na1A 38.0(3) . . ?
O01E S0K C03O 104.0(7) . . ?
O01E S0K C03Q 105.2(6) . . ?
C03O S0K Na1A 125.9(6) . . ?
C03O S0K C03Q 100.5(9) . . ?
C03Q S0K Na1A 122.2(5) . . ?
Cu07 Na1A Cs1 167.22(15) . 1_655 ?
Cu07 Na1A Si10 58.36(9) . . ?
Cu07 Na1A Si11 58.15(8) . . ?
Cu07 Na1A S0K 101.29(15) . . ?
Si10 Na1A Cs1 111.50(12) . 1_655 ?
Si10 Na1A Si11 116.01(13) . . ?
Si11 Na1A Cs1 132.49(13) . 1_655 ?
S0K Na1A Cs1 71.21(10) . 1_655 ?
S0K Na1A Si10 97.92(14) . . ?
S0K Na1A Si11 101.06(14) . . ?
O0W Na1A Cs1 131.8(2) . 1_655 ?
O0W Na1A Cu07 37.15(15) . . ?
O0W Na1A Si10 21.62(14) . . ?
O0W Na1A Si11 95.27(19) . . ?
O0W Na1A S0K 96.9(2) . . ?
O0W Na1A O15 74.6(2) . . ?
O0W Na1A O01E 115.2(3) . . ?
O0W Na1A O01T 124.4(4) . . ?
O15 Na1A Cs1 152.4(2) . 1_655 ?
O15 Na1A Cu07 37.42(14) . . ?
O15 Na1A Si10 95.62(19) . . ?
O15 Na1A Si11 20.82(14) . . ?
O15 Na1A S0K 101.1(2) . . ?
O01E Na1A Cs1 46.6(2) . 1_655 ?
O01E Na1A Cu07 126.1(3) . . ?
O01E Na1A Si10 108.5(3) . . ?
O01E Na1A Si11 113.9(3) . . ?
O01E Na1A S0K 24.83(19) . . ?
O01E Na1A O15 120.8(3) . . ?
O01E Na1A O01T 96.3(4) . . ?
O01T Na1A Cs1 50.2(3) . 1_655 ?
O01T Na1A Cu07 137.3(3) . . ?
O01T Na1A Si10 107.3(4) . . ?
O01T Na1A Si11 113.0(3) . . ?
O01T Na1A S0K 121.1(3) . . ?
O01T Na1A O15 127.2(4) . . ?
Na1B Na1A Cs1 85.3(4) . 1_655 ?
Na1B Na1A Cu07 104.9(4) . . ?
Na1B Na1A Si10 108.4(4) . . ?
Na1B Na1A Si11 80.8(4) . . ?
Na1B Na1A S0K 149.8(4) . . ?
Na1B Na1A O0W 113.0(4) . . ?
Na1B Na1A O15 91.0(4) . . ?
Na1B Na1A O01E 127.5(5) . . ?
Na1B Na1A O01T 36.9(4) . . ?
Cu04 O0M Cu05 101.3(2) . . ?
Si00 O0M Cu04 125.9(3) . . ?
Si00 O0M Cu05 125.1(3) . . ?
Cu04 O0N Cu05 100.1(2) . . ?
Si2 O0N Cu04 120.5(3) . . ?
Si2 O0N Cu05 122.2(3) . . ?
Cu07 O0O Cu06 100.3(2) . . ?
Si7 O0O Cu06 124.0(3) . . ?
Si7 O0O Cu07 125.3(3) . . ?
Cu06 O0P Cu07 100.3(2) . . ?
Si1 O0P Cu06 124.4(3) . . ?
Si1 O0P Cu07 124.2(3) . . ?
Si00 O00Q Cs1 101.8(2) . . ?
Si00 O00Q Si5 125.4(3) . . ?
Si5 O00Q Cs1 119.6(2) . . ?
Si00 O00R Cs1 99.3(2) . . ?
Si00 O00R Si3 125.4(3) . . ?
Si3 O00R Cs1 122.5(2) . . ?
Cu06 O00S Cs1 100.96(19) . . ?
Si4 O00S Cs1 115.7(2) . . ?
Si4 O00S Cu06 133.7(3) . . ?
Si1 O00T Cs00 99.6(2) . . ?
Si1 O00T Si4 124.4(3) . . ?
Si4 O00T Cs00 120.0(2) . . ?
Cu04 O00U Cs2 103.90(19) . . ?
Si9 O00U Cs2 114.1(2) . . ?
Si9 O00U Cu04 135.1(3) . . ?
Cu05 O00V Cs00 100.35(19) . . ?
Si3 O00V Cs00 115.0(2) . . ?
Si3 O00V Cu05 132.8(3) . . ?
Cu07 O0W Na1A 98.3(2) . . ?
Cu07 O0W Na1B 96.0(2) . . ?
Si10 O0W Cu07 132.8(3) . . ?
Si10 O0W Na1A 127.2(3) . . ?
Si10 O0W Na1B 122.1(3) . . ?
Na1A O0W Na1B 19.60(16) . . ?
Cu05 O00X Cs00 102.0(2) . . ?
Si8 O00X Cs00 113.1(3) . . ?
Si8 O00X Cu05 133.8(3) . . ?
Si6 O00Y Cs2 119.0(3) . . ?
Si7 O00Y Cs2 103.5(2) . . ?
Si7 O00Y Si6 124.4(3) . . ?
Si2 O00Z Si9 123.9(3) . . ?
Si1 O010 Cs00 101.3(2) . . ?
Si1 O010 Si10 125.1(3) . . ?
Si10 O010 Cs00 117.8(3) . . ?
Si2 O011 Si8 124.8(3) . . ?
Si4 O012 Si3 132.0(3) . . ?
Si7 O014 Cs2 97.7(2) . . ?
Si11 O014 Cs2 120.7(3) . . ?
Si11 O014 Si7 126.2(3) . . ?
Cu07 O15 Na1A 97.0(2) . . ?
Cu07 O15 Na1B 105.8(3) . . ?
Si11 O15 Cu07 133.9(3) . . ?
Si11 O15 Na1A 128.7(3) . . ?
Si11 O15 Na1B 114.4(3) . . ?
Na1A O15 Na1B 23.98(16) . . ?
Cu06 O016 Cs1 102.93(19) . . ?
Si6 O016 Cs1 111.7(3) . . ?
Si6 O016 Cu06 132.9(3) . . ?
Si6 O017 Si5 135.2(3) . . ?
Si11 O018 Si9 128.2(3) . . ?
Cu04 O019 Cs2 100.96(19) . . ?
Si5 O019 Cs2 109.5(3) . . ?
Si5 O019 Cu04 131.0(3) . . ?
Si8 O01A Si10 134.2(3) . . ?
Cs00 O01B Cs2 91.67(17) 1_545 . ?
C037 O01B Cs00 137.9(8) . 1_545 ?
C037 O01B Cs2 110.5(8) . . ?
Cs2 O01C Cs00 92.24(18) 1_565 . ?
C02G O01C Cs00 107.4(5) . . ?
C02G O01C Cs2 159.8(6) . 1_565 ?
S0K O01E Cs1 140.4(4) . 1_655 ?
S0K O01E Na1A 117.2(4) . . ?
S0K O01E Na1B 131.7(4) . . ?
Na1A O01E Cs1 101.3(3) . 1_655 ?
Na1A O01E Na1B 15.71(16) . . ?
Na1B O01E Cs1 87.7(2) . 1_655 ?
Cs2 O01F H01A 124.1 . . ?
Cs2 O01F H01B 125.0 . . ?
H01A O01F H01B 110.8 . . ?
C02G N01G C02J 121.2(9) . . ?
C02G N01G C02U 120.0(9) . . ?
C02U N01G C02J 118.0(9) . . ?
C01X C01H Si3 120.0(6) . . ?
C02D C01H Si3 123.6(7) . . ?
C02D C01H C01X 116.4(8) . . ?
C037 N01I C040 124.6(12) . . ?
C037 N01I C044 121.4(14) . . ?
C044 N01I C040 111.6(11) . . ?
C021 C01J Si6 123.4(7) . . ?
C021 C01J C02T 116.6(8) . . ?
C02T C01J Si6 120.0(7) . . ?
C01U C01K H01K 119.0 . . ?
C02A C01K H01K 119.0 . . ?
C02A C01K C01U 121.9(9) . . ?
C039 C01L Si00 119.7(4) . . ?
C039 C01L C041 120.0 . . ?
C041 C01L Si00 120.3(4) . . ?
C01L C039 H039 120.0 . . ?
C03N C039 C01L 120.0 . . ?
C03N C039 H039 120.0 . . ?
C039 C03N H03N 120.0 . . ?
C039 C03N C02F 120.0 . . ?
C02F C03N H03N 120.0 . . ?
C03N C02F H02F 120.0 . . ?
C03S C02F C03N 120.0 . . ?
C03S C02F H02F 120.0 . . ?
C02F C03S H03S 120.0 . . ?
C041 C03S C02F 120.0 . . ?
C041 C03S H03S 120.0 . . ?
C01L C041 H041 120.0 . . ?
C03S C041 C01L 120.0 . . ?
C03S C041 H041 120.0 . . ?
C11 C01M Si8 120.8(5) . . ?
C11 C01M C2AA 120.0 . . ?
C2AA C01M Si8 118.8(5) . . ?
C04A C01M Si8 111.2(9) . . ?
C036 C01M Si8 123.3(11) . . ?
C036 C01M C04A 118.7(13) . . ?
C01M C11 H11 120.0 . . ?
C2 C11 C01M 120.0 . . ?
C2 C11 H11 120.0 . . ?
C11 C2 H2 120.0 . . ?
C11 C2 C8 120.0 . . ?
C8 C2 H2 120.0 . . ?
C2 C8 H8 120.0 . . ?
C9 C8 C2 120.0 . . ?
C9 C8 H8 120.0 . . ?
C8 C9 H9 120.0 . . ?
C2AA C9 C8 120.0 . . ?
C2AA C9 H9 120.0 . . ?
C01M C2AA H2AA 120.0 . . ?
C9 C2AA C01M 120.0 . . ?
C9 C2AA H2AA 120.0 . . ?
C01M C04A H04A 121.9 . . ?
C1 C04A C01M 116.1(16) . . ?
C1 C04A H04A 121.9 . . ?
C01M C036 H036 119.5 . . ?
C01M C036 C17 121(2) . . ?
C17 C036 H036 119.5 . . ?
C01Z C01N Si5 125.1(7) . . ?
C01Z C01N C028 116.3(8) . . ?
C028 C01N Si5 118.6(7) . . ?
C02H C01O Si4 123.4(8) . . ?
C038 C01O Si4 121.1(7) . . ?
C038 C01O C02H 115.4(9) . . ?
C020 C01P Si2 122.4(7) . . ?
C02Z C01P Si2 121.8(7) . . ?
C02Z C01P C020 115.8(9) . . ?
C01W C01R Si1 121.8(6) . . ?
C01W C01R C027 116.4(8) . . ?
C027 C01R Si1 121.7(7) . . ?
C035 N01S C03L 121.6(11) . . ?
C035 N01S C04B 122.0(12) . . ?
C04B N01S C03L 116.4(12) . . ?
Na1A O01T Cs1 97.3(4) . 1_655 ?
C04D O01T Cs1 141.1(11) . 1_655 ?
C04D O01T Na1A 115.9(11) . . ?
C04D O01T Na1B 92.9(11) . . ?
Na1B O01T Cs1 118.5(5) . 1_655 ?
Na1B O01T Na1A 23.0(3) . . ?
C01K C01U Si10 120.9(7) . . ?
C02N C01U Si10 122.1(7) . . ?
C02N C01U C01K 117.0(9) . . ?
C023 C01V H01V 119.4 . . ?
C02B C01V H01V 119.4 . . ?
C02B C01V C023 121.3(11) . . ?
C01R C01W H01W 119.1 . . ?
C02K C01W C01R 121.8(9) . . ?
C02K C01W H01W 119.1 . . ?
C01H C01X H01X 119.1 . . ?
C02E C01X C01H 121.7(9) . . ?
C02E C01X H01X 119.1 . . ?
C029 C01Y Si7 121.6(8) . . ?
C029 C01Y C02M 116.3(9) . . ?
C02M C01Y Si7 122.1(8) . . ?
C01N C01Z H01Z 119.1 . . ?
C01N C01Z C02P 121.7(10) . . ?
C02P C01Z H01Z 119.1 . . ?
C01P C020 H020 118.5 . . ?
C024 C020 C01P 123.0(10) . . ?
C024 C020 H020 118.5 . . ?
C01J C021 H021 119.6 . . ?
C01J C021 C02W 120.8(10) . . ?
C02W C021 H021 119.6 . . ?
C03F C022 Si9 117.9(6) . . ?
C03F C022 C03K 120.0 . . ?
C03K C022 Si9 122.1(6) . . ?
C022 C03F H03F 120.0 . . ?
C03V C03F C022 120.0 . . ?
C03V C03F H03F 120.0 . . ?
C03F C03V H03V 120.0 . . ?
C03F C03V C048 120.0 . . ?
C048 C03V H03V 120.0 . . ?
C03V C048 H048 120.0 . . ?
C03H C048 C03V 120.0 . . ?
C03H C048 H048 120.0 . . ?
C048 C03H H03H 120.0 . . ?
C048 C03H C03K 120.0 . . ?
C03K C03H H03H 120.0 . . ?
C022 C03K H03K 120.0 . . ?
C03H C03K C022 120.0 . . ?
C03H C03K H03K 120.0 . . ?
C01V C023 Si11 121.4(8) . . ?
C03I C023 Si11 122.3(9) . . ?
C03I C023 C01V 116.1(10) . . ?
C020 C024 H024 120.1 . . ?
C02Y C024 C020 119.8(11) . . ?
C02Y C024 H024 120.1 . . ?
C03W N025 C03P 123.8(15) . . ?
C03W N025 C04F 125.8(17) . . ?
C04F N025 C03P 110.0(16) . . ?
Cs00 O026 Cs2 92.1(3) 1_545 . ?
C03W O026 Cs00 146.0(8) . 1_545 ?
C03W O026 Cs2 121.2(8) . . ?
C01R C027 H027 119.2 . . ?
C033 C027 C01R 121.7(9) . . ?
C033 C027 H027 119.2 . . ?
C01N C028 H028 118.7 . . ?
C034 C028 C01N 122.6(10) . . ?
C034 C028 H028 118.7 . . ?
C01Y C029 H029 119.0 . . ?
C02Q C029 C01Y 122.0(11) . . ?
C02Q C029 H029 119.0 . . ?
C01K C02A H02A 120.3 . . ?
C01K C02A C03D 119.4(10) . . ?
C03D C02A H02A 120.3 . . ?
C01V C02B H02B 119.9 . . ?
C03A C02B C01V 120.1(11) . . ?
C03A C02B H02B 119.9 . . ?
C045 N02C C03Y 117.9(15) . . ?
C16 N02C C03Y 109.7(14) . . ?
C16 N02C C045 128.9(15) . . ?
C01H C02D H02D 119.1 . . ?
C03C C02D C01H 121.8(10) . . ?
C03C C02D H02D 119.1 . . ?
C01X C02E H02E 120.1 . . ?
C02V C02E C01X 119.8(10) . . ?
C02V C02E H02E 120.1 . . ?
O01C C02G N01G 129.3(9) . . ?
O01C C02G H02G 115.3 . . ?
N01G C02G H02G 115.3 . . ?
C01O C02H H02H 119.0 . . ?
C01O C02H C032 122.0(13) . . ?
C032 C02H H02H 119.0 . . ?
C02P C02I H02I 119.7 . . ?
C02P C02I C034 120.6(10) . . ?
C034 C02I H02I 119.7 . . ?
N01G C02J H02C 109.5 . . ?
N01G C02J H02J 109.5 . . ?
N01G C02J H02K 109.5 . . ?
H02C C02J H02J 109.5 . . ?
H02C C02J H02K 109.5 . . ?
H02J C02J H02K 109.5 . . ?
C01W C02K H02L 120.1 . . ?
C01W C02K C02S 119.7(10) . . ?
C02S C02K H02L 120.1 . . ?
C02Q C02L H02M 119.5 . . ?
C02X C02L H02M 119.5 . . ?
C02X C02L C02Q 121.0(11) . . ?
C01Y C02M H02N 118.9 . . ?
C02X C02M C01Y 122.1(12) . . ?
C02X C02M H02N 118.9 . . ?
C01U C02N H02O 118.6 . . ?
C01U C02N C03E 122.8(11) . . ?
C03E C02N H02O 118.6 . . ?
C045 O02O Cs1 90.4(12) . . ?
C01Z C02P H02P 120.0 . . ?
C02I C02P C01Z 120.0(11) . . ?
C02I C02P H02P 120.0 . . ?
C029 C02Q H02Q 120.5 . . ?
C02L C02Q C029 119.0(12) . . ?
C02L C02Q H02Q 120.5 . . ?
C02T C02R H02R 120.5 . . ?
C031 C02R H02R 120.5 . . ?
C031 C02R C02T 118.9(10) . . ?
C02K C02S H02S 120.1 . . ?
C033 C02S C02K 119.9(10) . . ?
C033 C02S H02S 120.1 . . ?
C01J C02T H02T 118.6 . . ?
C02R C02T C01J 122.9(10) . . ?
C02R C02T H02T 118.6 . . ?
N01G C02U H02U 109.5 . . ?
N01G C02U H02V 109.5 . . ?
N01G C02U H02W 109.5 . . ?
H02U C02U H02V 109.5 . . ?
H02U C02U H02W 109.5 . . ?
H02V C02U H02W 109.5 . . ?
C02E C02V H02X 120.3 . . ?
C03C C02V C02E 119.4(9) . . ?
C03C C02V H02X 120.3 . . ?
C021 C02W H02Y 119.6 . . ?
C031 C02W C021 120.8(11) . . ?
C031 C02W H02Y 119.6 . . ?
C02L C02X C02M 119.5(13) . . ?
C02L C02X H02Z 120.3 . . ?
C02M C02X H02Z 120.3 . . ?
C024 C02Y H02 120.0 . . ?
C024 C02Y C03U 120.0(11) . . ?
C03U C02Y H02 120.0 . . ?
C01P C02Z H0AA 119.0 . . ?
C01P C02Z C03U 121.9(12) . . ?
C03U C02Z H0AA 119.0 . . ?
C02R C031 H031 120.4 . . ?
C02W C031 C02R 119.3(10) . . ?
C02W C031 H031 120.4 . . ?
C02H C032 H032 119.6 . . ?
C03J C032 C02H 120.8(13) . . ?
C03J C032 H032 119.6 . . ?
C027 C033 H033 119.7 . . ?
C02S C033 C027 120.5(10) . . ?
C02S C033 H033 119.7 . . ?
C028 C034 C02I 118.6(11) . . ?
C028 C034 H034 120.7 . . ?
C02I C034 H034 120.7 . . ?
O01D C035 N01S 128.6(13) . . ?
O01D C035 H035 115.7 . . ?
N01S C035 H035 115.7 . . ?
O01B C037 H037 113.5 . . ?
N01I C037 O01B 133.1(14) . . ?
N01I C037 H037 113.5 . . ?
C01O C038 H038 119.3 . . ?
C01O C038 C03G 121.4(12) . . ?
C03G C038 H038 119.3 . . ?
C02B C03A H03A 119.6 . . ?
C02B C03A C03R 120.9(13) . . ?
C03R C03A H03A 119.6 . . ?
C047 N03B C04C 130(2) . . ?
C047 N03B C04D 116.3(18) . . ?
C04C N03B C04D 112.8(19) . . ?
C02D C03C H03C 119.6 . . ?
C02V C03C C02D 120.8(11) . . ?
C02V C03C H03C 119.6 . . ?
C02A C03D H03D 119.8 . . ?
C02A C03D C03E 120.4(11) . . ?
C03E C03D H03D 119.8 . . ?
C02N C03E C03D 118.5(13) . . ?
C02N C03E H03E 120.8 . . ?
C03D C03E H03E 120.8 . . ?
C038 C03G H03G 120.4 . . ?
C03J C03G C038 119.1(14) . . ?
C03J C03G H03G 120.4 . . ?
C023 C03I H03I 119.2 . . ?
C023 C03I C03R 121.6(15) . . ?
C03R C03I H03I 119.2 . . ?
C032 C03J C03G 121.2(12) . . ?
C032 C03J H03J 119.4 . . ?
C03G C03J H03J 119.4 . . ?
N01S C03L H03 109.5 . . ?
N01S C03L H 109.5 . . ?
N01S C03L HA 109.5 . . ?
H03 C03L H 109.5 . . ?
H03 C03L HA 109.5 . . ?
H C03L HA 109.5 . . ?
S0K C03O H03B 109.5 . . ?
S0K C03O H03L 109.5 . . ?
S0K C03O H03M 109.5 . . ?
H03B C03O H03L 109.5 . . ?
H03B C03O H03M 109.5 . . ?
H03L C03O H03M 109.5 . . ?
N025 C03P H03O 109.5 . . ?
N025 C03P H03P 109.5 . . ?
N025 C03P H03Q 109.5 . . ?
H03O C03P H03P 109.5 . . ?
H03O C03P H03Q 109.5 . . ?
H03P C03P H03Q 109.5 . . ?
S0K C03Q H03R 109.5 . . ?
S0K C03Q H03T 109.5 . . ?
S0K C03Q H03U 109.5 . . ?
H03R C03Q H03T 109.5 . . ?
H03R C03Q H03U 109.5 . . ?
H03T C03Q H03U 109.5 . . ?
C03A C03R C03I 119.9(17) . . ?
C03A C03R H03W 120.0 . . ?
C03I C03R H03W 120.0 . . ?
C02Y C03U C02Z 119.2(13) . . ?
C02Y C03U H03X 120.4 . . ?
C02Z C03U H03X 120.4 . . ?
