# Electronic Supplementary Material (ESI) for Polymer Chemistry.
# This journal is © The Royal Society of Chemistry 2020

####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
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data_complex_2
_database_code_depnum_ccdc_archive 'CCDC 2034134'
_audit_update_record             
;
2020-12-14 deposited with the CCDC.	2020-12-15 downloaded from the CCDC.
;
_audit_creation_date             2020-09-29
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.07.31 svn.rc2a77460 for OlexSys, GUI svn.r6145)
;
_shelx_SHELXL_version_number     2018/3
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C36 H50 Ca N6 O P Si2'
_chemical_formula_sum            'C36 H50 Ca N6 O P Si2'
_chemical_formula_weight         710.05
_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'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 '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      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.9377(8)
_cell_length_b                   13.2229(10)
_cell_length_c                   17.1785(13)
_cell_angle_alpha                71.3370(10)
_cell_angle_beta                 73.9270(10)
_cell_angle_gamma                77.8820(10)
_cell_volume                     2036.7(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    3553
_cell_measurement_temperature    184.5
_cell_measurement_theta_max      23.683
_cell_measurement_theta_min      2.349
_shelx_estimated_absorpt_T_max   0.972
_shelx_estimated_absorpt_T_min   0.966
_exptl_absorpt_coefficient_mu    0.286
_exptl_absorpt_correction_T_max  1.00
_exptl_absorpt_correction_T_min  0.629929
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS v.2.10 (Bruker,2003) was used for absorption correction.
R(int) was 0.0285 before and 0.0147 after correction.
The Ratio of minimum to maximum transmission is 0.6299.
The λ/2 correction factor is 0.0015.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.158
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             758
_exptl_crystal_size_max          0.12
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0160
_diffrn_reflns_av_unetI/netI     0.0370
_diffrn_reflns_Laue_measured_fraction_full 0.980
_diffrn_reflns_Laue_measured_fraction_max 0.970
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            11696
_diffrn_reflns_point_group_measured_fraction_full 0.980
_diffrn_reflns_point_group_measured_fraction_max 0.970
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.397
_diffrn_reflns_theta_min         1.640
_diffrn_ambient_temperature      184.5
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.980
_diffrn_measured_fraction_theta_max 0.970
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           40.0
_diffrn_source_power             2.0
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5583
_reflns_number_total             8115
_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 v6.45A (Bruker, 2003)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v6.45A (Bruker, 2003)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_refine_diff_density_max         0.586
_refine_diff_density_min         -0.526
_refine_diff_density_rms         0.048
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     497
_refine_ls_number_reflns         8115
_refine_ls_number_restraints     107
_refine_ls_R_factor_all          0.0852
_refine_ls_R_factor_gt           0.0601
_refine_ls_restrained_S_all      1.050
_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)+(0.0994P)²+0.4346P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1640
_refine_ls_wR_factor_ref         0.1875
_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
 C35-Si2
 2 with sigma of 0.02
 Si2-C36 \\sim Si2-C35 \\sim Si2-C32
 with sigma of 0.02
 Si2'-C37 \\sim Si2'-C39 \\sim Si2'-C38
 with sigma of 0.02
 Si2-N6 \\sim Si2'-N6
 with sigma of 0.02
 Si1-C34 \\sim Si1-C28 \\sim Si1-C33B
 with sigma of 0.02
 Si1-C34 \\sim Si1-C40
 with sigma of 0.02
 Si1-C33A \\sim Si1-C33B
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
C34 \\sim C40: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
C33A \\sim C33B: within 2A with sigma of 0.001 and sigma for terminal atoms of
0.002 within 2A
Uanis(C33A) \\sim Ueq: with sigma of 0.005 and sigma for terminal atoms of 0.01
4. Rigid body (RIGU) restrains
 Si2', C38, C39, C37, N6
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 Si2, C35, C36, C32, N6
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C33B, Si1, C28, C34
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
 C33A, Si1, C33B
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.001
5. Others
 Sof(Si2')=Sof(C37)=Sof(H37A)=Sof(H37B)=Sof(H37C)=Sof(C38)=Sof(H38A)=Sof(H38B)=
 Sof(H38C)=Sof(C39)=Sof(H39A)=Sof(H39B)=Sof(H39C)=1-FVAR(1)
 Sof(Si2)=Sof(C32)=Sof(H32A)=Sof(H32B)=Sof(H32C)=Sof(C35)=Sof(H35A)=Sof(H35B)=
 Sof(H35C)=Sof(C36)=Sof(H36A)=Sof(H36B)=Sof(H36C)=FVAR(1)
 Sof(C34)=Sof(H34A)=Sof(H34B)=Sof(H34C)=1-FVAR(2)
 Sof(C40)=Sof(H40A)=Sof(H40B)=Sof(H40C)=FVAR(2)
 Sof(C33B)=Sof(H33A)=Sof(H33B)=Sof(H33C)=1-FVAR(3)
 Sof(C33A)=Sof(H33D)=Sof(H33E)=Sof(H33F)=FVAR(3)
6.a Ternary CH refined with riding coordinates:
 C7(H7)
6.b Aromatic/amide H refined with riding coordinates:
 C5(H5), C6(H6), C8(H8), C9(H9), C10(H10), C11(H11), C12(H12), C13(H13),
 C17(H17), C18(H18), C19(H19), C22(H22), C23(H23), C24(H24), C26(H26), C30(H30)
6.c Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C28(H28A,H28B,
 H28C), C29(H29A,H29B,H29C), C31(H31A,H31B,H31C), C32(H32A,H32B,H32C),
 C33B(H33A,H33B,H33C), C34(H34A,H34B,H34C), C35(H35A,H35B,H35C), C36(H36A,H36B,
 H36C), C37(H37A,H37B,H37C), C38(H38A,H38B,H38C), C39(H39A,H39B,H39C), C40(H40A,
 H40B,H40C), C33A(H33D,H33E,H33F)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1 Ca 0.38302(6) 0.66287(4) 0.23625(4) 0.0638(2) Uani 1 1 d . . . . .
P1 P 0.25325(7) 0.87799(6) 0.30606(5) 0.0563(2) Uani 1 1 d . . . . .
Si1 Si 0.68440(13) 0.49694(9) 0.23741(9) 0.1107(4) Uani 1 1 d D . . . .
Si2 Si 0.4875(6) 0.4099(2) 0.1924(3) 0.0813(10) Uani 0.511(8) 1 d D . P A 1
O1 O 0.5158(2) 0.77697(16) 0.10721(12) 0.0708(5) Uani 1 1 d . . . . .
N1 N 0.3933(2) 0.83851(17) 0.24355(14) 0.0570(5) Uani 1 1 d . . . . .
N2 N 0.1433(3) 0.7403(2) 0.21291(16) 0.0720(6) Uani 1 1 d . . . . .
N3 N 0.0634(3) 0.7870(2) 0.27589(16) 0.0734(7) Uani 1 1 d . . . . .
N4 N 0.1486(3) 0.6940(2) 0.40285(16) 0.0742(7) Uani 1 1 d . . . . .
N5 N 0.2621(3) 0.6179(2) 0.38504(16) 0.0763(7) Uani 1 1 d . . . . .
N6 N 0.5220(3) 0.5030(2) 0.22190(17) 0.0833(7) Uani 1 1 d D . . . .
C1 C 0.4884(3) 0.9028(2) 0.18261(16) 0.0543(6) Uani 1 1 d . . . . .
C2 C 0.5552(3) 0.8710(2) 0.10894(17) 0.0606(7) Uani 1 1 d . . . . .
C3 C 0.2900(3) 0.8876(2) 0.40078(18) 0.0586(6) Uani 1 1 d . . . . .
C4 C 0.1754(3) 1.0092(2) 0.25218(19) 0.0668(7) Uani 1 1 d . . . . .
C5 C 0.4271(3) 0.8629(2) 0.41107(19) 0.0667(7) Uani 1 1 d . . . . .
H5 H 0.499292 0.840948 0.369782 0.080 Uiso 1 1 calc R U . . .
C6 C 0.5255(3) 0.9961(2) 0.1875(2) 0.0669(7) Uani 1 1 d . . . . .
H6 H 0.484295 1.020222 0.235110 0.080 Uiso 1 1 calc R U . . .
C7 C 0.1247(3) 0.7936(3) 0.34038(19) 0.0694(8) Uani 1 1 d . . . . .
H7 H 0.046561 0.833359 0.372439 0.083 Uiso 1 1 calc R U . . .
C8 C 0.4575(4) 0.8708(3) 0.4823(2) 0.0804(9) Uani 1 1 d . . . . .
H8 H 0.550214 0.854517 0.488597 0.096 Uiso 1 1 calc R U . . .
C9 C 0.1839(3) 0.9167(3) 0.4647(2) 0.0788(9) Uani 1 1 d . . . . .
H9 H 0.090501 0.930952 0.459706 0.095 Uiso 1 1 calc R U . . .
C10 C 0.6230(4) 1.0537(3) 0.1227(2) 0.0861(10) Uani 1 1 d . . . . .
H10 H 0.647394 1.115194 0.127566 0.103 Uiso 1 1 calc R U . . .
C11 C 0.6500(4) 0.9287(3) 0.0448(2) 0.0819(9) Uani 1 1 d . . . . .
H11 H 0.691801 0.905700 -0.003257 0.098 Uiso 1 1 calc R U . . .
C12 C 0.1368(3) 1.0197(3) 0.1779(2) 0.0830(9) Uani 1 1 d . . . . .