N025 C03W H03Y 118.7 . . ?
O026 C03W N025 122.5(18) . . ?
O026 C03W H03Y 118.7 . . ?
N02C C03Y H03Z 109.5 . . ?
N02C C03Y HB 109.5 . . ?
N02C C03Y HC 109.5 . . ?
H03Z C03Y HB 109.5 . . ?
H03Z C03Y HC 109.5 . . ?
HB C03Y HC 109.5 . . ?
N01I C040 H04B 109.5 . . ?
N01I C040 H04C 109.5 . . ?
N01I C040 H04D 109.5 . . ?
H04B C040 H04C 109.5 . . ?
H04B C040 H04D 109.5 . . ?
H04C C040 H04D 109.5 . . ?
N01I C044 H04E 109.5 . . ?
N01I C044 H04F 109.5 . . ?
N01I C044 H04G 109.5 . . ?
H04E C044 H04F 109.5 . . ?
H04E C044 H04G 109.5 . . ?
H04F C044 H04G 109.5 . . ?
N02C C045 H045 127.0 . . ?
O02O C045 N02C 106.0(16) . . ?
O02O C045 H045 127.0 . . ?
N03B C047 H04H 109.5 . . ?
N03B C047 H04I 109.5 . . ?
N03B C047 H04J 109.5 . . ?
H04H C047 H04I 109.5 . . ?
H04H C047 H04J 109.5 . . ?
H04I C047 H04J 109.5 . . ?
N01S C04B H04R 109.5 . . ?
N01S C04B H04S 109.5 . . ?
N01S C04B H04T 109.5 . . ?
H04R C04B H04S 109.5 . . ?
H04R C04B H04T 109.5 . . ?
H04S C04B H04T 109.5 . . ?
N03B C04C H04K 109.5 . . ?
N03B C04C H04L 109.5 . . ?
N03B C04C H04M 109.5 . . ?
H04K C04C H04L 109.5 . . ?
H04K C04C H04M 109.5 . . ?
H04L C04C H04M 109.5 . . ?
O01T C04D N03B 116.4(19) . . ?
O01T C04D H04N 121.8 . . ?
N03B C04D H04N 121.8 . . ?
N025 C04F H04O 109.5 . . ?
N025 C04F H04P 109.5 . . ?
N025 C04F H04Q 109.5 . . ?
H04O C04F H04P 109.5 . . ?
H04O C04F H04Q 109.5 . . ?
H04P C04F H04Q 109.5 . . ?
Cu07 Na1B Cs1 139.08(14) . 1_655 ?
Si11 Na1B Cs1 131.58(14) . 1_655 ?
Si11 Na1B Cu07 54.92(8) . . ?
Na1A Na1B Cs1 80.8(4) . 1_655 ?
Na1A Na1B Cu07 59.0(3) . . ?
Na1A Na1B Si11 82.4(4) . . ?
Na1A Na1B O0W 47.5(4) . . ?
Na1A Na1B O15 65.0(4) . . ?
Na1A Na1B O01E 36.8(4) . . ?
Na1A Na1B O01T 120.1(6) . . ?
O0W Na1B Cs1 113.21(17) . 1_655 ?
O0W Na1B Cu07 32.58(11) . . ?
O0W Na1B Si11 86.25(16) . . ?
O0W Na1B O01E 81.9(2) . . ?
O15 Na1B Cs1 136.6(2) . 1_655 ?
O15 Na1B Cu07 31.50(13) . . ?
O15 Na1B Si11 24.61(13) . . ?
O15 Na1B O0W 61.72(19) . . ?
O15 Na1B O01E 91.1(2) . . ?
O01E Na1B Cs1 47.20(15) . 1_655 ?
O01E Na1B Cu07 95.00(19) . . ?
O01E Na1B Si11 97.3(2) . . ?
O01T Na1B Cs1 42.4(4) . 1_655 ?
O01T Na1B Cu07 159.1(5) . . ?
O01T Na1B Si11 144.6(5) . . ?
O01T Na1B O0W 129.1(5) . . ?
O01T Na1B O15 169.1(5) . . ?
O01T Na1B O01E 89.5(4) . . ?
N02C C16 H16A 109.5 . . ?
N02C C16 H16B 109.5 . . ?
N02C C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C0AA N1 C15 119.5(17) . . ?
C1AA N1 C0AA 126.8(17) . . ?
C1AA N1 C15 113.3(18) . . ?
N1 C0AA H0AB 109.5 . . ?
N1 C0AA H0AC 109.5 . . ?
N1 C0AA H0AD 109.5 . . ?
H0AB C0AA H0AC 109.5 . . ?
H0AB C0AA H0AD 109.5 . . ?
H0AC C0AA H0AD 109.5 . . ?
O6 C0AA N1 132(2) . . ?
N1 C1AA H1AA 109.5 . . ?
N1 C1AA H1AB 109.5 . . ?
N1 C1AA H1AC 109.5 . . ?
N1 C1AA H1AD 115.9 . . ?
O4 C1AA N1 128(3) . . ?
O4 C1AA H1AD 115.9 . . ?
H1AA C1AA N1 109.5 . . ?
H1AA C1AA H1AA 0.0 . . ?
H1AA C1AA H1AB 109.5 . . ?
H1AA C1AA H1AB 109.5 . . ?
H1AA C1AA H1AB 109.5 . . ?
H1AA C1AA H1AC 109.5 . . ?
H1AA C1AA H1AC 109.5 . . ?
H1AA C1AA H1AC 109.5 . . ?
H1AB C1AA N1 109.5 . . ?
H1AB C1AA H1AA 109.5 . . ?
H1AB C1AA H1AB 0.0 . . ?
H1AB C1AA H1AC 109.5 . . ?
H1AB C1AA H1AC 109.5 . . ?
H1AB C1AA H1AC 109.5 . . ?
H1AC C1AA N1 109.5 . . ?
H1AC C1AA H1AA 109.5 . . ?
H1AC C1AA H1AB 109.5 . . ?
H1AC C1AA H1AC 0.0 . . ?
N1 C15 H15A 109.5 . . ?
N1 C15 H15B 109.5 . . ?
N1 C15 H15C 109.5 . . ?
H15A C15 H15B 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C04A C1 H1 120.2 . . ?
C3 C1 C04A 119.6(19) . . ?
C3 C1 H1 120.2 . . ?
C1 C3 H3 119.4 . . ?
C1 C3 C17 121(2) . . ?
C17 C3 H3 119.4 . . ?
C036 C17 H17 120.8 . . ?
C3 C17 C036 118(2) . . ?
C3 C17 H17 120.8 . . ?

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
Cs00 Cu05 O00X Si8 -139.4(6) . . . . ?
Cs00 Si1 O0P Cu06 114.1(3) . . . . ?
Cs00 Si1 O0P Cu07 -109.3(3) . . . . ?
Cs00 Si1 O00T Si4 -136.8(4) . . . . ?
Cs00 Si1 O010 Si10 136.2(5) . . . . ?
Cs00 Si1 C01R C01W 128.1(6) . . . . ?
Cs00 Si1 C01R C027 -53.5(11) . . . . ?
Cs00 Si3 O00R Cs1 -102.8(4) . . . . ?
Cs00 Si3 O00R Si00 30.7(6) . . . . ?
Cs00 Si3 O00V Cu05 -134.6(5) . . . . ?
Cs00 Si3 O012 Si4 79.8(4) . . . . ?
Cs00 Si3 C01H C01X 149.5(7) . . . . ?
Cs00 Si3 C01H C02D -30.9(9) . . . . ?
Cs00 Si8 O00X Cu05 136.2(6) . . . . ?
Cs00 Si8 O011 Si2 -19.4(8) . . . . ?
Cs00 Si8 O01A Si10 -80.6(5) . . . . ?
Cs00 Si10 O0W Cu07 12.9(6) . . . . ?
Cs00 Si10 O0W Na1A -148.7(3) . . . . ?
Cs00 Si10 O0W Na1B -125.6(2) . . . . ?
Cs00 Si10 O010 Si1 -129.9(5) . . . . ?
Cs00 Si10 O01A Si8 74.5(5) . . . . ?
Cs00 Si10 C01U C01K 116.8(7) . . . . ?
Cs00 Si10 C01U C02N -62.5(11) . . . . ?
Cs00 O01B C037 N01I 55(3) 1_545 . . . ?
Cs00 O01C C02G N01G 157.8(12) . . . . ?
Cs00 O026 C03W N025 -112(2) 1_545 . . . ?
Cs1 Si00 O0M Cu04 -105.7(3) . . . . ?
Cs1 Si00 O0M Cu05 110.5(3) . . . . ?
Cs1 Si00 O00Q Si5 140.2(4) . . . . ?
Cs1 Si00 O00R Si3 -141.6(4) . . . . ?
Cs1 Si00 C01L C039 81.1(7) . . . . ?
Cs1 Si00 C01L C041 -96.7(6) . . . . ?
Cs1 Si4 O00S Cu06 -138.8(5) . . . . ?
Cs1 Si4 O00T Cs00 -99.4(4) . . . . ?
Cs1 Si4 O00T Si1 29.3(7) . . . . ?
Cs1 Si4 O012 Si3 79.0(4) . . . . ?
Cs1 Si4 C01O C02H 169.9(8) . . . . ?
Cs1 Si4 C01O C038 -13.5(9) . . . . ?
Cs1 Si5 O00Q Si00 -133.8(5) . . . . ?
Cs1 Si5 O017 Si6 73.9(5) . . . . ?
Cs1 Si5 O019 Cs2 -118.27(19) . . . . ?
Cs1 Si5 O019 Cu04 6.8(6) . . . . ?
Cs1 Si5 C01N C01Z -164.3(8) . . . . ?
Cs1 Si5 C01N C028 15.5(9) . . . . ?
Cs1 Si6 O00Y Cs2 104.1(4) . . . . ?
Cs1 Si6 O00Y Si7 -30.6(8) . . . . ?
Cs1 Si6 O016 Cu06 134.3(6) . . . . ?
Cs1 Si6 O017 Si5 -79.3(5) . . . . ?
Cs1 Si6 C01J C021 38.2(9) . . . . ?
Cs1 Si6 C01J C02T -142.4(7) . . . . ?
Cs1 Na1A Na1B Cu07 172.2(2) 1_655 . . . ?
Cs1 Na1A Na1B Si11 -134.43(10) 1_655 . . . ?
Cs1 Na1A Na1B O0W 133.7(3) 1_655 . . . ?
Cs1 Na1A Na1B O15 -152.6(2) 1_655 . . . ?
Cs1 Na1A Na1B O01E -21.3(5) 1_655 . . . ?
Cs1 Na1A Na1B O01T 16.5(7) 1_655 . . . ?
Cs1 O01T C04D N03B 82(3) 1_655 . . . ?
Cs1 O01T Na1B Cu07 -105.9(12) 1_655 . . . ?
Cs1 O01T Na1B Si11 99.1(7) 1_655 . . . ?
Cs1 O01T Na1B Na1A -24.5(9) 1_655 . . . ?
Cs1 O01T Na1B O0W -82.1(7) 1_655 . . . ?
Cs1 O01T Na1B O15 91(3) 1_655 . . . ?
Cs1 O01T Na1B O01E -3.0(5) 1_655 . . . ?
Cs1 O02O C045 N02C 144.0(16) . . . . ?
Cs2 Cu04 O00U Si9 147.6(6) . . . . ?
Cs2 Si5 O00Q Cs1 95.2(4) . . . . ?
Cs2 Si5 O00Q Si00 -38.6(7) . . . . ?
Cs2 Si5 O017 Si6 -82.8(5) . . . . ?
Cs2 Si5 O019 Cu04 125.1(5) . . . . ?
Cs2 Si5 C01N C01Z 49.8(9) . . . . ?
Cs2 Si5 C01N C028 -130.3(8) . . . . ?
Cs2 Si6 O00Y Si7 -134.7(5) . . . . ?
Cs2 Si6 O016 Cs1 -121.85(19) . . . . ?
Cs2 Si6 O016 Cu06 12.5(6) . . . . ?
Cs2 Si6 O017 Si5 78.9(5) . . . . ?
Cs2 Si6 C01J C021 -172.0(8) . . . . ?
Cs2 Si6 C01J C02T 7.4(8) . . . . ?
Cs2 Si7 O0O Cu06 -110.7(3) . . . . ?
Cs2 Si7 O0O Cu07 111.2(3) . . . . ?
Cs2 Si7 O00Y Si6 140.2(5) . . . . ?
Cs2 Si7 O014 Si11 -137.6(5) . . . . ?
Cs2 Si7 C01Y C029 -126.8(7) . . . . ?
Cs2 Si7 C01Y C02M 51.7(10) . . . . ?
Cs2 Si9 O00U Cu04 -145.3(6) . . . . ?
Cs2 Si9 O00Z Si2 29.5(8) . . . . ?
Cs2 Si9 O018 Si11 81.5(4) . . . . ?
Cs2 O01B C037 N01I 172.5(16) . . . . ?
Cs2 O01C C02G N01G -8(4) 1_565 . . . ?
Cs2 O026 C03W N025 79.9(17) . . . . ?
Cu04 Cu05 O00X Cs00 164.18(7) . . . . ?
Cu04 Cu05 O00X Si8 24.8(6) . . . . ?
Cu05 Cu04 O00U Cs2 -164.25(7) . . . . ?
Cu05 Cu04 O00U Si9 -16.7(6) . . . . ?
Cu07 Na1A Na1B Cs1 -172.2(2) . . . 1_655 ?
Cu07 Na1A Na1B Si11 53.38(18) . . . . ?
Cu07 Na1A Na1B O0W -38.5(2) . . . . ?
Cu07 Na1A Na1B O15 35.18(17) . . . . ?
Cu07 Na1A Na1B O01E 166.5(6) . . . . ?
Cu07 Na1A Na1B O01T -155.7(6) . . . . ?
Si00 C01L C039 C03N -177.8(8) . . . . ?
Si00 C01L C041 C03S 177.8(8) . . . . ?
Si1 C01R C01W C02K 178.8(9) . . . . ?
Si1 C01R C027 C033 -179.0(11) . . . . ?
Si2 C01P C020 C024 -177.0(9) . . . . ?
Si2 C01P C02Z C03U 177.7(11) . . . . ?
Si3 C01H C01X C02E 176.9(8) . . . . ?
Si3 C01H C02D C03C -178.5(11) . . . . ?
Si4 C01O C02H C032 175.2(10) . . . . ?
Si4 C01O C038 C03G -177.3(10) . . . . ?
Si5 C01N C01Z C02P -178.4(9) . . . . ?
Si5 C01N C028 C034 -179.1(10) . . . . ?
Si6 C01J C021 C02W 174.2(9) . . . . ?
Si6 C01J C02T C02R -173.1(9) . . . . ?
Si7 C01Y C029 C02Q 178.6(8) . . . . ?
Si7 C01Y C02M C02X -178.7(9) . . . . ?
Si8 C01M C11 C2 -172.4(7) . . . . ?
Si8 C01M C2AA C9 172.5(7) . . . . ?
Si8 C01M C04A C1 -177.0(13) . . . . ?
Si8 C01M C036 C17 174.2(15) . . . . ?
Si9 C022 C03F C03V -179.9(7) . . . . ?
Si9 C022 C03K C03H 179.9(7) . . . . ?
Si10 Na1A Na1B Cs1 -111.1(2) . . . 1_655 ?
Si10 Na1A Na1B Cu07 61.09(19) . . . . ?
Si10 Na1A Na1B Si11 114.5(2) . . . . ?
Si10 Na1A Na1B O0W 22.61(18) . . . . ?
Si10 Na1A Na1B O15 96.3(3) . . . . ?
Si10 Na1A Na1B O01E -132.4(6) . . . . ?
Si10 Na1A Na1B O01T -94.6(7) . . . . ?
Si10 C01U C02N C03E 179.3(12) . . . . ?
Si11 Na1A Na1B Cs1 134.43(10) . . . 1_655 ?
Si11 Na1A Na1B Cu07 -53.38(18) . . . . ?
Si11 Na1A Na1B O0W -91.9(3) . . . . ?
Si11 Na1A Na1B O15 -18.20(17) . . . . ?
Si11 Na1A Na1B O01E 113.1(5) . . . . ?
Si11 Na1A Na1B O01T 150.9(7) . . . . ?
Si11 C023 C03I C03R 177.5(13) . . . . ?
S0K Na1A Na1B Cs1 38.2(7) . . . 1_655 ?
S0K Na1A Na1B Cu07 -149.6(9) . . . . ?
S0K Na1A Na1B Si11 -96.2(8) . . . . ?
S0K Na1A Na1B O0W 171.9(10) . . . . ?
S0K Na1A Na1B O15 -114.4(8) . . . . ?
S0K Na1A Na1B O01E 16.9(5) . . . . ?
S0K Na1A Na1B O01T 54.7(11) . . . . ?
Na1A Si10 O0W Cu07 161.6(7) . . . . ?
Na1A Si10 O0W Na1B 23.1(2) . . . . ?
Na1A Si10 O010 Cs00 137.5(2) . . . . ?
Na1A Si10 O010 Si1 7.6(6) . . . . ?
Na1A Si10 O01A Si8 -80.4(5) . . . . ?
Na1A Si10 C01U C01K -54.1(8) . . . . ?
Na1A Si10 C01U C02N 126.6(10) . . . . ?
Na1A Si11 O014 Cs2 -137.8(2) . . . . ?
Na1A Si11 O014 Si7 -8.8(7) . . . . ?
Na1A Si11 O15 Cu07 -171.4(9) . . . . ?
Na1A Si11 O15 Na1B -22.8(3) . . . . ?
Na1A Si11 O018 Si9 78.6(4) . . . . ?
Na1A Si11 C023 C01V 43.1(8) . . . . ?
Na1A Si11 C023 C03I -132.6(10) . . . . ?
Na1A S0K O01E Cs1 -165.2(11) . . . 1_655 ?
Na1A S0K O01E Na1B 7.2(2) . . . . ?
Na1A O01T C04D N03B -132.5(13) . . . . ?
Na1A O01T Na1B Cs1 24.5(9) . . . 1_655 ?
Na1A O01T Na1B Cu07 -81.4(12) . . . . ?
Na1A O01T Na1B Si11 123.6(11) . . . . ?
Na1A O01T Na1B O0W -57.6(5) . . . . ?
Na1A O01T Na1B O15 115(3) . . . . ?
Na1A O01T Na1B O01E 21.6(5) . . . . ?
O0M Cu05 O00X Cs00 -160.8(12) . . . . ?
O0M Cu05 O00X Si8 59.9(15) . . . . ?
O0M Si00 O00Q Cs1 -98.9(2) . . . . ?
O0M Si00 O00Q Si5 41.3(5) . . . . ?
O0M Si00 O00R Cs1 99.6(2) . . . . ?
O0M Si00 O00R Si3 -42.0(4) . . . . ?
O0M Si00 C01L C039 -97.9(6) . . . . ?
O0M Si00 C01L C041 84.3(6) . . . . ?
O0N Cu04 O00U Cs2 -155.7(2) . . . . ?
O0N Cu04 O00U Si9 -8.1(5) . . . . ?
O0N Cu05 O00X Cs00 153.5(2) . . . . ?
O0N Cu05 O00X Si8 14.1(5) . . . . ?
O0N Si2 O00Z Si9 -43.4(5) . . . . ?
O0N Si2 O011 Si8 36.1(5) . . . . ?
O0N Si2 C01P C020 179.3(7) . . . . ?
O0N Si2 C01P C02Z -1.3(11) . . . . ?
O0O Si7 O00Y Cs2 -98.7(3) . . . . ?
O0O Si7 O00Y Si6 41.6(5) . . . . ?
O0O Si7 O014 Cs2 99.5(3) . . . . ?
O0O Si7 O014 Si11 -38.1(5) . . . . ?
O0O Si7 C01Y C029 56.7(8) . . . . ?
O0O Si7 C01Y C02M -124.7(8) . . . . ?
O0P Si1 O00T Cs00 96.1(2) . . . . ?
O0P Si1 O00T Si4 -40.6(4) . . . . ?
O0P Si1 O010 Cs00 -95.5(2) . . . . ?
O0P Si1 O010 Si10 40.7(5) . . . . ?
O0P Si1 C01R C01W -51.4(8) . . . . ?
O0P Si1 C01R C027 127.0(8) . . . . ?
O00Q Si00 O0M Cu04 -48.4(4) . . . . ?
O00Q Si00 O0M Cu05 167.9(3) . . . . ?
O00Q Si00 O00R Cs1 -19.0(3) . . . . ?
O00Q Si00 O00R Si3 -160.7(3) . . . . ?
O00Q Si00 C01L C039 24.5(7) . . . . ?
O00Q Si00 C01L C041 -153.3(5) . . . . ?
O00Q Si5 O017 Si6 69.5(5) . . . . ?
O00Q Si5 O019 Cs2 -160.2(2) . . . . ?
O00Q Si5 O019 Cu04 -35.1(5) . . . . ?
O00Q Si5 C01N C01Z -121.0(9) . . . . ?
O00Q Si5 C01N C028 58.8(8) . . . . ?
O00R Si00 O0M Cu04 -165.4(3) . . . . ?
O00R Si00 O0M Cu05 50.9(4) . . . . ?
O00R Si00 O00Q Cs1 19.6(3) . . . . ?
O00R Si00 O00Q Si5 159.8(3) . . . . ?
O00R Si00 C01L C039 140.4(5) . . . . ?
O00R Si00 C01L C041 -37.4(7) . . . . ?
O00R Si3 O00V Cs00 163.7(2) . . . . ?
O00R Si3 O00V Cu05 29.0(5) . . . . ?
O00R Si3 O012 Si4 -71.8(5) . . . . ?
O00R Si3 C01H C01X -45.1(8) . . . . ?
O00R Si3 C01H C02D 134.5(9) . . . . ?