H12 H 0.155570 0.960978 0.156119 0.100 Uiso 1 1 calc R U . . .
C13 C 0.3523(4) 0.9025(3) 0.5437(2) 0.0827(9) Uani 1 1 d . . . . .
H13 H 0.373968 0.908784 0.591120 0.099 Uiso 1 1 calc R U . . .
C14 C 0.2568(5) 0.5352(3) 0.4552(2) 0.0902(10) Uani 1 1 d . . . . .
C15 C 0.0601(4) 0.7591(3) 0.1593(2) 0.0839(9) Uani 1 1 d . . . . .
C16 C 0.0738(4) 0.6567(4) 0.4842(2) 0.0975(12) Uani 1 1 d . . . . .
C17 C 0.2156(4) 0.9249(3) 0.5356(2) 0.0885(10) Uani 1 1 d . . . . .
H17 H 0.143926 0.945559 0.577688 0.106 Uiso 1 1 calc R U . . .
C18 C 0.1507(4) 1.0995(3) 0.2816(3) 0.0929(11) Uani 1 1 d . . . . .
H18 H 0.177589 1.095173 0.330435 0.111 Uiso 1 1 calc R U . . .
C19 C 0.6831(4) 1.0202(3) 0.0518(2) 0.0950(11) Uani 1 1 d . . . . .
H19 H 0.746832 1.059947 0.008039 0.114 Uiso 1 1 calc R U . . .
C20 C -0.0647(3) 0.8320(3) 0.2598(3) 0.0937(11) Uani 1 1 d . . . . .
C21 C 0.5786(5) 0.7403(3) 0.0328(2) 0.0978(12) Uani 1 1 d . . . . .
H21A H 0.679603 0.729140 0.024486 0.147 Uiso 1 1 calc R U . . .
H21B H 0.552008 0.793638 -0.015396 0.147 Uiso 1 1 calc R U . . .
H21C H 0.545913 0.673916 0.039867 0.147 Uiso 1 1 calc R U . . .
C22 C -0.0690(4) 0.8157(3) 0.1863(3) 0.1000(12) Uani 1 1 d . . . . .
H22 H -0.143965 0.838240 0.159501 0.120 Uiso 1 1 calc R U . . .
C23 C 0.1394(5) 0.5570(4) 0.5169(3) 0.1114(14) Uani 1 1 d . . . . .
H23 H 0.111092 0.511629 0.570722 0.134 Uiso 1 1 calc R U . . .
C24 C 0.0711(4) 1.1163(4) 0.1364(3) 0.1110(14) Uani 1 1 d . . . . .
H24 H 0.043243 1.121704 0.087672 0.133 Uiso 1 1 calc R U . . .
C25 C 0.1121(5) 0.7210(3) 0.0813(3) 0.1095(13) Uani 1 1 d . . . . .
H25A H 0.212434 0.721458 0.062204 0.164 Uiso 1 1 calc R U . . .
H25B H 0.066333 0.768095 0.037898 0.164 Uiso 1 1 calc R U . . .
H25C H 0.090858 0.649167 0.093847 0.164 Uiso 1 1 calc R U . . .
C26 C 0.0466(5) 1.2036(4) 0.1657(4) 0.1280(18) Uani 1 1 d . . . . .
H26 H 0.003031 1.268858 0.136870 0.154 Uiso 1 1 calc R U . . .
C27 C 0.3640(6) 0.4384(3) 0.4600(3) 0.1214(15) Uani 1 1 d . . . . .
H27A H 0.396511 0.425153 0.405642 0.182 Uiso 1 1 calc R U . . .
H27B H 0.322796 0.377352 0.500307 0.182 Uiso 1 1 calc R U . . .
H27C H 0.442270 0.449743 0.477332 0.182 Uiso 1 1 calc R U . . .
C28 C 0.7477(5) 0.3714(3) 0.3136(3) 0.1291(16) Uani 1 1 d D . . . .
H28A H 0.683077 0.362766 0.367671 0.194 Uiso 1 1 calc R U . . .
H28B H 0.839671 0.376391 0.318705 0.194 Uiso 1 1 calc R U . . .
H28C H 0.752832 0.310474 0.293455 0.194 Uiso 1 1 calc R U . . .
C29 C -0.1713(4) 0.8933(5) 0.3142(3) 0.1372(19) Uani 1 1 d . . . . .
H29A H -0.180395 0.852551 0.372326 0.206 Uiso 1 1 calc R U . . .
H29B H -0.260899 0.905651 0.299424 0.206 Uiso 1 1 calc R U . . .
H29C H -0.141173 0.961160 0.305840 0.206 Uiso 1 1 calc R U . . .
C30 C 0.0860(6) 1.1955(4) 0.2378(4) 0.1300(17) Uani 1 1 d . . . . .