O00S Si4 O00T Cs00 -123.7(3) . . . . ?
O00S Si4 O00T Si1 5.1(5) . . . . ?
O00S Si4 O012 Si3 50.5(5) . . . . ?
O00S Si4 C01O C02H -147.5(8) . . . . ?
O00S Si4 C01O C038 29.1(9) . . . . ?
O00T Si1 O0P Cu06 55.0(4) . . . . ?
O00T Si1 O0P Cu07 -168.5(3) . . . . ?
O00T Si1 O010 Cs00 23.0(3) . . . . ?
O00T Si1 O010 Si10 159.1(4) . . . . ?
O00T Si1 C01R C01W -173.0(7) . . . . ?
O00T Si1 C01R C027 5.3(9) . . . . ?
O00T Si4 O00S Cs1 164.0(2) . . . . ?
O00T Si4 O00S Cu06 25.2(5) . . . . ?
O00T Si4 O012 Si3 -73.3(5) . . . . ?
O00T Si4 C01O C02H -24.8(9) . . . . ?
O00T Si4 C01O C038 151.9(8) . . . . ?
O00U Si9 O00Z Si2 6.9(5) . . . . ?
O00U Si9 O018 Si11 50.8(5) . . . . ?
O00V Cu05 O00X Cs00 -28.5(2) . . . . ?
O00V Cu05 O00X Si8 -167.9(5) . . . . ?
O00V Si3 O00R Cs1 -127.0(3) . . . . ?
O00V Si3 O00R Si00 6.5(4) . . . . ?
O00V Si3 O012 Si4 51.0(5) . . . . ?
O00V Si3 C01H C01X -167.8(7) . . . . ?
O00V Si3 C01H C02D 11.8(10) . . . . ?
O0W Si10 O010 Cs00 126.5(3) . . . . ?
O0W Si10 O010 Si1 -3.4(5) . . . . ?
O0W Si10 O01A Si8 -50.2(6) . . . . ?
O0W Si10 C01U C01K -76.1(9) . . . . ?
O0W Si10 C01U C02N 104.6(11) . . . . ?
O0W Na1A Na1B Cs1 -133.7(3) . . . 1_655 ?
O0W Na1A Na1B Cu07 38.5(2) . . . . ?
O0W Na1A Na1B Si11 91.9(3) . . . . ?
O0W Na1A Na1B O15 73.7(3) . . . . ?
O0W Na1A Na1B O01E -155.0(7) . . . . ?
O0W Na1A Na1B O01T -117.2(7) . . . . ?
O00X Si8 O011 Si2 2.5(5) . . . . ?
O00X Si8 O01A Si10 -50.0(6) . . . . ?
O00Y Si6 O016 Cs1 -164.2(2) . . . . ?
O00Y Si6 O016 Cu06 -29.9(6) . . . . ?
O00Y Si6 O017 Si5 74.5(5) . . . . ?
O00Y Si6 C01J C021 -129.2(8) . . . . ?
O00Y Si6 C01J C02T 50.1(8) . . . . ?
O00Y Si7 O0O Cu06 -54.9(4) . . . . ?
O00Y Si7 O0O Cu07 167.0(3) . . . . ?
O00Y Si7 O014 Cs2 -19.1(3) . . . . ?
O00Y Si7 O014 Si11 -156.7(4) . . . . ?
O00Y Si7 C01Y C029 178.5(7) . . . . ?
O00Y Si7 C01Y C02M -2.9(9) . . . . ?
O00Z Si2 O0N Cu04 58.2(4) . . . . ?
O00Z Si2 O0N Cu05 -174.0(3) . . . . ?
O00Z Si2 O011 Si8 156.9(4) . . . . ?
O00Z Si2 C01P C020 58.3(9) . . . . ?
O00Z Si2 C01P C02Z -122.3(10) . . . . ?
O00Z Si9 O00U Cs2 166.0(2) . . . . ?
O00Z Si9 O00U Cu04 20.7(6) . . . . ?
O00Z Si9 O018 Si11 -72.1(5) . . . . ?
O010 Si1 O0P Cu06 171.6(3) . . . . ?
O010 Si1 O0P Cu07 -51.8(4) . . . . ?
O010 Si1 O00T Cs00 -22.5(3) . . . . ?
O010 Si1 O00T Si4 -159.3(3) . . . . ?
O010 Si1 C01R C01W 71.1(8) . . . . ?
O010 Si1 C01R C027 -110.5(9) . . . . ?
O010 Si10 O0W Cu07 -31.8(5) . . . . ?
O010 Si10 O0W Na1A 166.6(4) . . . . ?
O010 Si10 O0W Na1B -170.4(3) . . . . ?
O010 Si10 O01A Si8 72.4(6) . . . . ?
O010 Si10 C01U C01K 161.8(7) . . . . ?
O010 Si10 C01U C02N -17.5(11) . . . . ?
O011 Si2 O0N Cu04 176.8(3) . . . . ?
O011 Si2 O0N Cu05 -55.4(4) . . . . ?
O011 Si2 O00Z Si9 -164.2(4) . . . . ?
O011 Si2 C01P C020 -58.2(9) . . . . ?
O011 Si2 C01P C02Z 121.2(10) . . . . ?
O011 Si8 O00X Cs00 -166.6(2) . . . . ?
O011 Si8 O00X Cu05 -30.4(6) . . . . ?
O011 Si8 O01A Si10 73.3(6) . . . . ?
O012 Si3 O00R Cs1 -2.7(3) . . . . ?
O012 Si3 O00R Si00 130.8(3) . . . . ?
O012 Si3 O00V Cs00 43.2(3) . . . . ?
O012 Si3 O00V Cu05 -91.4(4) . . . . ?
O012 Si3 C01H C01X 67.9(7) . . . . ?
O012 Si3 C01H C02D -112.5(9) . . . . ?
O012 Si4 O00S Cs1 42.9(3) . . . . ?
O012 Si4 O00S Cu06 -95.9(4) . . . . ?
O012 Si4 O00T Cs00 0.2(3) . . . . ?
O012 Si4 O00T Si1 128.9(4) . . . . ?
O012 Si4 C01O C02H 89.3(9) . . . . ?
O012 Si4 C01O C038 -94.0(9) . . . . ?
O014 Si7 O0O Cu06 -172.0(3) . . . . ?
O014 Si7 O0O Cu07 49.9(4) . . . . ?
O014 Si7 O00Y Cs2 20.4(3) . . . . ?
O014 Si7 O00Y Si6 160.6(4) . . . . ?
O014 Si7 C01Y C029 -65.4(8) . . . . ?
O014 Si7 C01Y C02M 113.2(8) . . . . ?
O014 Si11 O15 Cu07 25.7(6) . . . . ?
O014 Si11 O15 Na1A -162.9(4) . . . . ?
O014 Si11 O15 Na1B 174.3(3) . . . . ?
O014 Si11 O018 Si9 -74.6(5) . . . . ?
O014 Si11 C023 C01V -175.1(7) . . . . ?
O014 Si11 C023 C03I 9.2(11) . . . . ?
O15 Si11 O014 Cs2 -124.5(3) . . . . ?
O15 Si11 O014 Si7 4.5(6) . . . . ?
O15 Si11 O018 Si9 48.2(5) . . . . ?
O15 Si11 C023 C01V 63.5(9) . . . . ?
O15 Si11 C023 C03I -112.3(10) . . . . ?
O15 Na1A Na1B Cs1 152.6(2) . . . 1_655 ?
O15 Na1A Na1B Cu07 -35.18(17) . . . . ?
O15 Na1A Na1B Si11 18.20(17) . . . . ?
O15 Na1A Na1B O0W -73.7(3) . . . . ?
O15 Na1A Na1B O01E 131.3(6) . . . . ?
O15 Na1A Na1B O01T 169.1(6) . . . . ?
O016 Si6 O00Y Cs2 130.9(3) . . . . ?
O016 Si6 O00Y Si7 -3.8(5) . . . . ?
O016 Si6 O017 Si5 -49.1(6) . . . . ?
O016 Si6 C01J C021 -7.0(9) . . . . ?
O016 Si6 C01J C02T 172.3(7) . . . . ?
O017 Si5 O00Q Cs1 6.2(3) . . . . ?
O017 Si5 O00Q Si00 -127.6(4) . . . . ?
O017 Si5 O019 Cs2 -40.4(3) . . . . ?
O017 Si5 O019 Cu04 84.7(5) . . . . ?
O017 Si5 C01N C01Z 125.7(9) . . . . ?
O017 Si5 C01N C028 -54.4(8) . . . . ?
O017 Si6 O00Y Cs2 6.1(3) . . . . ?
O017 Si6 O00Y Si7 -128.6(4) . . . . ?
O017 Si6 O016 Cs1 -43.1(4) . . . . ?
O017 Si6 O016 Cu06 91.2(5) . . . . ?
O017 Si6 C01J C021 117.9(8) . . . . ?
O017 Si6 C01J C02T -62.8(8) . . . . ?
O018 Si9 O00U Cs2 45.2(3) . . . . ?
O018 Si9 O00U Cu04 -100.1(5) . . . . ?
O018 Si9 O00Z Si2 130.5(4) . . . . ?
O018 Si11 O014 Cs2 -0.4(3) . . . . ?
O018 Si11 O014 Si7 128.6(4) . . . . ?
O018 Si11 O15 Cu07 -95.2(5) . . . . ?
O018 Si11 O15 Na1A 76.3(5) . . . . ?
O018 Si11 O15 Na1B 53.5(4) . . . . ?
O018 Si11 C023 C01V -59.8(8) . . . . ?
O018 Si11 C023 C03I 124.4(10) . . . . ?
O019 Cu04 O00U Cs2 31.0(2) . . . . ?
O019 Cu04 O00U Si9 178.6(5) . . . . ?
O019 Si5 O00Q Cs1 129.7(3) . . . . ?
O019 Si5 O00Q Si00 -4.1(5) . . . . ?
O019 Si5 O017 Si6 -52.6(6) . . . . ?
O019 Si5 C01N C01Z 2.2(10) . . . . ?
O019 Si5 C01N C028 -178.0(7) . . . . ?
O01A Si8 O00X Cs00 -44.8(4) . . . . ?
O01A Si8 O00X Cu05 91.3(5) . . . . ?
O01A Si8 O011 Si2 -121.2(4) . . . . ?
O01A Si10 O0W Cu07 89.2(5) . . . . ?
O01A Si10 O0W Na1A -72.4(5) . . . . ?
O01A Si10 O0W Na1B -49.4(4) . . . . ?
O01A Si10 O010 Cs00 2.8(3) . . . . ?
O01A Si10 O010 Si1 -127.0(4) . . . . ?
O01A Si10 C01U C01K 46.6(9) . . . . ?
O01A Si10 C01U C02N -132.7(10) . . . . ?
O01E Na1A Na1B Cs1 21.3(5) . . . 1_655 ?
O01E Na1A Na1B Cu07 -166.5(6) . . . . ?
O01E Na1A Na1B Si11 -113.1(5) . . . . ?
O01E Na1A Na1B O0W 155.0(7) . . . . ?
O01E Na1A Na1B O15 -131.3(6) . . . . ?
O01E Na1A Na1B O01T 37.8(9) . . . . ?
C01H Si3 O00R Cs1 108.8(3) . . . . ?
C01H Si3 O00R Si00 -117.7(4) . . . . ?
C01H Si3 O00V Cs00 -76.1(4) . . . . ?
C01H Si3 O00V Cu05 149.3(4) . . . . ?
C01H Si3 O012 Si4 175.3(5) . . . . ?
C01H C01X C02E C02V 2.0(18) . . . . ?
C01H C02D C03C C02V 1(2) . . . . ?
C01J Si6 O00Y Cs2 -105.5(3) . . . . ?
C01J Si6 O00Y Si7 119.9(4) . . . . ?
C01J Si6 O016 Cs1 77.3(4) . . . . ?
C01J Si6 O016 Cu06 -148.4(4) . . . . ?
C01J Si6 O017 Si5 -174.2(5) . . . . ?
C01J C021 C02W C031 -2(2) . . . . ?
C01K C01U C02N C03E 0(2) . . . . ?
C01K C02A C03D C03E -1(2) . . . . ?
C01L Si00 O0M Cu04 73.6(4) . . . . ?
C01L Si00 O0M Cu05 -70.1(4) . . . . ?
C01L Si00 O00Q Cs1 136.5(4) . . . . ?
C01L Si00 O00Q Si5 -83.4(5) . . . . ?
C01L Si00 O00R Cs1 -136.3(4) . . . . ?
C01L Si00 O00R Si3 82.1(5) . . . . ?
C01L C039 C03N C02F 0.0 . . . . ?
C039 C01L C041 C03S 0.0 . . . . ?
C039 C03N C02F C03S 0.0 . . . . ?
C03N C02F C03S C041 0.0 . . . . ?
C02F C03S C041 C01L 0.0 . . . . ?
C041 C01L C039 C03N 0.0 . . . . ?
C01M Si8 O00X Cs00 74.2(4) . . . . ?
C01M Si8 O00X Cu05 -149.6(5) . . . . ?
C01M Si8 O011 Si2 124.1(4) . . . . ?
C01M Si8 O01A Si10 -171.7(5) . . . . ?
C01M C11 C2 C8 0.0 . . . . ?
C01M C04A C1 C3 12(3) . . . . ?
C01M C036 C17 C3 -14(3) . . . . ?
C11 C01M C2AA C9 0.0 . . . . ?
C11 C01M C04A C1 -55.3(15) . . . . ?
C11 C01M C036 C17 73(2) . . . . ?
C11 C2 C8 C9 0.0 . . . . ?
C2 C8 C9 C2AA 0.0 . . . . ?
C8 C9 C2AA C01M 0.0 . . . . ?
C2AA C01M C11 C2 0.0 . . . . ?
C2AA C01M C04A C1 66.2(15) . . . . ?
C2AA C01M C036 C17 -55(2) . . . . ?
C04A C01M C11 C2 75.1(9) . . . . ?
C04A C01M C2AA C9 -79.3(9) . . . . ?
C04A C01M C036 C17 26(3) . . . . ?
C04A C1 C3 C17 -1(3) . . . . ?
C036 C01M C11 C2 -64.9(15) . . . . ?
C036 C01M C2AA C9 38.7(10) . . . . ?
C036 C01M C04A C1 -25(2) . . . . ?
C01N Si5 O00Q Cs1 -105.4(4) . . . . ?
C01N Si5 O00Q Si00 120.7(4) . . . . ?
C01N Si5 O017 Si6 -176.4(5) . . . . ?
C01N Si5 O019 Cs2 78.3(4) . . . . ?
C01N Si5 O019 Cu04 -156.7(4) . . . . ?
C01N C01Z C02P C02I -1.7(19) . . . . ?
C01N C028 C034 C02I -3(2) . . . . ?
C01O Si4 O00S Cs1 -76.8(4) . . . . ?
C01O Si4 O00S Cu06 144.4(4) . . . . ?
C01O Si4 O00T Cs00 113.4(3) . . . . ?
C01O Si4 O00T Si1 -117.8(4) . . . . ?
C01O Si4 O012 Si3 173.6(5) . . . . ?
C01O C02H C032 C03J 2(2) . . . . ?
C01O C038 C03G C03J 2(2) . . . . ?
C01P Si2 O0N Cu04 -61.1(4) . . . . ?
C01P Si2 O0N Cu05 66.7(4) . . . . ?
C01P Si2 O00Z Si9 77.5(5) . . . . ?
C01P Si2 O011 Si8 -86.2(5) . . . . ?
C01P C020 C024 C02Y -0.1(19) . . . . ?
C01P C02Z C03U C02Y -1(2) . . . . ?
C01R Si1 O0P Cu06 -66.2(4) . . . . ?
C01R Si1 O0P Cu07 70.4(4) . . . . ?
C01R Si1 O00T Cs00 -140.0(3) . . . . ?
C01R Si1 O00T Si4 83.2(4) . . . . ?
C01R Si1 O010 Cs00 140.1(3) . . . . ?
C01R Si1 O010 Si10 -83.8(5) . . . . ?
C01R C01W C02K C02S 0.1(18) . . . . ?
C01R C027 C033 C02S 0(2) . . . . ?
O01T Na1A Na1B Cs1 -16.5(7) . . . 1_655 ?
O01T Na1A Na1B Cu07 155.7(6) . . . . ?
O01T Na1A Na1B Si11 -150.9(7) . . . . ?
O01T Na1A Na1B O0W 117.2(7) . . . . ?
O01T Na1A Na1B O15 -169.1(6) . . . . ?
O01T Na1A Na1B O01E -37.8(9) . . . . ?
C01U Si10 O0W Cu07 -152.1(5) . . . . ?
C01U Si10 O0W Na1A 46.3(5) . . . . ?
C01U Si10 O0W Na1B 69.3(5) . . . . ?
C01U Si10 O010 Cs00 -110.7(4) . . . . ?
C01U Si10 O010 Si1 119.4(5) . . . . ?
C01U Si10 O01A Si8 -172.6(5) . . . . ?
C01U C01K C02A C03D -0.1(17) . . . . ?
C01U C02N C03E C03D -1(2) . . . . ?
C01V C023 C03I C03R 2(2) . . . . ?
C01V C02B C03A C03R 2(2) . . . . ?
C01W C01R C027 C033 -0.6(17) . . . . ?
C01W C02K C02S C033 0(2) . . . . ?
C01X C01H C02D C03C 1.2(18) . . . . ?
C01X C02E C02V C03C 0(2) . . . . ?
C01Y Si7 O0O Cu06 66.8(5) . . . . ?
C01Y Si7 O0O Cu07 -71.3(5) . . . . ?
C01Y Si7 O00Y Cs2 137.4(3) . . . . ?
C01Y Si7 O00Y Si6 -82.4(5) . . . . ?
C01Y Si7 O014 Cs2 -136.7(3) . . . . ?
C01Y Si7 O014 Si11 85.7(5) . . . . ?
C01Y C029 C02Q C02L 0.2(17) . . . . ?
C01Y C02M C02X C02L 0.0(18) . . . . ?
C01Z C01N C028 C034 0.8(17) . . . . ?
C020 C01P C02Z C03U -2.8(19) . . . . ?
C020 C024 C02Y C03U -4(2) . . . . ?
C021 C01J C02T C02R 6.3(16) . . . . ?
C021 C02W C031 C02R 9(2) . . . . ?
C022 Si9 O00U Cs2 -75.7(4) . . . . ?
C022 Si9 O00U Cu04 139.1(5) . . . . ?
C022 Si9 O00Z Si2 -113.2(5) . . . . ?
C022 Si9 O018 Si11 172.5(5) . . . . ?
C022 C03F C03V C048 0.0 . . . . ?
C03F C022 C03K C03H 0.0 . . . . ?
C03F C03V C048 C03H 0.0 . . . . ?
C03V C048 C03H C03K 0.0 . . . . ?
C048 C03H C03K C022 0.0 . . . . ?
C03K C022 C03F C03V 0.0 . . . . ?
C023 Si11 O014 Cs2 114.2(4) . . . . ?
C023 Si11 O014 Si7 -116.8(5) . . . . ?
C023 Si11 O15 Cu07 145.3(6) . . . . ?
C023 Si11 O15 Na1A -43.2(6) . . . . ?
C023 Si11 O15 Na1B -66.0(5) . . . . ?
C023 Si11 O018 Si9 170.0(5) . . . . ?
C023 C01V C02B C03A -1.1(17) . . . . ?
C023 C03I C03R C03A -1(3) . . . . ?
C024 C02Y C03U C02Z 5(2) . . . . ?
C027 C01R C01W C02K 0.4(15) . . . . ?
C028 C01N C01Z C02P 1.7(16) . . . . ?
C029 C01Y C02M C02X -0.1(15) . . . . ?
C02A C01K C01U Si10 -178.5(8) . . . . ?
C02A C01K C01U C02N 0.8(16) . . . . ?
C02A C03D C03E C02N 2(2) . . . . ?
C02B C01V C023 Si11 -176.5(8) . . . . ?
C02B C01V C023 C03I -0.5(15) . . . . ?
C02B C03A C03R C03I -1(3) . . . . ?
C02D C01H C01X C02E -2.7(15) . . . . ?
C02E C02V C03C C02D -2(2) . . . . ?
C02H C01O C038 C03G -0.5(17) . . . . ?
C02H C032 C03J C03G -1(2) . . . . ?
C02J N01G C02G O01C 172.3(13) . . . . ?
C02K C02S C033 C027 0(3) . . . . ?
C02M C01Y C029 C02Q 0.0(15) . . . . ?
C02P C02I C034 C028 3(2) . . . . ?
C02Q C02L C02X C02M 0.1(19) . . . . ?
C02T C01J C021 C02W -5.1(16) . . . . ?
C02T C02R C031 C02W -8(2) . . . . ?
C02U N01G C02G O01C -18(2) . . . . ?
C02X C02L C02Q C029 -0.2(19) . . . . ?
C02Z C01P C020 C024 3.6(16) . . . . ?
C031 C02R C02T C01J 0.0(18) . . . . ?
C034 C02I C02P C01Z -1(2) . . . . ?
C038 C01O C02H C032 -1.6(17) . . . . ?
C038 C03G C03J C032 -1(2) . . . . ?
C03L N01S C035 O01D 178.5(15) . . . . ?
C03O S0K O01E Cs1 63.3(10) . . . 1_655 ?
C03O S0K O01E Na1A -131.5(8) . . . . ?
C03O S0K O01E Na1B -124.3(9) . . . . ?
C03P N025 C03W O026 -4(2) . . . . ?
C03Q S0K O01E Cs1 -42.0(10) . . . 1_655 ?
C03Q S0K O01E Na1A 123.2(7) . . . . ?
C03Q S0K O01E Na1B 130.5(8) . . . . ?
C03Y N02C C045 O02O -170.4(16) . . . . ?
C040 N01I C037 O01B 177.1(15) . . . . ?