H30 H 0.068983 1.255699 0.257699 0.156 Uiso 1 1 calc R U . . .
C31 C -0.0563(5) 0.7232(5) 0.5209(3) 0.142(2) Uani 1 1 d . . . . .
H31A H -0.042650 0.797714 0.501034 0.213 Uiso 1 1 calc R U . . .
H31B H -0.073125 0.699915 0.581310 0.213 Uiso 1 1 calc R U . . .
H31C H -0.136174 0.714294 0.503678 0.213 Uiso 1 1 calc R U . . .
C32 C 0.471(3) 0.2777(11) 0.2738(13) 0.125(5) Uani 0.511(8) 1 d D . P A 1
H32A H 0.562963 0.244606 0.283931 0.187 Uiso 0.511(8) 1 calc R U P A 1
H32B H 0.433357 0.231822 0.254251 0.187 Uiso 0.511(8) 1 calc R U P A 1
H32C H 0.409602 0.288637 0.325196 0.187 Uiso 0.511(8) 1 calc R U P A 1
C33B C 0.711(3) 0.6193(13) 0.255(2) 0.112(3) Uani 0.33(3) 1 d D U P B 2
H33A H 0.704908 0.678552 0.205764 0.168 Uiso 0.33(3) 1 calc R U P B 2
H33B H 0.802545 0.609745 0.266994 0.168 Uiso 0.33(3) 1 calc R U P B 2
H33C H 0.639548 0.634136 0.302307 0.168 Uiso 0.33(3) 1 calc R U P B 2
C34 C 0.791(2) 0.480(2) 0.1260(10) 0.141(3) Uani 0.329(14) 1 d D U P B 2
H34A H 0.762983 0.421504 0.115931 0.212 Uiso 0.329(14) 1 calc R U P B 2
H34B H 0.890484 0.466264 0.124766 0.212 Uiso 0.329(14) 1 calc R U P B 2
H34C H 0.772279 0.545496 0.083147 0.212 Uiso 0.329(14) 1 calc R U P B 2
C35 C 0.3105(13) 0.4643(8) 0.1626(10) 0.153(5) Uani 0.511(8) 1 d D . P A 1
H35A H 0.236518 0.434186 0.208464 0.229 Uiso 0.511(8) 1 calc R U P A 1
H35B H 0.310212 0.444789 0.113392 0.229 Uiso 0.511(8) 1 calc R U P A 1
H35C H 0.295382 0.541286 0.150841 0.229 Uiso 0.511(8) 1 calc R U P A 1
C36 C 0.6160(16) 0.3719(9) 0.1006(7) 0.150(4) Uani 0.511(8) 1 d D . P A 1
H36A H 0.654402 0.434738 0.061454 0.225 Uiso 0.511(8) 1 calc R U P A 1
H36B H 0.568560 0.342006 0.073193 0.225 Uiso 0.511(8) 1 calc R U P A 1
H36C H 0.691057 0.319493 0.120108 0.225 Uiso 0.511(8) 1 calc R U P A 1
Si2' Si 0.4105(7) 0.4125(2) 0.2179(2) 0.0863(12) Uani 0.489(8) 1 d D . P A 2
C37 C 0.433(3) 0.2730(13) 0.2881(13) 0.119(5) Uani 0.489(8) 1 d D . P A 2
H37A H 0.528880 0.240430 0.273086 0.179 Uiso 0.489(8) 1 calc R U P A 2
H37B H 0.370271 0.231487 0.281756 0.179 Uiso 0.489(8) 1 calc R U P A 2
H37C H 0.411609 0.274985 0.345657 0.179 Uiso 0.489(8) 1 calc R U P A 2
C38 C 0.435(2) 0.4011(10) 0.1086(6) 0.171(6) Uani 0.489(8) 1 d D . P A 2
H38A H 0.397482 0.467820 0.074021 0.257 Uiso 0.489(8) 1 calc R U P A 2
H38B H 0.386802 0.344197 0.110914 0.257 Uiso 0.489(8) 1 calc R U P A 2
H38C H 0.534175 0.385360 0.084928 0.257 Uiso 0.489(8) 1 calc R U P A 2
C39 C 0.2201(10) 0.4561(7) 0.2530(8) 0.112(3) Uani 0.489(8) 1 d D . P A 2
H39A H 0.201346 0.464087 0.308809 0.168 Uiso 0.489(8) 1 calc R U P A 2
H39B H 0.166860 0.403038 0.253534 0.168 Uiso 0.489(8) 1 calc R U P A 2
H39C H 0.193141 0.523761 0.215011 0.168 Uiso 0.489(8) 1 calc R U P A 2
C40 C 0.8418(9) 0.5237(9) 0.1459(6) 0.141(3) Uani 0.671(14) 1 d D U P B 1
H40A H 0.846667 0.480848 0.109182 0.212 Uiso 0.671(14) 1 calc R U P B 1
H40B H 0.926589 0.505232 0.166713 0.212 Uiso 0.671(14) 1 calc R U P B 1
H40C H 0.832308 0.598588 0.115260 0.212 Uiso 0.671(14) 1 calc R U P B 1
C33A C 0.6699(15) 0.6086(7) 0.2910(11) 0.109(3) Uani 0.67(3) 1 d D U P B 1
H33D H 0.647932 0.677805 0.253159 0.163 Uiso 0.67(3) 1 calc R U P B 1
H33E H 0.758159 0.605560 0.304858 0.163 Uiso 0.67(3) 1 calc R U P B 1
H33F H 0.596448 0.597815 0.341615 0.163 Uiso 0.67(3) 1 calc R U P B 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
Ca1 O1 2.451(2) . ?
Ca1 N1 2.390(2) . ?
Ca1 N2 2.475(3) . ?
Ca1 N5 2.441(3) . ?
Ca1 N6 2.314(3) . ?
P1 N1 1.609(2) . ?
P1 C3 1.810(3) . ?
P1 C4 1.809(3) . ?
P1 C7 1.728(3) . ?
Si1 N6 1.688(3) . ?
Si1 C28 1.868(4) . ?
Si1 C33B 1.823(13) . ?
Si1 C34 1.970(13) . ?
Si1 C40 1.886(7) . ?
Si1 C33A 1.939(8) . ?
Si2 N6 1.601(4) . ?
Si2 C32 1.862(12) . ?
Si2 C35 1.898(9) . ?
Si2 C36 1.868(9) . ?
O1 C2 1.391(3) . ?
O1 C21 1.444(4) . ?
N1 C1 1.390(3) . ?
N2 N3 1.389(3) . ?
N2 C15 1.335(4) . ?
N3 C7 1.437(4) . ?
N3 C20 1.350(4) . ?
N4 N5 1.382(4) . ?
N4 C7 1.431(4) . ?
N4 C16 1.373(4) . ?
N5 C14 1.340(4) . ?
N6 Si2' 1.821(5) . ?
C1 C2 1.406(4) . ?
C1 C6 1.392(4) . ?
C2 C11 1.368(4) . ?
C3 C5 1.380(4) . ?
C3 C9 1.387(4) . ?
C4 C12 1.388(5) . ?
C4 C18 1.391(4) . ?
C5 H5 0.9300 . ?
C5 C8 1.377(4) . ?
C6 H6 0.9300 . ?
C6 C10 1.388(4) . ?
C7 H7 0.9800 . ?
C8 H8 0.9300 . ?
C8 C13 1.367(5) . ?
C9 H9 0.9300 . ?
C9 C17 1.379(5) . ?
C10 H10 0.9300 . ?
C10 C19 1.367(5) . ?
C11 H11 0.9300 . ?
C11 C19 1.367(5) . ?
C12 H12 0.9300 . ?
C12 C24 1.375(5) . ?
C13 H13 0.9300 . ?
C13 C17 1.365(5) . ?
C14 C23 1.392(6) . ?
C14 C27 1.480(6) . ?
C15 C22 1.382(5) . ?
C15 C25 1.502(5) . ?
C16 C23 1.359(6) . ?
C16 C31 1.506(6) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C18 C30 1.381(6) . ?
C19 H19 0.9300 . ?
C20 C22 1.361(5) . ?
C20 C29 1.492(6) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C22 H22 0.9300 . ?
C23 H23 0.9300 . ?
C24 H24 0.9300 . ?
C24 C26 1.353(7) . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C26 H26 0.9300 . ?
C26 C30 1.365(7) . ?
C27 H27A 0.9600 . ?
C27 H27B 0.9600 . ?
C27 H27C 0.9600 . ?
C28 H28A 0.9600 . ?
C28 H28B 0.9600 . ?
C28 H28C 0.9600 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30 0.9300 . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33B H33A 0.9600 . ?
C33B H33B 0.9600 . ?
C33B H33C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C35 H35A 0.9600 . ?
C35 H35B 0.9600 . ?
C35 H35C 0.9600 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
Si2' C37 1.860(13) . ?
Si2' C38 1.877(9) . ?
Si2' C39 1.846(10) . ?
C37 H37A 0.9600 . ?
C37 H37B 0.9600 . ?
C37 H37C 0.9600 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C39 H39A 0.9600 . ?
C39 H39B 0.9600 . ?
C39 H39C 0.9600 . ?
C40 H40A 0.9600 . ?
C40 H40B 0.9600 . ?
C40 H40C 0.9600 . ?
C33A H33D 0.9600 . ?
C33A H33E 0.9600 . ?
C33A H33F 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
O1 Ca1 N2 97.45(8) . . ?
N1 Ca1 O1 65.46(7) . . ?