C044 N01I C037 O01B 16(3) . . . . ?
C047 N03B C04D O01T 3(2) . . . . ?
C04B N01S C035 O01D -4(2) . . . . ?
C04C N03B C04D O01T 174.3(18) . . . . ?
C04D O01T Na1B Cs1 -156.1(15) . . . 1_655 ?
C04D O01T Na1B Cu07 98.0(17) . . . . ?
C04D O01T Na1B Si11 -57.0(15) . . . . ?
C04D O01T Na1B Na1A 179.4(12) . . . . ?
C04D O01T Na1B O0W 121.8(12) . . . . ?
C04D O01T Na1B O15 -65(3) . . . . ?
C04D O01T Na1B O01E -159.1(13) . . . . ?
C04F N025 C03W O026 -175.7(14) . . . . ?
Na1B Si11 O014 Cs2 -116.7(4) . . . . ?
Na1B Si11 O014 Si7 12.3(9) . . . . ?
Na1B Si11 O15 Cu07 -148.6(7) . . . . ?
Na1B Si11 O15 Na1A 22.8(3) . . . . ?
Na1B Si11 O018 Si9 80.0(4) . . . . ?
Na1B Si11 C023 C01V 26.7(8) . . . . ?
Na1B Si11 C023 C03I -149.1(10) . . . . ?
Na1B O01T C04D N03B -132.8(15) . . . . ?
C16 N02C C045 O02O -14(3) . . . . ?
C0AA N1 C1AA O4 -9(5) . . . . ?
C0AA N1 C1AA H1AA 180.0 . . . . ?
C0AA N1 C1AA H1AB -60.0 . . . . ?
C0AA N1 C1AA H1AC 60.0 . . . . ?
C1AA N1 C0AA O6 -18(4) . . . . ?
C15 N1 C0AA O6 154(3) . . . . ?
C15 N1 C1AA O4 179(3) . . . . ?
C15 N1 C1AA H1AA 8.0 . . . . ?
C15 N1 C1AA H1AB 128.0 . . . . ?
C15 N1 C1AA H1AC -112.0 . . . . ?
C1 C3 C17 C036 1(3) . . . . ?

_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_693
_database_code_depnum_ccdc_archive 'CCDC 1517970'
_audit_update_record             
;
2017-07-10 deposited with the CCDC.
2017-09-19 downloaded from the CCDC.
;
_audit_creation_date             2017-07-06
_audit_creation_method           
;
Olex2 1.2
(compiled 2017.03.28 svn.r3405 for OlexSys, GUI svn.r5337)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C84 H82 Cu4 N6 Na4 O26 Si12, 2(C2 H3 N)'
_chemical_formula_sum            'C88 H88 Cu4 N8 Na4 O26 Si12'
_chemical_formula_weight         2356.86
_chemical_absolute_configuration ad
_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 0.0181 0.0091 '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'
Cu Cu -1.9646 0.5888 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Na Na 0.1353 0.1239 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2541 0.3302 '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           1
_space_group_name_H-M_alt        'P 1'
_space_group_name_Hall           'P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'

_cell_length_a                   12.4652(3)
_cell_length_b                   14.2001(4)
_cell_length_c                   15.2042(4)
_cell_angle_alpha                97.541(2)
_cell_angle_beta                 94.0280(10)
_cell_angle_gamma                101.0670(10)
_cell_volume                     2605.73(12)
_cell_formula_units_Z            1
_cell_measurement_reflns_used    9313
_cell_measurement_temperature    120
_cell_measurement_theta_max      67.43
_cell_measurement_theta_min      3.21
_shelx_estimated_absorpt_T_max   ?
_shelx_estimated_absorpt_T_min   ?
_exptl_absorpt_coefficient_mu    3.045
_exptl_absorpt_correction_T_max  0.7529
_exptl_absorpt_correction_T_min  0.5023
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2012/1 (Bruker,2012) was used for absorption correction. wR2(int) was 0.1369 before and 0.0386 after correction. The Ratio of minimum to maximum transmission is 0.6672. The λ/2 correction factor is 0.0015.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            green
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.502
_exptl_crystal_density_meas      .
_exptl_crystal_density_method    ?
_exptl_crystal_description       irregular
_exptl_crystal_F_000             1208
_exptl_crystal_preparation       ?
_exptl_crystal_size_max          0.31
_exptl_crystal_size_mid          0.27
_exptl_crystal_size_min          0.21
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0239
_diffrn_reflns_av_unetI/netI     0.0321
_diffrn_reflns_Laue_measured_fraction_full 0.941
_diffrn_reflns_Laue_measured_fraction_max 0.945
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -14
_diffrn_reflns_number            32692
_diffrn_reflns_point_group_measured_fraction_full 0.941
_diffrn_reflns_point_group_measured_fraction_max 0.945
_diffrn_reflns_theta_full        67.679
_diffrn_reflns_theta_max         67.516
_diffrn_reflns_theta_min         2.946
_diffrn_ambient_temperature      120
_diffrn_detector_area_resol_mean 8
_diffrn_measured_fraction_theta_full 0.941
_diffrn_measured_fraction_theta_max 0.945
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_source                   'sealed tube'
_diffrn_standards_number         0
_reflns_Friedel_coverage         1.000
_reflns_Friedel_fraction_full    0.941
_reflns_Friedel_fraction_max     0.945
_reflns_number_gt                12553
_reflns_number_total             12735
_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       'SAINT v8.27A (Bruker, 2012)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.27A (Bruker, 2012)'
_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    'ShelXT (Sheldrick, 2015)'
_refine_diff_density_max         0.572
_refine_diff_density_min         -0.350
_refine_diff_density_rms         0.061
_refine_ls_abs_structure_details 
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.175(18)
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.046
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1290
_refine_ls_number_reflns         12735
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.0279
_refine_ls_R_factor_gt           0.0275
_refine_ls_restrained_S_all      1.046
_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)+(0.0499P)²+0.6514P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0728
_refine_ls_wR_factor_ref         0.0731
_refine_special_details          
;
 Refined as a 2-component inversion twin.
;
_olex2_refinement_description    
;
1. Twinned data refinement
 Scales: 0.825(18)
 0.175(18)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups, All O(H,H) groups
3.a Rotating group:
 O1W(H1WA,H1WB), O2W(H2WA,H2WB)
3.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11),
 C12(H12), C14(H14), C15(H15), C16(H16), C17(H17), C18(H18), C20(H20), C21(H21),
  C22(H22), C23(H23), C24(H24), C26(H26), C27(H27), C28(H28), C29(H29),
 C30(H30), C32(H32), C33(H33), C34(H34), C35(H35), C36(H36), C38(H38), C39(H39),
  C40(H40), C41(H41), C42(H42), C44(H44), C45(H45), C46(H46), C47(H47),
 C48(H48), C50(H50), C51(H51), C52(H52), C53(H53), C54(H54), C56(H56), C57(H57),
  C58(H58), C59(H59), C60(H60), C62(H62), C63(H63), C64(H64), C65(H65),
 C66(H66), C68(H68), C69(H69), C70(H70), C71(H71), C72(H72)
3.c Idealised Me refined as rotating group:
 C2S(H2SA,H2SB,H2SC), C4S(H4SA,H4SB,H4SC), C6S(H6SA,H6SB,H6SC), C8S(H8SA,H8SB,
 H8SC), C10S(H10A,H10B,H10C), C12S(H12A,H12B,H12C), C14S(H14A,H14B,H14C),
 C16S(H16A,H16B,H16C)
;
_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
Cu1 Cu 0.63341(4) 0.50210(3) 0.41093(3) 0.01588(11) Uani 1 1 d . . . . .
Cu2 Cu 0.63813(4) 0.50585(3) 0.60946(3) 0.01560(11) Uani 1 1 d . . . . .
Cu3 Cu 0.34926(4) 0.62241(3) 0.51970(3) 0.01610(11) Uani 1 1 d . . . . .
Cu4 Cu 0.30120(4) 0.40314(3) 0.49227(3) 0.01550(11) Uani 1 1 d . . . . .
Si1 Si 0.53859(7) 0.29129(7) 0.29697(6) 0.01724(19) Uani 1 1 d . . . . .
Si2 Si 0.29976(7) 0.30753(7) 0.28783(6) 0.01662(19) Uani 1 1 d . . . . .
Si3 Si 0.27529(7) 0.51035(6) 0.32156(6) 0.01627(18) Uani 1 1 d . . . . .
Si4 Si 0.39405(7) 0.71433(7) 0.33955(6) 0.01817(19) Uani 1 1 d . . . . .
Si5 Si 0.64006(7) 0.71285(7) 0.35119(6) 0.01773(19) Uani 1 1 d . . . . .
Si6 Si 0.72054(7) 0.70856(6) 0.53750(6) 0.01578(18) Uani 1 1 d . . . . .
Si7 Si 0.66050(7) 0.71815(7) 0.72301(6) 0.01745(19) Uani 1 1 d . . . . .
Si8 Si 0.41888(7) 0.71967(7) 0.72419(6) 0.01724(19) Uani 1 1 d . . . . .
Si9 Si 0.30094(7) 0.51410(6) 0.69075(6) 0.01535(18) Uani 1 1 d . . . . .
Si10 Si 0.32023(7) 0.30982(7) 0.67254(6) 0.01662(18) Uani 1 1 d . . . . .
Si11 Si 0.55856(7) 0.29726(7) 0.67046(6) 0.01709(19) Uani 1 1 d . . . . .
Si12 Si 0.61722(7) 0.29868(6) 0.48431(6) 0.01569(18) Uani 1 1 d . . . . .
Na1 Na 0.57534(17) 0.50224(13) 0.20827(11) 0.0405(4) Uani 1 1 d . . . . .
Na2 Na 0.53381(11) 0.50671(10) 0.79390(9) 0.0220(3) Uani 1 1 d . . . . .
Na3 Na 0.51544(12) 0.81675(11) 0.54435(10) 0.0259(3) Uani 1 1 d . . . . .
Na4 Na 0.33936(13) 0.18754(11) 0.46353(10) 0.0281(3) Uani 1 1 d . . . . .
O1 O 0.41014(19) 0.27246(19) 0.25657(17) 0.0216(5) Uani 1 1 d . . . . .
O1W O 0.4448(3) 0.5584(3) 0.1298(2) 0.0456(8) Uani 1 1 d . . . . .
H1WA H 0.4273 0.5229 0.0770 0.068 Uiso 1 1 d GR . . . .
H1WB H 0.4699 0.6189 0.1229 0.068 Uiso 1 1 d GR . . . .
O2 O 0.30572(19) 0.41722(18) 0.26175(17) 0.0199(5) Uani 1 1 d . . . . .
O2W O 0.3916(3) 0.0406(3) 0.4283(4) 0.0709(14) Uani 1 1 d . . . . .
H2WA H 0.3419 -0.0077 0.4427 0.106 Uiso 1 1 d GR . . . .
H2WB H 0.4562 0.0409 0.4578 0.106 Uiso 1 1 d GR . . . .
O3 O 0.34065(19) 0.60530(18) 0.28413(17) 0.0201(5) Uani 1 1 d . . . . .
O4 O 0.5226(2) 0.73692(19) 0.31936(18) 0.0236(5) Uani 1 1 d . . . . .
O5 O 0.66648(19) 0.75733(18) 0.45810(17) 0.0192(5) Uani 1 1 d . . . . .
O6 O 0.68301(19) 0.76197(18) 0.62870(17) 0.0203(5) Uani 1 1 d . . . . .
O7 O 0.55019(19) 0.75306(19) 0.75364(17) 0.0219(5) Uani 1 1 d . . . . .
O8 O 0.37982(19) 0.60933(18) 0.75031(17) 0.0193(5) Uani 1 1 d . . . . .
O9 O 0.34222(18) 0.42245(18) 0.72646(16) 0.0180(5) Uani 1 1 d . . . . .
O10 O 0.4315(2) 0.26819(18) 0.69395(18) 0.0211(5) Uani 1 1 d . . . . .
O11 O 0.55942(19) 0.25050(17) 0.56549(17) 0.0193(5) Uani 1 1 d . . . . .
O12 O 0.54026(19) 0.24840(18) 0.39256(17) 0.0198(5) Uani 1 1 d . . . . .
O13 O 0.5988(2) 0.40219(18) 0.30905(17) 0.0206(5) Uani 1 1 d . . . . .
O14 O 0.6221(2) 0.41436(18) 0.49935(17) 0.0195(5) Uani 1 1 d . . . . .
O15 O 0.6050(2) 0.41100(18) 0.68544(17) 0.0200(5) Uani 1 1 d . . . . .
O16 O 0.6505(2) 0.60427(18) 0.70969(17) 0.0205(5) Uani 1 1 d . . . . .
O17 O 0.6716(2) 0.59381(18) 0.52199(18) 0.0210(5) Uani 1 1 d . . . . .
O18 O 0.6434(2) 0.60059(19) 0.33605(17) 0.0215(5) Uani 1 1 d . . . . .
O19 O 0.3788(2) 0.71907(19) 0.44312(18) 0.0239(5) Uani 1 1 d . . . . .
O20 O 0.3885(2) 0.71995(18) 0.62110(18) 0.0211(5) Uani 1 1 d . . . . .
O21 O 0.3179(2) 0.51367(18) 0.58674(17) 0.0192(5) Uani 1 1 d . . . . .
O22 O 0.3154(2) 0.51269(19) 0.42497(17) 0.0210(5) Uani 1 1 d . . . . .
O23 O 0.2911(2) 0.30651(18) 0.56889(18) 0.0208(5) Uani 1 1 d . . . . .
O24 O 0.2880(2) 0.30650(18) 0.39098(17) 0.0193(5) Uani 1 1 d . . . . .
N1S N 0.6959(4) 0.4919(4) 0.0953(3) 0.0525(11) Uani 1 1 d . . . . .
N2S N 0.5153(3) 0.3877(3) 0.8997(3) 0.0374(8) Uani 1 1 d . . . . .
N3S N 0.5739(4) 0.6259(3) 0.9256(3) 0.0394(9) Uani 1 1 d . . . . .
N4S N 0.6056(4) 0.9786(3) 0.4606(3) 0.0481(10) Uani 1 1 d . . . . .
N5S N 0.4991(4) 0.9537(3) 0.6468(3) 0.0494(11) Uani 1 1 d . . . . .
N6S N 0.1588(4) 0.0677(3) 0.4515(4) 0.0509(12) Uani 1 1 d . . . . .
C1 C 0.6000(3) 0.2122(3) 0.2151(2) 0.0221(8) Uani 1 1 d . . . . .
C1S C 0.7357(4) 0.4914(4) 0.0303(4) 0.0458(12) Uani 1 1 d . . . . .
C2 C 0.6831(3) 0.2495(3) 0.1650(3) 0.0316(9) Uani 1 1 d . . . . .
H2 H 0.7141 0.3169 0.1751 0.038 Uiso 1 1 calc R . . . .
C2S C 0.7861(5) 0.4914(6) -0.0516(5) 0.0672(18) Uani 1 1 d . . . . .
H2SA H 0.7568 0.5350 -0.0875 0.101 Uiso 1 1 calc GR . . . .
H2SB H 0.7702 0.4255 -0.0848 0.101 Uiso 1 1 calc GR . . . .
H2SC H 0.8658 0.5137 -0.0386 0.101 Uiso 1 1 calc GR . . . .
C3 C 0.7211(4) 0.1884(4) 0.1001(3) 0.0402(11) Uani 1 1 d . . . . .
H3 H 0.7773 0.2147 0.0659 0.048 Uiso 1 1 calc R . . . .
C3S C 0.4887(4) 0.3310(4) 0.9439(3) 0.0383(10) Uani 1 1 d . . . . .
C4 C 0.6781(4) 0.0914(4) 0.0856(3) 0.0402(11) Uani 1 1 d . . . . .
H4 H 0.7043 0.0503 0.0413 0.048 Uiso 1 1 calc R . . . .
C4S C 0.4519(5) 0.2571(5) 1.0007(5) 0.0576(15) Uani 1 1 d . . . . .
H4SA H 0.4083 0.1988 0.9636 0.086 Uiso 1 1 calc GR . . . .
H4SB H 0.4068 0.2826 1.0447 0.086 Uiso 1 1 calc GR . . . .
H4SC H 0.5160 0.2407 1.0316 0.086 Uiso 1 1 calc GR . . . .
C5 C 0.5973(4) 0.0529(3) 0.1346(4) 0.0421(11) Uani 1 1 d . . . . .
H5 H 0.5681 -0.0149 0.1247 0.050 Uiso 1 1 calc R . . . .
C5S C 0.5938(4) 0.6871(3) 0.9822(3) 0.0367(10) Uani 1 1 d . . . . .
C6 C 0.5576(4) 0.1133(3) 0.1993(3) 0.0358(10) Uani 1 1 d . . . . .
H6 H 0.5011 0.0862 0.2328 0.043 Uiso 1 1 calc R . . . .
C6S C 0.6193(8) 0.7676(6) 1.0539(5) 0.084(2) Uani 1 1 d . . . . .
H6SA H 0.5927 0.8231 1.0351 0.125 Uiso 1 1 calc GR . . . .
H6SB H 0.6990 0.7853 1.0692 0.125 Uiso 1 1 calc GR . . . .
H6SC H 0.5835 0.7489 1.1062 0.125 Uiso 1 1 calc GR . . . .
C7 C 0.1811(3) 0.2263(3) 0.2179(2) 0.0191(7) Uani 1 1 d . . . . .
C7S C 0.6716(4) 1.0108(3) 0.5192(4) 0.0378(10) Uani 1 1 d . . . . .
C8 C 0.0749(3) 0.2265(3) 0.2434(3) 0.0263(8) Uani 1 1 d . . . . .
H8 H 0.0665 0.2648 0.2976 0.032 Uiso 1 1 calc R . . . .
C8S C 0.7532(4) 1.0500(4) 0.5941(4) 0.0491(12) Uani 1 1 d . . . . .
H8SA H 0.8028 1.1072 0.5800 0.074 Uiso 1 1 calc GR . . . .
H8SB H 0.7954 1.0007 0.6062 0.074 Uiso 1 1 calc GR . . . .
H8SC H 0.7166 1.0684 0.6467 0.074 Uiso 1 1 calc GR . . . .
C9 C -0.0184(3) 0.1720(3) 0.1914(3) 0.0324(9) Uani 1 1 d . . . . .
H9 H -0.0893 0.1736 0.2100 0.039 Uiso 1 1 calc R . . . .
C9S C 0.4208(4) 0.9828(3) 0.6582(3) 0.0413(11) Uani 1 1 d . . . . .
C10 C -0.0073(3) 0.1156(3) 0.1126(3) 0.0296(8) Uani 1 1 d . . . . .
H10 H -0.0706 0.0787 0.0765 0.035 Uiso 1 1 calc R . . . .
C10S C 0.3222(4) 1.0195(4) 0.6728(5) 0.0521(14) Uani 1 1 d . . . . .
H10A H 0.2709 1.0011 0.6187 0.078 Uiso 1 1 calc GR . . . .
H10B H 0.3409 1.0903 0.6876 0.078 Uiso 1 1 calc GR . . . .
H10C H 0.2878 0.9918 0.7222 0.078 Uiso 1 1 calc GR . . . .
C11 C 0.0967(3) 0.1131(3) 0.0861(3) 0.0257(8) Uani 1 1 d . . . . .
H11 H 0.1044 0.0736 0.0324 0.031 Uiso 1 1 calc R . . . .
C11S C 0.0774(4) 0.0137(3) 0.4427(3) 0.0379(10) Uani 1 1 d . . . . .
C12 C 0.1897(3) 0.1682(3) 0.1380(3) 0.0217(7) Uani 1 1 d . . . . .
H12 H 0.2603 0.1663 0.1189 0.026 Uiso 1 1 calc R . . . .
C12S C -0.0277(4) -0.0542(4) 0.4330(4) 0.0450(12) Uani 1 1 d . . . . .
H12A H -0.0580 -0.0665 0.3704 0.068 Uiso 1 1 calc GR . . . .
H12B H -0.0787 -0.0266 0.4698 0.068 Uiso 1 1 calc GR . . . .
H12C H -0.0171 -0.1153 0.4522 0.068 Uiso 1 1 calc GR . . . .
C13 C 0.1248(3) 0.5060(3) 0.3054(3) 0.0217(7) Uani 1 1 d . . . . .
C14 C 0.0526(3) 0.4604(3) 0.3598(3) 0.0278(8) Uani 1 1 d . . . . .
H14 H 0.0813 0.4348 0.4090 0.033 Uiso 1 1 calc R . . . .
C15 C -0.0602(3) 0.4512(3) 0.3443(3) 0.0329(9) Uani 1 1 d . . . . .
H15 H -0.1077 0.4185 0.3817 0.040 Uiso 1 1 calc R . . . .
C16 C -0.1033(3) 0.4898(3) 0.2739(3) 0.0336(10) Uani 1 1 d . . . . .
H16 H -0.1805 0.4839 0.2629 0.040 Uiso 1 1 calc R . . . .
C17 C -0.0332(3) 0.5371(4) 0.2199(3) 0.0357(10) Uani 1 1 d . . . . .
H17 H -0.0624 0.5639 0.1717 0.043 Uiso 1 1 calc R . . . .
C18 C 0.0804(3) 0.5458(3) 0.2357(3) 0.0286(8) Uani 1 1 d . . . . .
H18 H 0.1278 0.5792 0.1985 0.034 Uiso 1 1 calc R . . . .
C19 C 0.3291(3) 0.8013(3) 0.2836(3) 0.0211(7) Uani 1 1 d . . . . .
C20 C 0.2332(4) 0.8272(4) 0.3091(3) 0.0416(11) Uani 1 1 d . . . . .
H20 H 0.2016 0.8034 0.3590 0.050 Uiso 1 1 calc R . . . .