N1 Ca1 N2 84.24(8) . . ?
N1 Ca1 N5 88.78(8) . . ?
N5 Ca1 O1 153.79(8) . . ?
N5 Ca1 N2 84.02(9) . . ?
N6 Ca1 O1 95.31(9) . . ?
N6 Ca1 N1 142.66(10) . . ?
N6 Ca1 N2 131.58(10) . . ?
N6 Ca1 N5 103.25(10) . . ?
N1 P1 C3 112.31(12) . . ?
N1 P1 C4 109.37(12) . . ?
N1 P1 C7 113.81(13) . . ?
C4 P1 C3 108.38(14) . . ?
C7 P1 C3 105.60(14) . . ?
C7 P1 C4 107.10(15) . . ?
N6 Si1 C28 115.93(19) . . ?
N6 Si1 C33B 113.1(8) . . ?
N6 Si1 C34 96.6(7) . . ?
N6 Si1 C40 121.3(4) . . ?
N6 Si1 C33A 106.0(4) . . ?
C28 Si1 C34 104.1(7) . . ?
C28 Si1 C40 104.5(3) . . ?
C28 Si1 C33A 103.7(4) . . ?
C33B Si1 C28 113.1(9) . . ?
C33B Si1 C34 112.5(14) . . ?
C40 Si1 C33A 103.5(7) . . ?
N6 Si2 C32 115.6(7) . . ?
N6 Si2 C35 104.5(4) . . ?
N6 Si2 C36 117.0(4) . . ?
C32 Si2 C35 108.5(10) . . ?
C32 Si2 C36 102.6(9) . . ?
C36 Si2 C35 108.3(6) . . ?
C2 O1 Ca1 119.87(15) . . ?
C2 O1 C21 117.3(2) . . ?
C21 O1 Ca1 121.82(19) . . ?
P1 N1 Ca1 110.37(11) . . ?
C1 N1 Ca1 120.34(16) . . ?
C1 N1 P1 126.78(17) . . ?
N3 N2 Ca1 111.49(17) . . ?
C15 N2 Ca1 143.5(2) . . ?
C15 N2 N3 104.9(3) . . ?
N2 N3 C7 120.8(2) . . ?
C20 N3 N2 110.2(3) . . ?
C20 N3 C7 128.6(3) . . ?
N5 N4 C7 120.4(2) . . ?
C16 N4 N5 109.4(3) . . ?
C16 N4 C7 130.1(3) . . ?
N4 N5 Ca1 112.50(18) . . ?
C14 N5 Ca1 140.2(3) . . ?
C14 N5 N4 106.5(3) . . ?
Si1 N6 Ca1 111.18(13) . . ?
Si1 N6 Si2' 138.7(2) . . ?
Si2 N6 Ca1 128.7(2) . . ?
Si2 N6 Si1 119.8(2) . . ?
Si2' N6 Ca1 108.7(2) . . ?
N1 C1 C2 117.5(2) . . ?
N1 C1 C6 126.2(2) . . ?
C6 C1 C2 116.3(2) . . ?
O1 C2 C1 114.2(2) . . ?
C11 C2 O1 123.5(3) . . ?
C11 C2 C1 122.3(3) . . ?
C5 C3 P1 119.4(2) . . ?
C5 C3 C9 118.6(3) . . ?
C9 C3 P1 122.1(2) . . ?
C12 C4 P1 118.0(2) . . ?
C12 C4 C18 118.5(3) . . ?
C18 C4 P1 123.6(3) . . ?
C3 C5 H5 119.9 . . ?
C8 C5 C3 120.2(3) . . ?
C8 C5 H5 119.9 . . ?
C1 C6 H6 119.4 . . ?
C10 C6 C1 121.2(3) . . ?
C10 C6 H6 119.4 . . ?
P1 C7 H7 102.0 . . ?
N3 C7 P1 115.3(2) . . ?
N3 C7 H7 102.0 . . ?
N4 C7 P1 117.0(2) . . ?
N4 C7 N3 115.1(3) . . ?
N4 C7 H7 102.0 . . ?
C5 C8 H8 119.7 . . ?
C13 C8 C5 120.5(3) . . ?
C13 C8 H8 119.7 . . ?
C3 C9 H9 119.7 . . ?
C17 C9 C3 120.7(3) . . ?
C17 C9 H9 119.7 . . ?
C6 C10 H10 119.9 . . ?
C19 C10 C6 120.2(3) . . ?
C19 C10 H10 119.9 . . ?
C2 C11 H11 120.1 . . ?
C19 C11 C2 119.7(3) . . ?
C19 C11 H11 120.1 . . ?
C4 C12 H12 119.8 . . ?
C24 C12 C4 120.5(4) . . ?
C24 C12 H12 119.8 . . ?
C8 C13 H13 119.9 . . ?
C17 C13 C8 120.1(3) . . ?
C17 C13 H13 119.9 . . ?
N5 C14 C23 109.5(4) . . ?
N5 C14 C27 121.8(4) . . ?
C23 C14 C27 128.6(4) . . ?
N2 C15 C22 110.9(3) . . ?
N2 C15 C25 120.3(4) . . ?
C22 C15 C25 128.8(4) . . ?
N4 C16 C31 121.1(4) . . ?
C23 C16 N4 107.1(4) . . ?
C23 C16 C31 131.8(4) . . ?
C9 C17 H17 120.1 . . ?
C13 C17 C9 119.8(3) . . ?
C13 C17 H17 120.1 . . ?
C4 C18 H18 120.3 . . ?
C30 C18 C4 119.5(4) . . ?
C30 C18 H18 120.3 . . ?
C10 C19 C11 120.3(3) . . ?
C10 C19 H19 119.8 . . ?
C11 C19 H19 119.8 . . ?
N3 C20 C22 107.5(3) . . ?
N3 C20 C29 122.5(3) . . ?
C22 C20 C29 129.9(4) . . ?
O1 C21 H21A 109.5 . . ?
O1 C21 H21B 109.5 . . ?
O1 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C15 C22 H22 126.8 . . ?
C20 C22 C15 106.5(3) . . ?
C20 C22 H22 126.8 . . ?
C14 C23 H23 126.3 . . ?
C16 C23 C14 107.4(4) . . ?
C16 C23 H23 126.3 . . ?
C12 C24 H24 119.6 . . ?
C26 C24 C12 120.7(5) . . ?
C26 C24 H24 119.6 . . ?
C15 C25 H25A 109.5 . . ?
C15 C25 H25B 109.5 . . ?
C15 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C24 C26 H26 120.2 . . ?
C24 C26 C30 119.7(4) . . ?
C30 C26 H26 120.2 . . ?
C14 C27 H27A 109.5 . . ?
C14 C27 H27B 109.5 . . ?
C14 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si1 C28 H28A 109.5 . . ?
Si1 C28 H28B 109.5 . . ?
Si1 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C20 C29 H29A 109.5 . . ?
C20 C29 H29B 109.5 . . ?
C20 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C18 C30 H30 119.4 . . ?
C26 C30 C18 121.1(4) . . ?
C26 C30 H30 119.4 . . ?
C16 C31 H31A 109.5 . . ?
C16 C31 H31B 109.5 . . ?
C16 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
Si2 C32 H32A 109.5 . . ?
Si2 C32 H32B 109.5 . . ?
Si2 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
Si1 C33B H33A 109.5 . . ?
Si1 C33B H33B 109.5 . . ?
Si1 C33B H33C 109.5 . . ?
H33A C33B H33B 109.5 . . ?
H33A C33B H33C 109.5 . . ?
H33B C33B H33C 109.5 . . ?
Si1 C34 H34A 109.5 . . ?
Si1 C34 H34B 109.5 . . ?
Si1 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
Si2 C35 H35A 109.5 . . ?
Si2 C35 H35B 109.5 . . ?
Si2 C35 H35C 109.5 . . ?
H35A C35 H35B 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
Si2 C36 H36A 109.5 . . ?
Si2 C36 H36B 109.5 . . ?
Si2 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
N6 Si2' C37 115.5(9) . . ?
N6 Si2' C38 112.4(5) . . ?
N6 Si2' C39 113.0(3) . . ?
C37 Si2' C38 106.9(9) . . ?
C39 Si2' C37 102.2(9) . . ?
C39 Si2' C38 105.8(7) . . ?
Si2' C37 H37A 109.5 . . ?
Si2' C37 H37B 109.5 . . ?
Si2' C37 H37C 109.5 . . ?
H37A C37 H37B 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
Si2' C38 H38A 109.5 . . ?
Si2' C38 H38B 109.5 . . ?
Si2' C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
Si2' C39 H39A 109.5 . . ?
Si2' C39 H39B 109.5 . . ?
Si2' C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Si1 C40 H40A 109.5 . . ?
Si1 C40 H40B 109.5 . . ?
Si1 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
Si1 C33A H33D 109.5 . . ?
Si1 C33A H33E 109.5 . . ?
Si1 C33A H33F 109.5 . . ?
H33D C33A H33E 109.5 . . ?
H33D C33A H33F 109.5 . . ?
H33E C33A H33F 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
Ca1 O1 C2 C1 -12.5(3) . . . . ?
Ca1 O1 C2 C11 167.8(2) . . . . ?
Ca1 N1 C1 C2 13.0(3) . . . . ?
Ca1 N1 C1 C6 -166.5(2) . . . . ?
Ca1 N2 N3 C7 4.5(3) . . . . ?
Ca1 N2 N3 C20 177.7(2) . . . . ?