C21 C 0.1824(4) 0.8871(5) 0.2632(4) 0.0525(14) Uani 1 1 d . . . . .
H21 H 0.1167 0.9040 0.2820 0.063 Uiso 1 1 calc R . . . .
C22 C 0.2257(4) 0.9222(4) 0.1912(4) 0.0477(12) Uani 1 1 d . . . . .
H22 H 0.1895 0.9621 0.1591 0.057 Uiso 1 1 calc R . . . .
C23 C 0.3215(5) 0.8994(6) 0.1657(5) 0.070(2) Uani 1 1 d . . . . .
H23 H 0.3531 0.9246 0.1163 0.083 Uiso 1 1 calc R . . . .
C24 C 0.3733(4) 0.8391(5) 0.2118(4) 0.0551(16) Uani 1 1 d . . . . .
H24 H 0.4401 0.8239 0.1936 0.066 Uiso 1 1 calc R . . . .
C25 C 0.7398(3) 0.7832(3) 0.2862(3) 0.0235(7) Uani 1 1 d . . . . .
C26 C 0.7346(3) 0.8781(3) 0.2737(3) 0.0258(8) Uani 1 1 d . . . . .
H26 H 0.6791 0.9075 0.2986 0.031 Uiso 1 1 calc R . . . .
C27 C 0.8093(3) 0.9298(3) 0.2254(3) 0.0326(9) Uani 1 1 d . . . . .
H27 H 0.8043 0.9940 0.2172 0.039 Uiso 1 1 calc R . . . .
C28 C 0.8909(4) 0.8885(4) 0.1892(3) 0.0422(11) Uani 1 1 d . . . . .
H28 H 0.9430 0.9247 0.1573 0.051 Uiso 1 1 calc R . . . .
C29 C 0.8967(4) 0.7946(4) 0.1995(4) 0.0443(12) Uani 1 1 d . . . . .
H29 H 0.9516 0.7653 0.1733 0.053 Uiso 1 1 calc R . . . .
C30 C 0.8220(4) 0.7425(3) 0.2482(3) 0.0322(9) Uani 1 1 d . . . . .
H30 H 0.8272 0.6781 0.2557 0.039 Uiso 1 1 calc R . . . .
C31 C 0.8731(3) 0.7358(3) 0.5419(3) 0.0191(7) Uani 1 1 d . . . . .
C32 C 0.9265(3) 0.6892(3) 0.4769(3) 0.0264(8) Uani 1 1 d . . . . .
H32 H 0.8840 0.6436 0.4299 0.032 Uiso 1 1 calc R . . . .
C33 C 1.0405(3) 0.7078(3) 0.4792(3) 0.0314(9) Uani 1 1 d . . . . .
H33 H 1.0751 0.6750 0.4344 0.038 Uiso 1 1 calc R . . . .
C34 C 1.1034(3) 0.7744(3) 0.5473(3) 0.0351(10) Uani 1 1 d . . . . .
H34 H 1.1812 0.7877 0.5488 0.042 Uiso 1 1 calc R . . . .
C35 C 1.0529(3) 0.8213(3) 0.6127(3) 0.0340(9) Uani 1 1 d . . . . .
H35 H 1.0960 0.8668 0.6594 0.041 Uiso 1 1 calc R . . . .
C36 C 0.9383(3) 0.8019(3) 0.6101(3) 0.0259(8) Uani 1 1 d . . . . .
H36 H 0.9043 0.8342 0.6556 0.031 Uiso 1 1 calc R . . . .
C37 C 0.7717(3) 0.7800(3) 0.8119(2) 0.0198(7) Uani 1 1 d . . . . .
C38 C 0.7825(4) 0.8773(3) 0.8467(3) 0.0347(10) Uani 1 1 d . . . . .
H38 H 0.7349 0.9145 0.8230 0.042 Uiso 1 1 calc R . . . .
C39 C 0.8632(4) 0.9205(4) 0.9164(3) 0.0415(11) Uani 1 1 d . . . . .
H39 H 0.8704 0.9872 0.9395 0.050 Uiso 1 1 calc R . . . .
C40 C 0.9327(3) 0.8671(4) 0.9520(3) 0.0362(10) Uani 1 1 d . . . . .
H40 H 0.9850 0.8960 1.0012 0.043 Uiso 1 1 calc R . . . .
C41 C 0.9257(4) 0.7731(4) 0.9162(4) 0.0466(12) Uani 1 1 d . . . . .
H41 H 0.9753 0.7369 0.9389 0.056 Uiso 1 1 calc R . . . .
C42 C 0.8456(4) 0.7294(3) 0.8460(3) 0.0376(10) Uani 1 1 d . . . . .
H42 H 0.8419 0.6638 0.8212 0.045 Uiso 1 1 calc R . . . .
C43 C 0.3568(3) 0.8061(3) 0.7986(3) 0.0217(7) Uani 1 1 d . . . . .
C44 C 0.4222(3) 0.8783(3) 0.8610(3) 0.0315(9) Uani 1 1 d . . . . .
H44 H 0.4995 0.8831 0.8662 0.038 Uiso 1 1 calc R . . . .
C45 C 0.3780(4) 0.9433(4) 0.9157(3) 0.0424(11) Uani 1 1 d . . . . .
H45 H 0.4247 0.9921 0.9576 0.051 Uiso 1 1 calc R . . . .
C46 C 0.2657(5) 0.9370(4) 0.9093(4) 0.0499(13) Uani 1 1 d . . . . .
H46 H 0.2350 0.9819 0.9464 0.060 Uiso 1 1 calc R . . . .
C47 C 0.1978(4) 0.8652(4) 0.8487(4) 0.0444(12) Uani 1 1 d . . . . .
H47 H 0.1204 0.8599 0.8451 0.053 Uiso 1 1 calc R . . . .
C48 C 0.2434(3) 0.8005(3) 0.7931(3) 0.0313(9) Uani 1 1 d . . . . .
H48 H 0.1967 0.7521 0.7508 0.038 Uiso 1 1 calc R . . . .
C49 C 0.1547(3) 0.5100(3) 0.7102(2) 0.0202(7) Uani 1 1 d . . . . .
C50 C 0.0889(3) 0.5539(3) 0.6578(3) 0.0284(8) Uani 1 1 d . . . . .
H50 H 0.1189 0.5853 0.6109 0.034 Uiso 1 1 calc R . . . .
C51 C -0.0212(3) 0.5526(3) 0.6729(3) 0.0316(9) Uani 1 1 d . . . . .
H51 H -0.0649 0.5830 0.6364 0.038 Uiso 1 1 calc R . . . .
C52 C -0.0656(3) 0.5074(3) 0.7403(3) 0.0334(9) Uani 1 1 d . . . . .
H52 H -0.1402 0.5062 0.7503 0.040 Uiso 1 1 calc R . . . .
C53 C -0.0010(4) 0.4632(4) 0.7939(3) 0.0351(10) Uani 1 1 d . . . . .
H53 H -0.0316 0.4313 0.8402 0.042 Uiso 1 1 calc R . . . .
C54 C 0.1083(3) 0.4662(3) 0.7793(3) 0.0286(8) Uani 1 1 d . . . . .
H54 H 0.1524 0.4376 0.8172 0.034 Uiso 1 1 calc R . . . .
C55 C 0.2119(3) 0.2328(3) 0.7255(3) 0.0198(7) Uani 1 1 d . . . . .
C56 C 0.2175(3) 0.2403(3) 0.8187(3) 0.0298(8) Uani 1 1 d . . . . .
H56 H 0.2719 0.2892 0.8541 0.036 Uiso 1 1 calc R . . . .
C57 C 0.1449(4) 0.1773(4) 0.8601(3) 0.0406(11) Uani 1 1 d . . . . .
H57 H 0.1499 0.1831 0.9233 0.049 Uiso 1 1 calc R . . . .
C58 C 0.0655(4) 0.1062(4) 0.8089(4) 0.0444(12) Uani 1 1 d . . . . .
H58 H 0.0168 0.0622 0.8369 0.053 Uiso 1 1 calc R . . . .
C59 C 0.0567(3) 0.0991(4) 0.7181(4) 0.0425(11) Uani 1 1 d . . . . .
H59 H 0.0011 0.0506 0.6833 0.051 Uiso 1 1 calc R . . . .
C60 C 0.1293(3) 0.1629(3) 0.6757(3) 0.0313(9) Uani 1 1 d . . . . .
H60 H 0.1218 0.1581 0.6126 0.038 Uiso 1 1 calc R . . . .
C61 C 0.6410(3) 0.2375(3) 0.7442(3) 0.0227(7) Uani 1 1 d . . . . .
C62 C 0.7559(3) 0.2630(3) 0.7528(3) 0.0316(9) Uani 1 1 d . . . . .
H62 H 0.7905 0.3110 0.7203 0.038 Uiso 1 1 calc R . . . .
C63 C 0.8208(4) 0.2212(4) 0.8066(3) 0.0402(11) Uani 1 1 d . . . . .
H63 H 0.8985 0.2394 0.8097 0.048 Uiso 1 1 calc R . . . .
C64 C 0.7728(4) 0.1535(4) 0.8555(4) 0.0462(12) Uani 1 1 d . . . . .
H64 H 0.8174 0.1248 0.8931 0.055 Uiso 1 1 calc R . . . .
C65 C 0.6602(4) 0.1266(4) 0.8506(4) 0.0461(12) Uani 1 1 d . . . . .
H65 H 0.6269 0.0794 0.8846 0.055 Uiso 1 1 calc R . . . .
C66 C 0.5951(3) 0.1690(3) 0.7956(3) 0.0334(9) Uani 1 1 d . . . . .
H66 H 0.5175 0.1506 0.7932 0.040 Uiso 1 1 calc R . . . .
C67 C 0.7581(3) 0.2728(3) 0.4782(2) 0.0189(7) Uani 1 1 d . . . . .
C68 C 0.8438(3) 0.3263(3) 0.5397(3) 0.0253(8) Uani 1 1 d . . . . .
H68 H 0.8293 0.3758 0.5830 0.030 Uiso 1 1 calc R . . . .
C69 C 0.9501(3) 0.3086(3) 0.5389(3) 0.0312(9) Uani 1 1 d . . . . .
H69 H 1.0071 0.3455 0.5815 0.037 Uiso 1 1 calc R . . . .
C70 C 0.9722(3) 0.2374(3) 0.4760(3) 0.0313(9) Uani 1 1 d . . . . .
H70 H 1.0446 0.2255 0.4750 0.038 Uiso 1 1 calc R . . . .
C71 C 0.8888(3) 0.1832(3) 0.4144(3) 0.0282(8) Uani 1 1 d . . . . .
H71 H 0.9041 0.1343 0.3710 0.034 Uiso 1 1 calc R . . . .
C72 C 0.7822(3) 0.2004(3) 0.4159(3) 0.0239(8) Uani 1 1 d . . . . .
H72 H 0.7253 0.1621 0.3740 0.029 Uiso 1 1 calc R . . . .
N7S N 0.0716(4) 0.6057(4) 0.0156(4) 0.0592(13) Uani 1 1 d . . . . .
C13S C 0.1585(5) 0.6307(4) -0.0007(4) 0.0485(13) Uani 1 1 d . . . . .
C14S C 0.2715(5) 0.6627(5) -0.0231(5) 0.0643(17) Uani 1 1 d . . . . .
H14A H 0.2819 0.6253 -0.0796 0.097 Uiso 1 1 calc GR . . . .
H14B H 0.3236 0.6524 0.0243 0.097 Uiso 1 1 calc GR . . . .
H14C H 0.2842 0.7318 -0.0288 0.097 Uiso 1 1 calc GR . . . .
N8S N 0.2602(5) 0.4171(4) 0.0227(4) 0.0602(13) Uani 1 1 d . . . . .
C15S C 0.1701(5) 0.3927(4) 0.0314(4) 0.0497(13) Uani 1 1 d . . . . .
C16S C 0.0537(6) 0.3603(4) 0.0427(5) 0.0590(15) Uani 1 1 d . . . . .
H16A H 0.0202 0.3079 -0.0056 0.089 Uiso 1 1 calc GR . . . .
H16B H 0.0161 0.4148 0.0411 0.089 Uiso 1 1 calc GR . . . .
H16C H 0.0468 0.3367 0.1002 0.089 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
Cu1 Cu2 3.0082(7) . ?
Cu1 Na1 3.1156(18) . ?
Cu1 O13 1.922(2) . ?
Cu1 O14 1.944(3) . ?
Cu1 O17 1.961(3) . ?
Cu1 O18 1.908(3) . ?
Cu2 Na2 3.1724(14) . ?
Cu2 O14 1.953(2) . ?
Cu2 O15 1.892(3) . ?
Cu2 O16 1.904(3) . ?
Cu2 O17 1.954(3) . ?
Cu3 Cu4 3.0226(7) . ?
Cu3 Na3 3.0776(15) . ?
Cu3 O19 1.913(3) . ?
Cu3 O20 1.899(3) . ?
Cu3 O21 1.953(3) . ?
Cu3 O22 1.937(3) . ?
Cu4 Na4 3.1666(15) . ?
Cu4 O21 1.952(2) . ?
Cu4 O22 1.959(3) . ?
Cu4 O23 1.905(3) . ?
Cu4 O24 1.899(2) . ?
Si1 Na1 3.409(2) . ?
Si1 O1 1.633(2) . ?
Si1 O12 1.648(3) . ?
Si1 O13 1.590(3) . ?
Si1 C1 1.870(4) . ?
Si2 Na4 3.4081(18) . ?
Si2 O1 1.631(2) . ?
Si2 O2 1.646(3) . ?
Si2 O24 1.587(3) . ?
Si2 C7 1.858(4) . ?
Si3 O2 1.626(2) . ?
Si3 O3 1.628(3) . ?
Si3 O22 1.610(3) . ?
Si3 C13 1.863(4) . ?
Si4 Na3 3.3773(17) . ?
Si4 O3 1.653(3) . ?
Si4 O4 1.631(3) . ?
Si4 O19 1.593(3) . ?
Si4 C19 1.861(4) . ?
Si5 Na1 3.3822(19) . ?
Si5 O4 1.622(3) . ?
Si5 O5 1.651(3) . ?
Si5 O18 1.590(3) . ?
Si5 C25 1.864(4) . ?
Si6 Na3 3.2266(17) . ?
Si6 O5 1.636(3) . ?
Si6 O6 1.633(3) . ?
Si6 O17 1.606(3) . ?
Si6 C31 1.862(3) . ?
Si7 Na2 3.4552(17) . ?
Si7 O6 1.657(3) . ?
Si7 O7 1.626(2) . ?
Si7 O16 1.582(3) . ?
Si7 C37 1.865(4) . ?
Si8 Na3 3.4117(18) . ?
Si8 O7 1.627(3) . ?
Si8 O8 1.658(3) . ?
Si8 O20 1.587(3) . ?
Si8 C43 1.873(4) . ?
Si9 Na2 3.2277(16) . ?
Si9 O8 1.631(3) . ?
Si9 O9 1.630(3) . ?
Si9 O21 1.609(3) . ?
Si9 C49 1.858(3) . ?
Si10 Na4 3.4624(17) . ?
Si10 O9 1.662(3) . ?
Si10 O10 1.637(2) . ?
Si10 O23 1.585(3) . ?
Si10 C55 1.867(4) . ?
Si11 Na2 3.3810(16) . ?
Si11 O10 1.636(2) . ?
Si11 O11 1.648(3) . ?
Si11 O15 1.588(3) . ?
Si11 C61 1.860(4) . ?
Si12 Na4 3.4934(18) . ?
Si12 O11 1.633(3) . ?
Si12 O12 1.632(3) . ?
Si12 O14 1.617(3) . ?
Si12 C67 1.868(3) . ?
Na1 O1W 2.277(4) . ?
Na1 O13 2.263(3) . ?
Na1 O18 2.246(3) . ?
Na1 N1S 2.368(5) . ?
Na2 O8 2.720(3) . ?
Na2 O9 2.535(3) . ?
Na2 O15 2.331(3) . ?
Na2 O16 2.372(3) . ?
Na2 N2S 2.471(4) . ?
Na2 N3S 2.402(4) . ?
Na3 O5 2.577(3) . ?
Na3 O6 2.669(3) . ?
Na3 O19 2.315(3) . ?
Na3 O20 2.366(3) . ?
Na3 N4S 2.854(5) . ?
Na3 N5S 2.377(4) . ?
Na4 O2W 2.311(4) . ?
Na4 O11 2.971(3) . ?
Na4 O12 2.824(3) . ?
Na4 O23 2.366(3) . ?
Na4 O24 2.299(3) . ?
Na4 N6S 2.527(5) . ?
O1W H1WA 0.8787 . ?
O1W H1WB 0.8788 . ?
O2W H2WA 0.8931 . ?
O2W H2WB 0.8931 . ?
N1S C1S 1.138(7) . ?
N2S C3S 1.132(6) . ?
N3S C5S 1.118(6) . ?
N4S C7S 1.150(7) . ?
N5S C9S 1.146(7) . ?
N6S C11S 1.136(7) . ?
C1 C2 1.392(6) . ?
C1 C6 1.384(6) . ?
C1S C2S 1.434(8) . ?
C2 H2 0.9500 . ?
C2 C3 1.396(6) . ?
C2S H2SA 0.9800 . ?
C2S H2SB 0.9800 . ?
C2S H2SC 0.9800 . ?
C3 H3 0.9500 . ?
C3 C4 1.362(8) . ?
C3S C4S 1.472(8) . ?
C4 H4 0.9500 . ?
C4 C5 1.367(8) . ?
C4S H4SA 0.9800 . ?
C4S H4SB 0.9800 . ?
C4S H4SC 0.9800 . ?
C5 H5 0.9500 . ?
C5 C6 1.399(6) . ?
C5S C6S 1.442(7) . ?
C6 H6 0.9500 . ?
C6S H6SA 0.9800 . ?
C6S H6SB 0.9800 . ?
C6S H6SC 0.9800 . ?
C7 C8 1.406(5) . ?
C7 C12 1.398(5) . ?
C7S C8S 1.447(8) . ?
C8 H8 0.9500 . ?
C8 C9 1.393(6) . ?
C8S H8SA 0.9800 . ?
C8S H8SB 0.9800 . ?
C8S H8SC 0.9800 . ?
C9 H9 0.9500 . ?
C9 C10 1.382(6) . ?
C9S C10S 1.444(7) . ?
C10 H10 0.9500 . ?
C10 C11 1.388(6) . ?
C10S H10A 0.9800 . ?
C10S H10B 0.9800 . ?
C10S H10C 0.9800 . ?
C11 H11 0.9500 . ?
C11 C12 1.393(5) . ?
C11S C12S 1.455(7) . ?
C12 H12 0.9500 . ?
C12S H12A 0.9800 . ?
C12S H12B 0.9800 . ?
C12S H12C 0.9800 . ?
C13 C14 1.392(6) . ?
C13 C18 1.394(6) . ?
C14 H14 0.9500 . ?
C14 C15 1.387(6) . ?
C15 H15 0.9500 . ?
C15 C16 1.386(7) . ?
C16 H16 0.9500 . ?
C16 C17 1.381(7) . ?
C17 H17 0.9500 . ?
C17 C18 1.398(6) . ?
C18 H18 0.9500 . ?
C19 C20 1.383(6) . ?
C19 C24 1.381(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.382(8) . ?
C21 H21 0.9500 . ?
C21 C22 1.365(9) . ?
C22 H22 0.9500 . ?
C22 C23 1.365(9) . ?
C23 H23 0.9500 . ?
C23 C24 1.395(8) . ?
C24 H24 0.9500 . ?
C25 C26 1.398(6) . ?
C25 C30 1.392(6) . ?
C26 H26 0.9500 . ?
C26 C27 1.385(6) . ?
C27 H27 0.9500 . ?
C27 C28 1.381(7) . ?
C28 H28 0.9500 . ?
C28 C29 1.377(8) . ?
C29 H29 0.9500 . ?
C29 C30 1.392(6) . ?
C30 H30 0.9500 . ?
C31 C32 1.395(5) . ?
C31 C36 1.397(5) . ?
C32 H32 0.9500 . ?
C32 C33 1.391(6) . ?
C33 H33 0.9500 . ?
C33 C34 1.387(7) . ?
C34 H34 0.9500 . ?
C34 C35 1.379(7) . ?
C35 H35 0.9500 . ?
C35 C36 1.398(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.391(6) . ?
C37 C42 1.384(6) . ?
C38 H38 0.9500 . ?
C38 C39 1.398(7) . ?
C39 H39 0.9500 . ?
C39 C40 1.383(7) . ?
C40 H40 0.9500 . ?
C40 C41 1.357(7) . ?
C41 H41 0.9500 . ?
C41 C42 1.401(7) . ?
C42 H42 0.9500 . ?
C43 C44 1.390(6) . ?
C43 C48 1.397(6) . ?
C44 H44 0.9500 . ?
C44 C45 1.379(6) . ?
C45 H45 0.9500 . ?
C45 C46 1.382(8) . ?
C46 H46 0.9500 . ?
C46 C47 1.384(8) . ?
C47 H47 0.9500 . ?
C47 C48 1.395(6) . ?
C48 H48 0.9500 . ?
C49 C50 1.389(6) . ?
C49 C54 1.395(6) . ?
C50 H50 0.9500 . ?
C50 C51 1.404(6) . ?
C51 H51 0.9500 . ?
C51 C52 1.373(7) . ?
C52 H52 0.9500 . ?
C52 C53 1.393(7) . ?
C53 H53 0.9500 . ?
C53 C54 1.390(6) . ?
C54 H54 0.9500 . ?
C55 C56 1.402(6) . ?
C55 C60 1.385(6) . ?
C56 H56 0.9500 . ?
C56 C57 1.391(6) . ?
C57 H57 0.9500 . ?
C57 C58 1.380(8) . ?
C58 H58 0.9500 . ?
C58 C59 1.366(8) . ?
C59 H59 0.9500 . ?
C59 C60 1.406(7) . ?
C60 H60 0.9500 . ?
C61 C62 1.400(6) . ?
C61 C66 1.391(6) . ?
C62 H62 0.9500 . ?
C62 C63 1.376(7) . ?
C63 H63 0.9500 . ?
C63 C64 1.365(8) . ?
C64 H64 0.9500 . ?
C64 C65 1.377(8) . ?
C65 H65 0.9500 . ?
C65 C66 1.394(7) . ?
C66 H66 0.9500 . ?
C67 C68 1.399(5) . ?
C67 C72 1.395(5) . ?
C68 H68 0.9500 . ?
C68 C69 1.397(6) . ?
C69 H69 0.9500 . ?
C69 C70 1.379(6) . ?
C70 H70 0.9500 . ?
C70 C71 1.385(6) . ?
C71 H71 0.9500 . ?
C71 C72 1.397(5) . ?
C72 H72 0.9500 . ?
N7S C13S 1.128(8) . ?
C13S C14S 1.473(8) . ?
C14S H14A 0.9800 . ?
C14S H14B 0.9800 . ?
C14S H14C 0.9800 . ?
N8S C15S 1.132(8) . ?
C15S C16S 1.465(10) . ?
C16S H16A 0.9800 . ?
C16S H16B 0.9800 . ?
C16S H16C 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
Cu2 Cu1 Na1 167.47(4) . . ?
O13 Cu1 Cu2 134.97(8) . . ?
O13 Cu1 Na1 46.25(9) . . ?
O13 Cu1 O14 95.73(11) . . ?
O13 Cu1 O17 174.17(12) . . ?
O14 Cu1 Cu2 39.57(7) . . ?
O14 Cu1 Na1 140.63(8) . . ?
O14 Cu1 O17 78.69(11) . . ?
O17 Cu1 Cu2 39.70(8) . . ?
O17 Cu1 Na1 139.55(9) . . ?
O18 Cu1 Cu2 133.36(8) . . ?
O18 Cu1 Na1 45.72(8) . . ?
O18 Cu1 O13 91.15(11) . . ?
O18 Cu1 O14 172.84(11) . . ?
O18 Cu1 O17 94.49(11) . . ?
Cu1 Cu2 Na2 154.89(3) . . ?
O14 Cu2 Cu1 39.35(8) . . ?
O14 Cu2 Na2 135.35(8) . . ?
O14 Cu2 O17 78.66(11) . . ?
O15 Cu2 Cu1 134.91(8) . . ?
O15 Cu2 Na2 46.86(8) . . ?
O15 Cu2 O14 96.02(11) . . ?
O15 Cu2 O16 89.14(11) . . ?
O15 Cu2 O17 174.66(11) . . ?
O16 Cu2 Cu1 135.18(8) . . ?
O16 Cu2 Na2 48.13(8) . . ?
O16 Cu2 O14 174.30(12) . . ?
O16 Cu2 O17 96.20(11) . . ?
O17 Cu2 Cu1 39.88(8) . . ?
O17 Cu2 Na2 138.02(8) . . ?
Cu4 Cu3 Na3 149.97(3) . . ?
O19 Cu3 Cu4 134.72(8) . . ?
O19 Cu3 Na3 48.68(8) . . ?
O19 Cu3 O21 174.00(11) . . ?
O19 Cu3 O22 95.75(11) . . ?
O20 Cu3 Cu4 134.33(8) . . ?
O20 Cu3 Na3 50.23(8) . . ?
O20 Cu3 O19 90.10(12) . . ?
O20 Cu3 O21 95.81(11) . . ?
O20 Cu3 O22 173.22(12) . . ?
O21 Cu3 Cu4 39.27(7) . . ?
O21 Cu3 Na3 135.67(8) . . ?
O22 Cu3 Cu4 39.38(8) . . ?
O22 Cu3 Na3 132.80(9) . . ?
O22 Cu3 O21 78.29(11) . . ?
Cu3 Cu4 Na4 160.31(4) . . ?
O21 Cu4 Cu3 39.29(8) . . ?
O21 Cu4 Na4 139.91(8) . . ?
O21 Cu4 O22 77.80(11) . . ?
O22 Cu4 Cu3 38.87(7) . . ?
O22 Cu4 Na4 137.21(8) . . ?
O23 Cu4 Cu3 135.05(8) . . ?
O23 Cu4 Na4 48.08(8) . . ?
O23 Cu4 O21 96.17(11) . . ?
O23 Cu4 O22 173.91(11) . . ?
O24 Cu4 Cu3 133.96(8) . . ?
O24 Cu4 Na4 46.04(8) . . ?
O24 Cu4 O21 173.25(11) . . ?
O24 Cu4 O22 95.47(11) . . ?
O24 Cu4 O23 90.55(11) . . ?
O1 Si1 Na1 86.91(11) . . ?
O1 Si1 O12 106.91(14) . . ?
O1 Si1 C1 103.39(15) . . ?
O12 Si1 Na1 142.49(10) . . ?
O12 Si1 C1 108.49(15) . . ?
O13 Si1 Na1 33.59(10) . . ?
O13 Si1 O1 113.29(14) . . ?
O13 Si1 O12 111.44(14) . . ?
O13 Si1 C1 112.82(16) . . ?
C1 Si1 Na1 101.53(14) . . ?
O1 Si2 Na4 83.99(10) . . ?
O1 Si2 O2 106.83(14) . . ?
O1 Si2 C7 106.90(15) . . ?
O2 Si2 Na4 142.22(10) . . ?
O2 Si2 C7 107.17(15) . . ?
O24 Si2 Na4 35.11(10) . . ?
O24 Si2 O1 112.84(14) . . ?
O24 Si2 O2 111.21(14) . . ?
O24 Si2 C7 111.57(16) . . ?
C7 Si2 Na4 103.72(12) . . ?
O2 Si3 O3 105.74(14) . . ?
O2 Si3 C13 110.11(15) . . ?
O3 Si3 C13 109.21(16) . . ?
O22 Si3 O2 109.92(14) . . ?
O22 Si3 O3 110.61(14) . . ?
O22 Si3 C13 111.10(16) . . ?
O3 Si4 Na3 139.07(10) . . ?
O3 Si4 C19 106.28(15) . . ?
O4 Si4 Na3 79.50(10) . . ?
O4 Si4 O3 105.78(14) . . ?
O4 Si4 C19 105.38(16) . . ?
O19 Si4 Na3 37.07(10) . . ?
O19 Si4 O3 111.44(14) . . ?
O19 Si4 O4 113.09(15) . . ?
O19 Si4 C19 114.22(16) . . ?
C19 Si4 Na3 111.32(12) . . ?
O4 Si5 Na1 89.17(11) . . ?
O4 Si5 O5 106.30(14) . . ?
O4 Si5 C25 104.43(16) . . ?
O5 Si5 Na1 142.67(10) . . ?
O5 Si5 C25 109.57(15) . . ?
O18 Si5 Na1 33.95(10) . . ?
O18 Si5 O4 114.25(14) . . ?
O18 Si5 O5 110.34(14) . . ?
O18 Si5 C25 111.65(16) . . ?
C25 Si5 Na1 98.60(13) . . ?
O5 Si6 Na3 52.38(9) . . ?
O5 Si6 C31 110.73(15) . . ?
O6 Si6 Na3 55.59(10) . . ?
O6 Si6 O5 104.15(13) . . ?
O6 Si6 C31 109.34(15) . . ?
O17 Si6 Na3 107.47(11) . . ?
O17 Si6 O5 109.15(14) . . ?
O17 Si6 O6 111.54(14) . . ?
O17 Si6 C31 111.69(15) . . ?
C31 Si6 Na3 140.80(12) . . ?
O6 Si7 Na2 139.29(10) . . ?
O6 Si7 C37 109.83(15) . . ?
O7 Si7 Na2 81.69(11) . . ?
O7 Si7 O6 105.06(14) . . ?
O7 Si7 C37 105.26(14) . . ?
O16 Si7 Na2 36.28(10) . . ?
O16 Si7 O6 111.13(13) . . ?
O16 Si7 O7 113.89(14) . . ?
O16 Si7 C37 111.33(16) . . ?
C37 Si7 Na2 106.68(12) . . ?
O7 Si8 Na3 77.28(10) . . ?
O7 Si8 O8 107.00(14) . . ?
O7 Si8 C43 104.08(15) . . ?
O8 Si8 Na3 136.51(10) . . ?
O8 Si8 C43 108.52(15) . . ?
O20 Si8 Na3 37.79(10) . . ?
O20 Si8 O7 112.72(14) . . ?
O20 Si8 O8 110.55(14) . . ?
O20 Si8 C43 113.56(16) . . ?
C43 Si8 Na3 112.25(12) . . ?
O8 Si9 Na2 57.34(9) . . ?
O8 Si9 C49 110.65(14) . . ?
O9 Si9 Na2 50.80(9) . . ?
O9 Si9 O8 104.43(14) . . ?
O9 Si9 C49 110.05(15) . . ?
O21 Si9 Na2 107.70(10) . . ?
O21 Si9 O8 110.27(14) . . ?
O21 Si9 O9 110.27(13) . . ?
O21 Si9 C49 110.99(16) . . ?
C49 Si9 Na2 141.13(12) . . ?
O9 Si10 Na4 139.85(10) . . ?
O9 Si10 C55 108.32(14) . . ?
O10 Si10 Na4 80.42(10) . . ?
O10 Si10 O9 106.75(13) . . ?
O10 Si10 C55 104.50(14) . . ?
O23 Si10 Na4 35.78(10) . . ?
O23 Si10 O9 111.51(14) . . ?
O23 Si10 O10 112.08(14) . . ?
O23 Si10 C55 113.23(16) . . ?
C55 Si10 Na4 107.75(12) . . ?
O10 Si11 Na2 79.69(10) . . ?
O10 Si11 O11 106.10(13) . . ?
O10 Si11 C61 106.32(16) . . ?
O11 Si11 Na2 140.01(10) . . ?
O11 Si11 C61 109.99(15) . . ?
O15 Si11 Na2 37.51(9) . . ?
O15 Si11 O10 113.10(14) . . ?
O15 Si11 O11 110.97(14) . . ?
O15 Si11 C61 110.19(16) . . ?
C61 Si11 Na2 105.83(12) . . ?
O11 Si12 Na4 58.00(9) . . ?
O11 Si12 C67 110.23(15) . . ?
O12 Si12 Na4 52.82(9) . . ?
O12 Si12 O11 106.65(14) . . ?
O12 Si12 C67 109.72(15) . . ?
O14 Si12 Na4 106.36(10) . . ?
O14 Si12 O11 109.67(13) . . ?
O14 Si12 O12 109.83(14) . . ?
O14 Si12 C67 110.66(15) . . ?
C67 Si12 Na4 142.87(12) . . ?
Cu1 Na1 Si1 58.89(4) . . ?
Cu1 Na1 Si5 59.39(4) . . ?
Si5 Na1 Si1 117.66(6) . . ?
O1W Na1 Cu1 133.46(12) . . ?
O1W Na1 Si1 126.47(12) . . ?
O1W Na1 Si5 91.15(11) . . ?
O1W Na1 N1S 97.47(15) . . ?
O13 Na1 Cu1 37.84(7) . . ?
O13 Na1 Si1 22.88(7) . . ?
O13 Na1 Si5 97.20(8) . . ?
O13 Na1 O1W 142.92(15) . . ?
O13 Na1 N1S 111.72(16) . . ?
O18 Na1 Cu1 37.44(7) . . ?
O18 Na1 Si1 96.32(9) . . ?
O18 Na1 Si5 23.28(7) . . ?
O18 Na1 O1W 112.68(14) . . ?
O18 Na1 O13 74.67(11) . . ?
O18 Na1 N1S 116.75(16) . . ?
N1S Na1 Cu1 126.23(13) . . ?
N1S Na1 Si1 108.50(15) . . ?
N1S Na1 Si5 113.65(15) . . ?
Cu2 Na2 Si7 58.02(3) . . ?
Cu2 Na2 Si9 88.90(4) . . ?
Cu2 Na2 Si11 58.66(3) . . ?
Si9 Na2 Si7 91.80(4) . . ?
Si9 Na2 Si11 94.53(4) . . ?
Si11 Na2 Si7 116.13(4) . . ?
O8 Na2 Cu2 95.36(7) . . ?
O8 Na2 Si7 70.62(6) . . ?
O8 Na2 Si9 30.31(6) . . ?
O8 Na2 Si11 122.96(7) . . ?
O9 Na2 Cu2 95.29(7) . . ?
O9 Na2 Si7 119.80(8) . . ?
O9 Na2 Si9 29.89(6) . . ?
O9 Na2 Si11 73.28(6) . . ?
O9 Na2 O8 58.61(8) . . ?
O15 Na2 Cu2 36.32(7) . . ?
O15 Na2 Si7 92.09(8) . . ?
O15 Na2 Si9 100.76(8) . . ?
O15 Na2 Si11 24.50(7) . . ?
O15 Na2 O8 121.63(10) . . ?
O15 Na2 O9 88.81(10) . . ?
O15 Na2 O16 69.00(10) . . ?
O15 Na2 N2S 95.36(12) . . ?
O15 Na2 N3S 146.32(14) . . ?
O16 Na2 Cu2 36.71(6) . . ?
O16 Na2 Si7 23.25(6) . . ?
O16 Na2 Si9 98.43(8) . . ?
O16 Na2 Si11 93.29(7) . . ?
O16 Na2 O8 86.09(9) . . ?
O16 Na2 O9 119.64(10) . . ?
O16 Na2 N2S 147.85(13) . . ?
O16 Na2 N3S 93.38(13) . . ?
N2S Na2 Cu2 131.34(11) . . ?
N2S Na2 Si7 152.77(11) . . ?
N2S Na2 Si9 112.34(10) . . ?
N2S Na2 Si11 75.80(10) . . ?
N2S Na2 O8 125.36(12) . . ?
N2S Na2 O9 86.57(12) . . ?
N3S Na2 Cu2 129.68(11) . . ?
N3S Na2 Si7 74.78(11) . . ?
N3S Na2 Si9 110.36(11) . . ?
N3S Na2 Si11 152.93(12) . . ?
N3S Na2 O8 83.67(12) . . ?
N3S Na2 O9 124.73(13) . . ?
N3S Na2 N2S 84.74(14) . . ?
Cu3 Na3 Si4 59.70(3) . . ?
Cu3 Na3 Si6 91.93(4) . . ?
Cu3 Na3 Si8 59.21(3) . . ?
Si4 Na3 Si8 118.16(5) . . ?
Si6 Na3 Si4 96.01(4) . . ?
Si6 Na3 Si8 94.64(5) . . ?
O5 Na3 Cu3 97.79(7) . . ?
O5 Na3 Si4 73.86(7) . . ?
O5 Na3 Si6 30.18(6) . . ?
O5 Na3 Si8 123.02(8) . . ?
O5 Na3 O6 58.85(8) . . ?
O5 Na3 N4S 76.46(11) . . ?
O6 Na3 Cu3 98.37(7) . . ?
O6 Na3 Si4 124.81(7) . . ?
O6 Na3 Si6 30.33(6) . . ?
O6 Na3 Si8 73.04(7) . . ?
O6 Na3 N4S 107.25(12) . . ?
O19 Na3 Cu3 38.38(7) . . ?
O19 Na3 Si4 24.52(7) . . ?
O19 Na3 Si6 105.12(9) . . ?
O19 Na3 Si8 94.37(8) . . ?
O19 Na3 O5 91.48(10) . . ?
O19 Na3 O6 126.73(10) . . ?
O19 Na3 O20 70.40(10) . . ?
O19 Na3 N4S 106.63(13) . . ?
O19 Na3 N5S 127.19(16) . . ?
O20 Na3 Cu3 38.09(7) . . ?
O20 Na3 Si4 94.61(8) . . ?
O20 Na3 Si6 104.03(8) . . ?
O20 Na3 Si8 24.26(7) . . ?
O20 Na3 O5 125.20(10) . . ?
O20 Na3 O6 90.93(10) . . ?
O20 Na3 N4S 157.59(13) . . ?
O20 Na3 N5S 88.20(13) . . ?
N4S Na3 Cu3 144.93(11) . . ?
N4S Na3 Si4 85.79(11) . . ?
N4S Na3 Si6 98.19(10) . . ?
N4S Na3 Si8 151.44(11) . . ?
N5S Na3 Cu3 122.98(12) . . ?
N5S Na3 Si4 134.72(14) . . ?
N5S Na3 Si6 127.09(14) . . ?
N5S Na3 Si8 75.92(12) . . ?
N5S Na3 O5 137.55(14) . . ?
N5S Na3 O6 100.26(15) . . ?
N5S Na3 N4S 75.98(15) . . ?
Cu4 Na4 Si2 58.55(3) . . ?
Cu4 Na4 Si10 57.73(3) . . ?
Cu4 Na4 Si12 84.20(4) . . ?
Si2 Na4 Si10 116.18(5) . . ?
Si2 Na4 Si12 88.58(4) . . ?
Si10 Na4 Si12 88.40(4) . . ?
O2W Na4 Cu4 170.02(15) . . ?
O2W Na4 Si2 115.28(16) . . ?
O2W Na4 Si10 128.27(16) . . ?
O2W Na4 Si12 87.90(11) . . ?
O2W Na4 O11 85.02(12) . . ?
O2W Na4 O12 79.32(13) . . ?
O2W Na4 O23 150.64(18) . . ?
O2W Na4 N6S 77.65(15) . . ?
O11 Na4 Cu4 90.77(6) . . ?
O11 Na4 Si2 114.82(7) . . ?
O11 Na4 Si10 69.28(6) . . ?
O11 Na4 Si12 27.79(5) . . ?
O12 Na4 Cu4 90.89(7) . . ?
O12 Na4 Si2 69.58(6) . . ?
O12 Na4 Si10 114.23(7) . . ?
O12 Na4 Si12 27.41(5) . . ?
O12 Na4 O11 53.67(8) . . ?
O23 Na4 Cu4 36.82(7) . . ?
O23 Na4 Si2 94.06(8) . . ?
O23 Na4 Si10 23.05(7) . . ?
O23 Na4 Si12 94.36(8) . . ?
O23 Na4 O11 83.60(9) . . ?
O23 Na4 O12 114.36(10) . . ?
O23 Na4 N6S 96.12(13) . . ?
O24 Na4 Cu4 36.48(7) . . ?
O24 Na4 Si2 23.39(6) . . ?
O24 Na4 Si10 93.29(8) . . ?
O24 Na4 Si12 92.77(8) . . ?
O24 Na4 O2W 138.42(18) . . ?
O24 Na4 O11 112.99(10) . . ?
O24 Na4 O12 82.47(9) . . ?
O24 Na4 O23 70.80(10) . . ?
O24 Na4 N6S 100.93(15) . . ?
N6S Na4 Cu4 110.62(11) . . ?
N6S Na4 Si2 101.47(14) . . ?
N6S Na4 Si10 97.05(12) . . ?
N6S Na4 Si12 164.90(12) . . ?
N6S Na4 O11 143.67(15) . . ?
N6S Na4 O12 148.39(13) . . ?
Si2 O1 Si1 135.85(17) . . ?
Na1 O1W H1WA 109.9 . . ?
Na1 O1W H1WB 110.0 . . ?
H1WA O1W H1WB 109.0 . . ?
Si3 O2 Si2 127.58(17) . . ?
Na4 O2W H2WA 110.7 . . ?
Na4 O2W H2WB 110.7 . . ?
H2WA O2W H2WB 108.2 . . ?
Si3 O3 Si4 128.64(16) . . ?
Si5 O4 Si4 140.63(18) . . ?
Si5 O5 Na3 119.82(13) . . ?
Si6 O5 Si5 127.71(16) . . ?
Si6 O5 Na3 97.45(12) . . ?
Si6 O6 Si7 128.30(16) . . ?
Si6 O6 Na3 94.08(12) . . ?
Si7 O6 Na3 117.04(12) . . ?
Si7 O7 Si8 136.08(17) . . ?
Si8 O8 Na2 119.71(12) . . ?
Si9 O8 Si8 128.88(17) . . ?
Si9 O8 Na2 92.34(11) . . ?
Si9 O9 Si10 126.18(16) . . ?
Si9 O9 Na2 99.32(12) . . ?
Si10 O9 Na2 120.09(12) . . ?
Si11 O10 Si10 133.98(17) . . ?
Si11 O11 Na4 114.91(11) . . ?
Si12 O11 Si11 130.03(16) . . ?
Si12 O11 Na4 94.20(11) . . ?
Si1 O12 Na4 119.02(12) . . ?
Si12 O12 Si1 126.42(16) . . ?
Si12 O12 Na4 99.77(12) . . ?
Cu1 O13 Na1 95.90(11) . . ?
Si1 O13 Cu1 132.56(16) . . ?
Si1 O13 Na1 123.53(15) . . ?
Cu1 O14 Cu2 101.08(12) . . ?
Si12 O14 Cu1 128.21(15) . . ?
Si12 O14 Cu2 130.25(16) . . ?
Cu2 O15 Na2 96.82(11) . . ?
Si11 O15 Cu2 134.83(16) . . ?
Si11 O15 Na2 117.99(14) . . ?
Cu2 O16 Na2 95.16(11) . . ?
Si7 O16 Cu2 135.00(16) . . ?
Si7 O16 Na2 120.48(14) . . ?
Cu2 O17 Cu1 100.43(12) . . ?
Si6 O17 Cu1 130.06(16) . . ?
Si6 O17 Cu2 129.48(16) . . ?
Cu1 O18 Na1 96.85(12) . . ?
Si5 O18 Cu1 134.50(16) . . ?
Si5 O18 Na1 122.78(16) . . ?
Cu3 O19 Na3 92.93(11) . . ?
Si4 O19 Cu3 133.41(16) . . ?
Si4 O19 Na3 118.41(15) . . ?
Cu3 O20 Na3 91.68(11) . . ?
Si8 O20 Cu3 134.60(16) . . ?
Si8 O20 Na3 117.95(14) . . ?
Cu4 O21 Cu3 101.44(12) . . ?
Si9 O21 Cu3 129.54(15) . . ?
Si9 O21 Cu4 128.87(16) . . ?
Cu3 O22 Cu4 101.76(12) . . ?
Si3 O22 Cu3 128.69(16) . . ?
Si3 O22 Cu4 127.48(15) . . ?
Cu4 O23 Na4 95.10(11) . . ?
Si10 O23 Cu4 133.64(16) . . ?
Si10 O23 Na4 121.17(15) . . ?
Cu4 O24 Na4 97.48(11) . . ?
Si2 O24 Cu4 134.94(16) . . ?
Si2 O24 Na4 121.49(14) . . ?
C1S N1S Na1 165.3(4) . . ?
C3S N2S Na2 168.6(4) . . ?
C5S N3S Na2 174.1(4) . . ?
C7S N4S Na3 93.3(4) . . ?
C9S N5S Na3 126.9(4) . . ?
C11S N6S Na4 177.4(5) . . ?
C2 C1 Si1 122.5(3) . . ?
C6 C1 Si1 119.3(3) . . ?
C6 C1 C2 118.2(4) . . ?
N1S C1S C2S 179.6(8) . . ?
C1 C2 H2 119.8 . . ?
C1 C2 C3 120.5(4) . . ?
C3 C2 H2 119.8 . . ?
C1S C2S H2SA 109.5 . . ?
C1S C2S H2SB 109.5 . . ?
C1S C2S H2SC 109.5 . . ?
H2SA C2S H2SB 109.5 . . ?
H2SA C2S H2SC 109.5 . . ?
H2SB C2S H2SC 109.5 . . ?
C2 C3 H3 119.8 . . ?
C4 C3 C2 120.4(4) . . ?
C4 C3 H3 119.8 . . ?
N2S C3S C4S 178.8(5) . . ?
C3 C4 H4 119.9 . . ?
C3 C4 C5 120.2(4) . . ?
C5 C4 H4 119.9 . . ?
C3S C4S H4SA 109.5 . . ?
C3S C4S H4SB 109.5 . . ?
C3S C4S H4SC 109.5 . . ?
H4SA C4S H4SB 109.5 . . ?
H4SA C4S H4SC 109.5 . . ?
H4SB C4S H4SC 109.5 . . ?
C4 C5 H5 119.9 . . ?
C4 C5 C6 120.1(4) . . ?
C6 C5 H5 119.9 . . ?
N3S C5S C6S 178.7(6) . . ?
C1 C6 C5 120.7(4) . . ?
C1 C6 H6 119.7 . . ?
C5 C6 H6 119.7 . . ?
C5S C6S H6SA 109.5 . . ?
C5S C6S H6SB 109.5 . . ?
C5S C6S H6SC 109.5 . . ?
H6SA C6S H6SB 109.5 . . ?
H6SA C6S H6SC 109.5 . . ?
H6SB C6S H6SC 109.5 . . ?
C8 C7 Si2 118.6(3) . . ?
C12 C7 Si2 124.1(3) . . ?
C12 C7 C8 117.2(3) . . ?
N4S C7S C8S 178.7(6) . . ?
C7 C8 H8 119.1 . . ?
C9 C8 C7 121.8(4) . . ?
C9 C8 H8 119.1 . . ?
C7S C8S H8SA 109.5 . . ?
C7S C8S H8SB 109.5 . . ?
C7S C8S H8SC 109.5 . . ?
H8SA C8S H8SB 109.5 . . ?
H8SA C8S H8SC 109.5 . . ?
H8SB C8S H8SC 109.5 . . ?
C8 C9 H9 120.2 . . ?
C10 C9 C8 119.7(4) . . ?
C10 C9 H9 120.2 . . ?
N5S C9S C10S 179.9(7) . . ?
C9 C10 H10 120.1 . . ?
C9 C10 C11 119.8(4) . . ?
C11 C10 H10 120.1 . . ?
C9S C10S H10A 109.5 . . ?
C9S C10S H10B 109.5 . . ?
C9S C10S H10C 109.5 . . ?
H10A C10S H10B 109.5 . . ?
H10A C10S H10C 109.5 . . ?
H10B C10S H10C 109.5 . . ?
C10 C11 H11 119.8 . . ?
C10 C11 C12 120.3(4) . . ?
C12 C11 H11 119.8 . . ?
N6S C11S C12S 178.8(6) . . ?
C7 C12 H12 119.4 . . ?
C11 C12 C7 121.2(3) . . ?
C11 C12 H12 119.4 . . ?
C11S C12S H12A 109.5 . . ?
C11S C12S H12B 109.5 . . ?
C11S C12S H12C 109.5 . . ?
H12A C12S H12B 109.5 . . ?
H12A C12S H12C 109.5 . . ?
H12B C12S H12C 109.5 . . ?
C14 C13 Si3 121.6(3) . . ?
C14 C13 C18 117.7(3) . . ?
C18 C13 Si3 120.6(3) . . ?
C13 C14 H14 119.1 . . ?
C15 C14 C13 121.8(4) . . ?
C15 C14 H14 119.1 . . ?
C14 C15 H15 120.1 . . ?
C16 C15 C14 119.8(4) . . ?
C16 C15 H15 120.1 . . ?
C15 C16 H16 120.3 . . ?
C17 C16 C15 119.5(4) . . ?
C17 C16 H16 120.3 . . ?
C16 C17 H17 119.7 . . ?
C16 C17 C18 120.5(4) . . ?
C18 C17 H17 119.7 . . ?
C13 C18 C17 120.6(4) . . ?
C13 C18 H18 119.7 . . ?
C17 C18 H18 119.7 . . ?
C20 C19 Si4 122.0(3) . . ?
C24 C19 Si4 120.6(3) . . ?
C24 C19 C20 117.4(4) . . ?
C19 C20 H20 119.4 . . ?
C21 C20 C19 121.2(5) . . ?
C21 C20 H20 119.4 . . ?
C20 C21 H21 119.6 . . ?
C22 C21 C20 120.8(5) . . ?
C22 C21 H21 119.6 . . ?
C21 C22 H22 120.4 . . ?
C21 C22 C23 119.3(5) . . ?
C23 C22 H22 120.4 . . ?
C22 C23 H23 119.9 . . ?
C22 C23 C24 120.2(6) . . ?
C24 C23 H23 119.9 . . ?
C19 C24 C23 121.2(5) . . ?
C19 C24 H24 119.4 . . ?
C23 C24 H24 119.4 . . ?
C26 C25 Si5 121.3(3) . . ?
C30 C25 Si5 120.9(3) . . ?
C30 C25 C26 117.8(4) . . ?
C25 C26 H26 119.6 . . ?
C27 C26 C25 120.9(4) . . ?
C27 C26 H26 119.6 . . ?
C26 C27 H27 119.8 . . ?
C28 C27 C26 120.4(4) . . ?
C28 C27 H27 119.8 . . ?
C27 C28 H28 120.1 . . ?
C29 C28 C27 119.8(4) . . ?
C29 C28 H28 120.1 . . ?
C28 C29 H29 120.0 . . ?
C28 C29 C30 119.9(4) . . ?
C30 C29 H29 120.0 . . ?
C25 C30 C29 121.2(4) . . ?
C25 C30 H30 119.4 . . ?
C29 C30 H30 119.4 . . ?
C32 C31 Si6 120.6(3) . . ?
C32 C31 C36 117.6(3) . . ?
C36 C31 Si6 121.8(3) . . ?
C31 C32 H32 119.2 . . ?
C33 C32 C31 121.6(4) . . ?
C33 C32 H32 119.2 . . ?
C32 C33 H33 120.1 . . ?
C34 C33 C32 119.7(4) . . ?
C34 C33 H33 120.1 . . ?
C33 C34 H34 120.0 . . ?
C35 C34 C33 120.0(4) . . ?
C35 C34 H34 120.0 . . ?
C34 C35 H35 120.0 . . ?
C34 C35 C36 119.9(4) . . ?
C36 C35 H35 120.0 . . ?
C31 C36 C35 121.2(4) . . ?
C31 C36 H36 119.4 . . ?
C35 C36 H36 119.4 . . ?
C38 C37 Si7 121.4(3) . . ?
C42 C37 Si7 120.5(3) . . ?
C42 C37 C38 118.0(4) . . ?
C37 C38 H38 119.9 . . ?
C37 C38 C39 120.2(4) . . ?
C39 C38 H38 119.9 . . ?
C38 C39 H39 119.7 . . ?
C40 C39 C38 120.5(4) . . ?
C40 C39 H39 119.7 . . ?
C39 C40 H40 120.2 . . ?
C41 C40 C39 119.7(4) . . ?
C41 C40 H40 120.2 . . ?
C40 C41 H41 120.0 . . ?
C40 C41 C42 120.1(4) . . ?
C42 C41 H41 120.0 . . ?
C37 C42 C41 121.4(4) . . ?
C37 C42 H42 119.3 . . ?
C41 C42 H42 119.3 . . ?
C44 C43 Si8 121.1(3) . . ?
C44 C43 C48 117.7(4) . . ?
C48 C43 Si8 121.2(3) . . ?
C43 C44 H44 119.1 . . ?
C45 C44 C43 121.9(4) . . ?
C45 C44 H44 119.1 . . ?
C44 C45 H45 120.1 . . ?
C44 C45 C46 119.7(5) . . ?
C46 C45 H45 120.1 . . ?
C45 C46 H46 120.0 . . ?
C45 C46 C47 120.0(4) . . ?
C47 C46 H46 120.0 . . ?
C46 C47 H47 120.1 . . ?
C46 C47 C48 119.7(4) . . ?
C48 C47 H47 120.1 . . ?
C43 C48 H48 119.6 . . ?
C47 C48 C43 120.9(4) . . ?
C47 C48 H48 119.6 . . ?
C50 C49 Si9 120.7(3) . . ?
C50 C49 C54 117.7(3) . . ?
C54 C49 Si9 121.5(3) . . ?
C49 C50 H50 119.4 . . ?
C49 C50 C51 121.1(4) . . ?
C51 C50 H50 119.4 . . ?
C50 C51 H51 120.0 . . ?
C52 C51 C50 120.1(4) . . ?
C52 C51 H51 120.0 . . ?
C51 C52 H52 120.1 . . ?
C51 C52 C53 119.8(4) . . ?
C53 C52 H52 120.1 . . ?
C52 C53 H53 120.1 . . ?
C54 C53 C52 119.7(4) . . ?
C54 C53 H53 120.1 . . ?
C49 C54 H54 119.2 . . ?
C53 C54 C49 121.5(4) . . ?
C53 C54 H54 119.2 . . ?
C56 C55 Si10 119.6(3) . . ?
C60 C55 Si10 122.1(3) . . ?
C60 C55 C56 118.1(4) . . ?
C55 C56 H56 119.4 . . ?
C57 C56 C55 121.1(4) . . ?
C57 C56 H56 119.4 . . ?
C56 C57 H57 120.2 . . ?
C58 C57 C56 119.7(4) . . ?
C58 C57 H57 120.2 . . ?
C57 C58 H58 119.9 . . ?
C59 C58 C57 120.3(4) . . ?
C59 C58 H58 119.9 . . ?
C58 C59 H59 119.8 . . ?
C58 C59 C60 120.4(4) . . ?
C60 C59 H59 119.8 . . ?
C55 C60 C59 120.4(4) . . ?
C55 C60 H60 119.8 . . ?
C59 C60 H60 119.8 . . ?
C62 C61 Si11 120.3(3) . . ?
C66 C61 Si11 123.6(3) . . ?
C66 C61 C62 116.0(4) . . ?
C61 C62 H62 118.7 . . ?
C63 C62 C61 122.6(4) . . ?
C63 C62 H62 118.7 . . ?
C62 C63 H63 120.2 . . ?
C64 C63 C62 119.7(4) . . ?
C64 C63 H63 120.2 . . ?
C63 C64 H64 119.9 . . ?
C63 C64 C65 120.2(4) . . ?
C65 C64 H64 119.9 . . ?
C64 C65 H65 120.1 . . ?
C64 C65 C66 119.7(5) . . ?
C66 C65 H65 120.1 . . ?
C61 C66 C65 121.7(4) . . ?
C61 C66 H66 119.2 . . ?
C65 C66 H66 119.2 . . ?
C68 C67 Si12 119.2(3) . . ?
C72 C67 Si12 123.1(3) . . ?
C72 C67 C68 117.7(3) . . ?
C67 C68 H68 119.3 . . ?
C69 C68 C67 121.3(4) . . ?
C69 C68 H68 119.3 . . ?
C68 C69 H69 120.1 . . ?
C70 C69 C68 119.9(4) . . ?
C70 C69 H69 120.1 . . ?
C69 C70 H70 120.0 . . ?
C69 C70 C71 119.9(4) . . ?
C71 C70 H70 120.0 . . ?
C70 C71 H71 119.9 . . ?
C70 C71 C72 120.1(4) . . ?
C72 C71 H71 119.9 . . ?
C67 C72 C71 121.0(4) . . ?
C67 C72 H72 119.5 . . ?
C71 C72 H72 119.5 . . ?
N7S C13S C14S 179.4(8) . . ?
C13S C14S H14A 109.5 . . ?
C13S C14S H14B 109.5 . . ?
C13S C14S H14C 109.5 . . ?
H14A C14S H14B 109.5 . . ?
H14A C14S H14C 109.5 . . ?
H14B C14S H14C 109.5 . . ?
N8S C15S C16S 179.5(7) . . ?
C15S C16S H16A 109.5 . . ?
C15S C16S H16B 109.5 . . ?
C15S C16S H16C 109.5 . . ?
H16A C16S H16B 109.5 . . ?
H16A C16S H16C 109.5 . . ?
H16B C16S H16C 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
Cu1 Cu2 O15 Si11 -3.1(3) . . . . ?
Cu1 Cu2 O15 Na2 -144.90(6) . . . . ?
Cu3 Cu4 O24 Si2 1.4(3) . . . . ?
Cu3 Cu4 O24 Na4 152.52(6) . . . . ?
Cu4 Cu3 O20 Si8 6.2(3) . . . . ?
Cu4 Cu3 O20 Na3 139.61(7) . . . . ?
Si1 C1 C2 C3 -175.5(3) . . . . ?
Si1 C1 C6 C5 176.1(4) . . . . ?
Si2 C7 C8 C9 176.1(3) . . . . ?
Si2 C7 C12 C11 -176.3(3) . . . . ?
Si3 C13 C14 C15 -175.5(3) . . . . ?
Si3 C13 C18 C17 175.8(3) . . . . ?
Si4 C19 C20 C21 -175.9(4) . . . . ?
Si4 C19 C24 C23 175.8(6) . . . . ?
Si5 C25 C26 C27 179.9(3) . . . . ?
Si5 C25 C30 C29 179.9(4) . . . . ?
Si6 C31 C32 C33 -179.5(3) . . . . ?
Si6 C31 C36 C35 179.8(3) . . . . ?
Si7 C37 C38 C39 176.8(4) . . . . ?
Si7 C37 C42 C41 -176.3(4) . . . . ?
Si8 C43 C44 C45 179.3(4) . . . . ?
Si8 C43 C48 C47 180.0(4) . . . . ?
Si9 C49 C50 C51 -178.9(3) . . . . ?
Si9 C49 C54 C53 179.9(4) . . . . ?
Si10 C55 C56 C57 -173.3(3) . . . . ?
Si10 C55 C60 C59 172.8(3) . . . . ?
Si11 C61 C62 C63 179.8(4) . . . . ?
Si11 C61 C66 C65 -179.4(4) . . . . ?
Si12 C67 C68 C69 178.9(3) . . . . ?
Si12 C67 C72 C71 -179.5(3) . . . . ?
Na1 Si1 O1 Si2 -82.4(2) . . . . ?
Na1 Si1 O12 Si12 -31.4(3) . . . . ?
Na1 Si1 O12 Na4 99.19(17) . . . . ?
Na1 Si1 O13 Cu1 140.9(3) . . . . ?
Na1 Si1 C1 C2 27.9(3) . . . . ?
Na1 Si1 C1 C6 -148.3(3) . . . . ?
Na1 Si5 O4 Si4 84.2(3) . . . . ?
Na1 Si5 O5 Si6 28.9(3) . . . . ?
Na1 Si5 O5 Na3 -100.25(17) . . . . ?
Na1 Si5 O18 Cu1 -146.3(3) . . . . ?
Na1 Si5 C25 C26 133.3(3) . . . . ?
Na1 Si5 C25 C30 -46.6(3) . . . . ?
Na2 Cu2 O15 Si11 141.7(3) . . . . ?
Na2 Si7 O6 Si6 -43.2(3) . . . . ?
Na2 Si7 O6 Na3 77.16(17) . . . . ?
Na2 Si7 O7 Si8 -61.9(2) . . . . ?
Na2 Si7 O16 Cu2 137.4(3) . . . . ?
Na2 Si7 C37 C38 -129.8(3) . . . . ?
Na2 Si7 C37 C42 49.5(4) . . . . ?
Na2 Si9 O8 Si8 132.1(2) . . . . ?
Na2 Si9 O9 Si10 -138.5(2) . . . . ?
Na2 Si9 O21 Cu3 -95.28(18) . . . . ?
Na2 Si9 O21 Cu4 90.01(18) . . . . ?
Na2 Si9 C49 C50 153.4(2) . . . . ?
Na2 Si9 C49 C54 -24.3(4) . . . . ?
Na2 Si11 O10 Si10 61.5(2) . . . . ?
Na2 Si11 O11 Si12 41.4(3) . . . . ?
Na2 Si11 O11 Na4 -78.31(17) . . . . ?
Na2 Si11 O15 Cu2 -135.9(3) . . . . ?
Na2 Si11 C61 C62 -84.0(3) . . . . ?
Na2 Si11 C61 C66 93.7(3) . . . . ?
Na3 Cu3 O20 Si8 -133.4(3) . . . . ?
Na3 Si4 O3 Si3 33.3(3) . . . . ?
Na3 Si4 O4 Si5 57.8(3) . . . . ?
Na3 Si4 O19 Cu3 -126.3(3) . . . . ?
Na3 Si4 C19 C20 -73.4(4) . . . . ?
Na3 Si4 C19 C24 109.5(4) . . . . ?
Na3 Si6 O5 Si5 -137.3(2) . . . . ?
Na3 Si6 O6 Si7 129.6(2) . . . . ?
Na3 Si6 O17 Cu1 92.20(19) . . . . ?
Na3 Si6 O17 Cu2 -90.12(19) . . . . ?
Na3 Si6 C31 C32 -129.0(3) . . . . ?
Na3 Si6 C31 C36 51.9(4) . . . . ?
Na3 Si8 O7 Si7 -69.3(2) . . . . ?
Na3 Si8 O8 Si9 -45.2(2) . . . . ?
Na3 Si8 O8 Na2 76.19(18) . . . . ?
Na3 Si8 O20 Cu3 124.7(3) . . . . ?
Na3 Si8 C43 C44 -81.7(4) . . . . ?
Na3 Si8 C43 C48 98.1(3) . . . . ?
Na4 Cu4 O24 Si2 -151.1(3) . . . . ?
Na4 Si2 O1 Si1 -62.5(2) . . . . ?
Na4 Si2 O2 Si3 -35.5(3) . . . . ?
Na4 Si2 O24 Cu4 145.8(3) . . . . ?
Na4 Si2 C7 C8 78.5(3) . . . . ?
Na4 Si2 C7 C12 -105.0(3) . . . . ?
Na4 Si10 O9 Si9 47.8(2) . . . . ?
Na4 Si10 O9 Na2 -83.12(18) . . . . ?
Na4 Si10 O10 Si11 74.1(2) . . . . ?
Na4 Si10 O23 Cu4 -136.1(3) . . . . ?
Na4 Si10 C55 C56 152.3(3) . . . . ?
Na4 Si10 C55 C60 -23.0(3) . . . . ?
Na4 Si12 O11 Si11 -127.8(2) . . . . ?
Na4 Si12 O12 Si1 137.6(2) . . . . ?
Na4 Si12 O14 Cu1 -95.92(17) . . . . ?
Na4 Si12 O14 Cu2 93.38(18) . . . . ?
Na4 Si12 C67 C68 -140.6(3) . . . . ?
Na4 Si12 C67 C72 37.8(4) . . . . ?
O1 Si1 O12 Si12 -139.06(18) . . . . ?
O1 Si1 O12 Na4 -8.48(17) . . . . ?
O1 Si1 O13 Cu1 99.8(2) . . . . ?
O1 Si1 O13 Na1 -41.0(2) . . . . ?
O1 Si1 C1 C2 117.4(3) . . . . ?
O1 Si1 C1 C6 -58.8(4) . . . . ?
O1 Si2 O2 Si3 -137.72(18) . . . . ?
O1 Si2 O24 Cu4 108.6(2) . . . . ?
O1 Si2 O24 Na4 -37.2(2) . . . . ?
O1 Si2 C7 C8 166.3(3) . . . . ?
O1 Si2 C7 C12 -17.2(4) . . . . ?
O2 Si2 O1 Si1 80.4(3) . . . . ?
O2 Si2 O24 Cu4 -11.4(3) . . . . ?
O2 Si2 O24 Na4 -157.23(14) . . . . ?
O2 Si2 C7 C8 -79.4(3) . . . . ?
O2 Si2 C7 C12 97.0(3) . . . . ?
O2 Si3 O3 Si4 -147.17(18) . . . . ?
O2 Si3 O22 Cu3 156.54(17) . . . . ?
O2 Si3 O22 Cu4 -42.9(2) . . . . ?
O2 Si3 C13 C14 90.7(3) . . . . ?
O2 Si3 C13 C18 -86.9(3) . . . . ?
O3 Si3 O2 Si2 157.74(18) . . . . ?
O3 Si3 O22 Cu3 40.1(2) . . . . ?
O3 Si3 O22 Cu4 -159.28(17) . . . . ?
O3 Si3 C13 C14 -153.6(3) . . . . ?
O3 Si3 C13 C18 28.8(4) . . . . ?
O3 Si4 O4 Si5 -80.4(3) . . . . ?
O3 Si4 O19 Cu3 19.5(3) . . . . ?
O3 Si4 O19 Na3 145.77(15) . . . . ?
O3 Si4 C19 C20 90.1(4) . . . . ?
O3 Si4 C19 C24 -87.0(4) . . . . ?
O4 Si4 O3 Si3 125.4(2) . . . . ?
O4 Si4 O19 Cu3 -99.5(2) . . . . ?
O4 Si4 O19 Na3 26.8(2) . . . . ?
O4 Si4 C19 C20 -157.9(4) . . . . ?
O4 Si4 C19 C24 24.9(5) . . . . ?
O4 Si5 O5 Si6 139.95(19) . . . . ?
O4 Si5 O5 Na3 10.76(18) . . . . ?
O4 Si5 O18 Cu1 -100.5(2) . . . . ?
O4 Si5 O18 Na1 45.8(2) . . . . ?
O4 Si5 C25 C26 41.9(3) . . . . ?
O4 Si5 C25 C30 -137.9(3) . . . . ?
O5 Si5 O4 Si4 -61.3(3) . . . . ?
O5 Si5 O18 Cu1 19.2(3) . . . . ?
O5 Si5 O18 Na1 165.45(15) . . . . ?
O5 Si5 C25 C26 -71.6(3) . . . . ?
O5 Si5 C25 C30 108.5(3) . . . . ?
O5 Si6 O6 Si7 150.23(18) . . . . ?
O5 Si6 O6 Na3 20.65(13) . . . . ?
O5 Si6 O17 Cu1 36.8(2) . . . . ?
O5 Si6 O17 Cu2 -145.50(18) . . . . ?
O5 Si6 C31 C32 -73.6(3) . . . . ?
O5 Si6 C31 C36 107.3(3) . . . . ?
O6 Si6 O5 Si5 -158.85(18) . . . . ?
O6 Si6 O5 Na3 -21.55(13) . . . . ?
O6 Si6 O17 Cu1 151.36(18) . . . . ?
O6 Si6 O17 Cu2 -31.0(2) . . . . ?
O6 Si6 C31 C32 172.2(3) . . . . ?
O6 Si6 C31 C36 -6.9(4) . . . . ?
O6 Si7 O7 Si8 77.1(3) . . . . ?
O6 Si7 O16 Cu2 -10.5(3) . . . . ?
O6 Si7 O16 Na2 -147.87(15) . . . . ?
O6 Si7 C37 C38 68.5(4) . . . . ?
O6 Si7 C37 C42 -112.2(4) . . . . ?
O7 Si7 O6 Si6 -137.95(19) . . . . ?
O7 Si7 O6 Na3 -17.62(17) . . . . ?
O7 Si7 O16 Cu2 107.9(2) . . . . ?
O7 Si7 O16 Na2 -29.5(2) . . . . ?
O7 Si7 C37 C38 -44.1(4) . . . . ?
O7 Si7 C37 C42 135.2(3) . . . . ?
O7 Si8 O8 Si9 -134.49(18) . . . . ?
O7 Si8 O8 Na2 -13.11(18) . . . . ?
O7 Si8 O20 Cu3 103.1(2) . . . . ?
O7 Si8 O20 Na3 -21.6(2) . . . . ?
O7 Si8 C43 C44 0.1(4) . . . . ?
O7 Si8 C43 C48 179.9(3) . . . . ?
O8 Si8 O7 Si7 65.8(3) . . . . ?
O8 Si8 O20 Cu3 -16.6(3) . . . . ?
O8 Si8 O20 Na3 -141.35(14) . . . . ?
O8 Si8 C43 C44 113.8(3) . . . . ?
O8 Si8 C43 C48 -66.4(4) . . . . ?
O8 Si9 O9 Si10 -160.27(16) . . . . ?
O8 Si9 O9 Na2 -21.73(13) . . . . ?
O8 Si9 O21 Cu3 -34.4(2) . . . . ?
O8 Si9 O21 Cu4 150.93(17) . . . . ?
O8 Si9 C49 C50 90.3(3) . . . . ?
O8 Si9 C49 C54 -87.5(3) . . . . ?
O9 Si9 O8 Si8 152.01(17) . . . . ?
O9 Si9 O8 Na2 19.92(12) . . . . ?
O9 Si9 O21 Cu3 -149.16(17) . . . . ?
O9 Si9 O21 Cu4 36.1(2) . . . . ?
O9 Si9 C49 C50 -154.8(3) . . . . ?
O9 Si9 C49 C54 27.4(4) . . . . ?
O9 Si10 O10 Si11 -65.3(3) . . . . ?
O9 Si10 O23 Cu4 13.0(3) . . . . ?
O9 Si10 O23 Na4 149.13(14) . . . . ?
O9 Si10 C55 C56 -45.6(3) . . . . ?
O9 Si10 C55 C60 139.1(3) . . . . ?
O10 Si10 O9 Si9 142.84(17) . . . . ?
O10 Si10 O9 Na2 11.88(18) . . . . ?
O10 Si10 O23 Cu4 -106.6(2) . . . . ?
O10 Si10 O23 Na4 29.5(2) . . . . ?
O10 Si10 C55 C56 67.9(3) . . . . ?
O10 Si10 C55 C60 -107.4(3) . . . . ?
O10 Si11 O11 Si12 134.5(2) . . . . ?
O10 Si11 O11 Na4 14.79(17) . . . . ?
O10 Si11 O15 Cu2 -107.0(2) . . . . ?
O10 Si11 O15 Na2 28.9(2) . . . . ?
O10 Si11 C61 C62 -167.6(3) . . . . ?
O10 Si11 C61 C66 10.1(4) . . . . ?
O11 Si11 O10 Si10 -77.8(3) . . . . ?
O11 Si11 O15 Cu2 12.1(3) . . . . ?
O11 Si11 O15 Na2 148.02(14) . . . . ?
O11 Si11 C61 C62 77.9(3) . . . . ?
O11 Si11 C61 C66 -104.4(3) . . . . ?
O11 Si12 O12 Si1 160.54(17) . . . . ?
O11 Si12 O12 Na4 22.92(14) . . . . ?
O11 Si12 O14 Cu1 -157.13(17) . . . . ?
O11 Si12 O14 Cu2 32.2(2) . . . . ?
O11 Si12 C67 C68 -77.3(3) . . . . ?
O11 Si12 C67 C72 101.1(3) . . . . ?
O12 Si1 O1 Si2 62.0(3) . . . . ?
O12 Si1 O13 Cu1 -20.8(2) . . . . ?
O12 Si1 O13 Na1 -161.66(15) . . . . ?
O12 Si1 C1 C2 -129.3(3) . . . . ?
O12 Si1 C1 C6 54.5(4) . . . . ?
O12 Si12 O11 Si11 -149.29(19) . . . . ?
O12 Si12 O11 Na4 -21.46(13) . . . . ?
O12 Si12 O14 Cu1 -40.2(2) . . . . ?
O12 Si12 O14 Cu2 149.07(18) . . . . ?
O12 Si12 C67 C68 165.5(3) . . . . ?
O12 Si12 C67 C72 -16.0(4) . . . . ?
O13 Si1 O1 Si2 -61.1(3) . . . . ?
O13 Si1 O12 Si12 -14.8(2) . . . . ?
O13 Si1 O12 Na4 115.81(14) . . . . ?
O13 Si1 C1 C2 -5.4(4) . . . . ?
O13 Si1 C1 C6 178.4(3) . . . . ?
O14 Cu2 O15 Si11 -10.1(2) . . . . ?
O14 Cu2 O15 Na2 -151.82(11) . . . . ?
O14 Si12 O11 Si11 -30.4(2) . . . . ?
O14 Si12 O11 Na4 97.43(13) . . . . ?
O14 Si12 O12 Si1 41.8(2) . . . . ?
O14 Si12 O12 Na4 -95.86(13) . . . . ?
O14 Si12 C67 C68 44.2(3) . . . . ?
O14 Si12 C67 C72 -137.4(3) . . . . ?
O15 Si11 O10 Si10 44.1(3) . . . . ?
O15 Si11 O11 Si12 11.3(2) . . . . ?
O15 Si11 O11 Na4 -108.43(14) . . . . ?
O15 Si11 C61 C62 -44.7(4) . . . . ?
O15 Si11 C61 C66 133.0(3) . . . . ?
O16 Cu2 O15 Si11 167.5(2) . . . . ?
O16 Cu2 O15 Na2 25.76(11) . . . . ?
O16 Si7 O6 Si6 -14.3(2) . . . . ?
O16 Si7 O6 Na3 106.00(15) . . . . ?
O16 Si7 O7 Si8 -44.8(3) . . . . ?
O16 Si7 C37 C38 -168.0(3) . . . . ?
O16 Si7 C37 C42 11.3(4) . . . . ?
O17 Si6 O5 Si5 -39.6(2) . . . . ?
O17 Si6 O5 Na3 97.68(13) . . . . ?
O17 Si6 O6 Si7 32.6(2) . . . . ?
O17 Si6 O6 Na3 -96.94(14) . . . . ?
O17 Si6 C31 C32 48.2(3) . . . . ?
O17 Si6 C31 C36 -130.9(3) . . . . ?
O18 Si5 O4 Si4 60.6(3) . . . . ?
O18 Si5 O5 Si6 15.6(2) . . . . ?
O18 Si5 O5 Na3 -113.63(15) . . . . ?
O18 Si5 C25 C26 165.8(3) . . . . ?
O18 Si5 C25 C30 -14.0(4) . . . . ?
O19 Cu3 O20 Si8 -164.1(2) . . . . ?
O19 Cu3 O20 Na3 -30.63(11) . . . . ?
O19 Si4 O3 Si3 2.1(2) . . . . ?
O19 Si4 O4 Si5 41.8(3) . . . . ?
O19 Si4 C19 C20 -33.2(4) . . . . ?
O19 Si4 C19 C24 149.7(4) . . . . ?
O20 Si8 O7 Si7 -55.9(3) . . . . ?
O20 Si8 O8 Si9 -11.4(2) . . . . ?
O20 Si8 O8 Na2 109.97(15) . . . . ?
O20 Si8 C43 C44 -122.8(3) . . . . ?
O20 Si8 C43 C48 57.0(4) . . . . ?
O21 Cu3 O20 Si8 14.9(2) . . . . ?
O21 Cu3 O20 Na3 148.31(10) . . . . ?
O21 Si9 O8 Si8 33.6(2) . . . . ?
O21 Si9 O8 Na2 -98.52(13) . . . . ?
O21 Si9 O9 Si10 -41.8(2) . . . . ?
O21 Si9 O9 Na2 96.71(14) . . . . ?
O21 Si9 C49 C50 -32.5(3) . . . . ?
O21 Si9 C49 C54 149.7(3) . . . . ?
O22 Cu4 O24 Si2 7.6(2) . . . . ?
O22 Cu4 O24 Na4 158.71(11) . . . . ?
O22 Si3 O2 Si2 38.3(2) . . . . ?
O22 Si3 O3 Si4 -28.2(2) . . . . ?
O22 Si3 C13 C14 -31.3(4) . . . . ?
O22 Si3 C13 C18 151.1(3) . . . . ?
O23 Cu4 O24 Si2 -171.5(2) . . . . ?
O23 Cu4 O24 Na4 -20.39(12) . . . . ?
O23 Si10 O9 Si9 20.1(2) . . . . ?
O23 Si10 O9 Na2 -110.85(16) . . . . ?
O23 Si10 O10 Si11 57.1(3) . . . . ?
O23 Si10 C55 C56 -169.8(3) . . . . ?
O23 Si10 C55 C60 14.8(4) . . . . ?
O24 Si2 O1 Si1 -42.1(3) . . . . ?
O24 Si2 O2 Si3 -14.2(2) . . . . ?
O24 Si2 C7 C8 42.5(4) . . . . ?
O24 Si2 C7 C12 -141.1(3) . . . . ?
C1 Si1 O1 Si2 176.4(3) . . . . ?
C1 Si1 O12 Si12 110.0(2) . . . . ?
C1 Si1 O12 Na4 -119.39(16) . . . . ?
C1 Si1 O13 Cu1 -143.1(2) . . . . ?
C1 Si1 O13 Na1 76.0(2) . . . . ?
C1 C2 C3 C4 -0.7(7) . . . . ?
C2 C1 C6 C5 -0.2(7) . . . . ?
C2 C3 C4 C5 -0.1(7) . . . . ?
C3 C4 C5 C6 0.7(8) . . . . ?
C4 C5 C6 C1 -0.5(8) . . . . ?
C6 C1 C2 C3 0.8(6) . . . . ?
C7 Si2 O1 Si1 -165.1(2) . . . . ?
C7 Si2 O2 Si3 108.0(2) . . . . ?
C7 Si2 O24 Cu4 -131.0(2) . . . . ?
C7 Si2 O24 Na4 83.17(19) . . . . ?
C7 C8 C9 C10 0.3(7) . . . . ?
C8 C7 C12 C11 0.2(6) . . . . ?
C8 C9 C10 C11 0.5(7) . . . . ?
C9 C10 C11 C12 -1.0(6) . . . . ?
C10 C11 C12 C7 0.6(6) . . . . ?
C12 C7 C8 C9 -0.6(6) . . . . ?
C13 Si3 O2 Si2 -84.4(2) . . . . ?
C13 Si3 O3 Si4 94.4(2) . . . . ?
C13 Si3 O22 Cu3 -81.3(2) . . . . ?
C13 Si3 O22 Cu4 79.3(2) . . . . ?
C13 C14 C15 C16 -1.3(6) . . . . ?
C14 C13 C18 C17 -1.9(6) . . . . ?
C14 C15 C16 C17 0.0(6) . . . . ?
C15 C16 C17 C18 0.2(7) . . . . ?
C16 C17 C18 C13 0.8(7) . . . . ?
C18 C13 C14 C15 2.2(6) . . . . ?
C19 Si4 O3 Si3 -122.9(2) . . . . ?
C19 Si4 O4 Si5 167.2(3) . . . . ?
C19 Si4 O19 Cu3 139.9(2) . . . . ?
C19 Si4 O19 Na3 -93.77(19) . . . . ?
C19 C20 C21 C22 0.1(9) . . . . ?
C20 C19 C24 C23 -1.5(9) . . . . ?
C20 C21 C22 C23 -1.4(9) . . . . ?
C21 C22 C23 C24 1.3(11) . . . . ?
C22 C23 C24 C19 0.2(11) . . . . ?
C24 C19 C20 C21 1.3(8) . . . . ?
C25 Si5 O4 Si4 -177.2(3) . . . . ?
C25 Si5 O5 Si6 -107.8(2) . . . . ?
C25 Si5 O5 Na3 123.05(17) . . . . ?
C25 Si5 O18 Cu1 141.3(2) . . . . ?
C25 Si5 O18 Na1 -72.5(2) . . . . ?
C25 C26 C27 C28 -0.5(6) . . . . ?
C26 C25 C30 C29 0.1(7) . . . . ?
C26 C27 C28 C29 1.4(8) . . . . ?
C27 C28 C29 C30 -1.6(8) . . . . ?
C28 C29 C30 C25 0.9(8) . . . . ?
C30 C25 C26 C27 -0.3(6) . . . . ?
C31 Si6 O5 Si5 83.7(2) . . . . ?
C31 Si6 O5 Na3 -138.97(14) . . . . ?
C31 Si6 O6 Si7 -91.4(2) . . . . ?
C31 Si6 O6 Na3 139.03(13) . . . . ?
C31 Si6 O17 Cu1 -86.0(2) . . . . ?
C31 Si6 O17 Cu2 91.7(2) . . . . ?
C31 C32 C33 C34 -0.3(6) . . . . ?
C32 C31 C36 C35 0.7(6) . . . . ?
C32 C33 C34 C35 0.5(7) . . . . ?
C33 C34 C35 C36 -0.2(7) . . . . ?
C34 C35 C36 C31 -0.4(7) . . . . ?
C36 C31 C32 C33 -0.3(6) . . . . ?
C37 Si7 O6 Si6 109.3(2) . . . . ?
C37 Si7 O6 Na3 -130.37(15) . . . . ?
C37 Si7 O7 Si8 -167.0(3) . . . . ?
C37 Si7 O16 Cu2 -133.2(2) . . . . ?
C37 Si7 O16 Na2 89.36(18) . . . . ?
C37 C38 C39 C40 -0.5(7) . . . . ?
C38 C37 C42 C41 3.0(7) . . . . ?
C38 C39 C40 C41 3.1(8) . . . . ?
C39 C40 C41 C42 -2.6(8) . . . . ?
C40 C41 C42 C37 -0.5(9) . . . . ?
C42 C37 C38 C39 -2.5(7) . . . . ?
C43 Si8 O7 Si7 -179.4(3) . . . . ?
C43 Si8 O8 Si9 113.8(2) . . . . ?
C43 Si8 O8 Na2 -124.87(16) . . . . ?
C43 Si8 O20 Cu3 -138.8(2) . . . . ?
C43 Si8 O20 Na3 96.41(18) . . . . ?
C43 C44 C45 C46 0.3(8) . . . . ?
C44 C43 C48 C47 -0.2(7) . . . . ?
C44 C45 C46 C47 0.6(9) . . . . ?
C45 C46 C47 C48 -1.3(9) . . . . ?
C46 C47 C48 C43 1.1(8) . . . . ?
C48 C43 C44 C45 -0.5(7) . . . . ?
C49 Si9 O8 Si8 -89.6(2) . . . . ?
C49 Si9 O8 Na2 138.30(14) . . . . ?
C49 Si9 O9 Si10 80.9(2) . . . . ?
C49 Si9 O9 Na2 -140.52(13) . . . . ?
C49 Si9 O21 Cu3 88.6(2) . . . . ?
C49 Si9 O21 Cu4 -86.1(2) . . . . ?
C49 C50 C51 C52 -0.1(6) . . . . ?
C50 C49 C54 C53 2.1(6) . . . . ?
C50 C51 C52 C53 0.3(7) . . . . ?
C51 C52 C53 C54 0.6(7) . . . . ?
C52 C53 C54 C49 -1.9(7) . . . . ?
C54 C49 C50 C51 -1.1(6) . . . . ?
C55 Si10 O9 Si9 -105.1(2) . . . . ?
C55 Si10 O9 Na2 123.91(16) . . . . ?
C55 Si10 O10 Si11 -179.9(2) . . . . ?
C55 Si10 O23 Cu4 135.5(2) . . . . ?
C55 Si10 O23 Na4 -88.40(19) . . . . ?
C55 C56 C57 C58 -0.2(7) . . . . ?
C56 C55 C60 C59 -2.6(6) . . . . ?
C56 C57 C58 C59 -1.4(7) . . . . ?
C57 C58 C59 C60 1.0(7) . . . . ?
C58 C59 C60 C55 1.1(7) . . . . ?
C60 C55 C56 C57 2.2(6) . . . . ?
C61 Si11 O10 Si10 165.1(2) . . . . ?
C61 Si11 O11 Si12 -110.9(2) . . . . ?
C61 Si11 O11 Na4 129.38(15) . . . . ?
C61 Si11 O15 Cu2 134.2(2) . . . . ?
C61 Si11 O15 Na2 -89.91(18) . . . . ?
C61 C62 C63 C64 -1.4(7) . . . . ?
C62 C61 C66 C65 -1.6(6) . . . . ?
C62 C63 C64 C65 0.4(8) . . . . ?
C63 C64 C65 C66 -0.1(9) . . . . ?
C64 C65 C66 C61 0.8(8) . . . . ?
C66 C61 C62 C63 2.0(6) . . . . ?
C67 Si12 O11 Si11 91.7(2) . . . . ?
C67 Si12 O11 Na4 -140.50(13) . . . . ?
C67 Si12 O12 Si1 -80.1(2) . . . . ?
C67 Si12 O12 Na4 142.29(14) . . . . ?
C67 Si12 O14 Cu1 81.1(2) . . . . ?
C67 Si12 O14 Cu2 -89.6(2) . . . . ?
C67 C68 C69 C70 0.4(7) . . . . ?
C68 C67 C72 C71 -1.1(6) . . . . ?
C68 C69 C70 C71 -0.5(7) . . . . ?
C69 C70 C71 C72 -0.2(7) . . . . ?
C70 C71 C72 C67 1.0(6) . . . . ?
C72 C67 C68 C69 0.4(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.825(18)
2 0.175(18)

_vrf_PLAT420_693                 
;
PROBLEM: D-H Without Acceptor       O1W    --  H1WA
RESPONSE: Atom H1WB participates in H-bond with MeCN
molecule. In the case of H1WB there are no acceptor 
atoms suitable for H-bond formation. Thus we had to
refine the position of H1WB atom and use it in futher
calculations. The situation with H2WA atom is the same.
;
_vrf_PLAT911_693                 
;
PROBLEM: Missing # FCF Refl Between THmin & STh/L=  0.599        518 Report
RESPONSE: Most like this problem is related to P1 group. Our APEX2
had problems with strategy calculation in the case of monoclinic 
and paticularly triclinic cells. As result, the final completeness is 
rather low.
;
_vrf_PLAT915_693                 
;
PROBLEM: Missing # FCF Refl Between THmin & STh/L=  0.599        518 Report
RESPONSE: Most like this problem is related to P1 group. Our APEX2
had problems with strategy calculation in the case of monoclinic 
and paticularly triclinic cells. As result, the final completeness is 
rather low.
;