Ca1 N2 C15 C22 -176.0(3) . . . . ?
Ca1 N2 C15 C25 3.3(6) . . . . ?
Ca1 N5 C14 C23 -167.0(3) . . . . ?
Ca1 N5 C14 C27 12.7(6) . . . . ?
Ca1 N6 Si2' C37 -131.9(9) . . . . ?
Ca1 N6 Si2' C38 105.0(6) . . . . ?
Ca1 N6 Si2' C39 -14.7(4) . . . . ?
P1 N1 C1 C2 -147.2(2) . . . . ?
P1 N1 C1 C6 33.3(4) . . . . ?
P1 C3 C5 C8 179.3(2) . . . . ?
P1 C3 C9 C17 -179.0(3) . . . . ?
P1 C4 C12 C24 176.9(3) . . . . ?
P1 C4 C18 C30 -177.7(3) . . . . ?
Si1 N6 Si2' C37 32.3(10) . . . . ?
Si1 N6 Si2' C38 -90.7(7) . . . . ?
Si1 N6 Si2' C39 149.5(5) . . . . ?
O1 C2 C11 C19 -179.8(3) . . . . ?
N1 P1 C3 C5 0.7(3) . . . . ?
N1 P1 C3 C9 -177.9(2) . . . . ?
N1 P1 C4 C12 58.2(3) . . . . ?
N1 P1 C4 C18 -122.6(3) . . . . ?
N1 P1 C7 N3 -65.4(3) . . . . ?
N1 P1 C7 N4 74.8(3) . . . . ?
N1 C1 C2 O1 -0.1(3) . . . . ?
N1 C1 C2 C11 179.7(3) . . . . ?
N1 C1 C6 C10 179.6(3) . . . . ?
N2 N3 C7 P1 67.1(3) . . . . ?
N2 N3 C7 N4 -73.8(3) . . . . ?
N2 N3 C20 C22 -0.4(4) . . . . ?
N2 N3 C20 C29 -176.8(4) . . . . ?
N2 C15 C22 C20 -0.2(5) . . . . ?
N3 N2 C15 C22 -0.1(4) . . . . ?
N3 N2 C15 C25 179.2(3) . . . . ?
N3 C20 C22 C15 0.4(5) . . . . ?
N4 N5 C14 C23 1.2(4) . . . . ?
N4 N5 C14 C27 -179.1(3) . . . . ?
N4 C16 C23 C14 1.3(4) . . . . ?
N5 N4 C7 P1 -63.1(3) . . . . ?
N5 N4 C7 N3 77.1(3) . . . . ?
N5 N4 C16 C23 -0.6(4) . . . . ?
N5 N4 C16 C31 -179.9(3) . . . . ?
N5 C14 C23 C16 -1.6(5) . . . . ?
C1 C2 C11 C19 0.4(5) . . . . ?
C1 C6 C10 C19 1.0(5) . . . . ?
C2 C1 C6 C10 0.1(4) . . . . ?
C2 C11 C19 C10 0.6(6) . . . . ?
C3 P1 N1 Ca1 112.19(13) . . . . ?
C3 P1 N1 C1 -85.9(3) . . . . ?
C3 P1 C4 C12 -179.1(2) . . . . ?
C3 P1 C4 C18 0.1(3) . . . . ?
C3 P1 C7 N3 171.0(2) . . . . ?
C3 P1 C7 N4 -48.9(3) . . . . ?
C3 C5 C8 C13 0.4(5) . . . . ?
C3 C9 C17 C13 -1.0(6) . . . . ?
C4 P1 N1 Ca1 -127.44(13) . . . . ?
C4 P1 N1 C1 34.4(3) . . . . ?
C4 P1 C3 C5 -120.3(2) . . . . ?
C4 P1 C3 C9 61.2(3) . . . . ?
C4 P1 C7 N3 55.6(3) . . . . ?
C4 P1 C7 N4 -164.2(2) . . . . ?
C4 C12 C24 C26 1.9(6) . . . . ?
C4 C18 C30 C26 -0.4(7) . . . . ?
C5 C3 C9 C17 2.4(5) . . . . ?
C5 C8 C13 C17 1.1(5) . . . . ?
C6 C1 C2 O1 179.4(2) . . . . ?
C6 C1 C2 C11 -0.8(4) . . . . ?
C6 C10 C19 C11 -1.3(6) . . . . ?
C7 P1 N1 Ca1 -7.72(18) . . . . ?
C7 P1 N1 C1 154.2(2) . . . . ?
C7 P1 C3 C5 125.3(2) . . . . ?
C7 P1 C3 C9 -53.3(3) . . . . ?
C7 P1 C4 C12 -65.6(3) . . . . ?
C7 P1 C4 C18 113.6(3) . . . . ?
C7 N3 C20 C22 172.1(3) . . . . ?
C7 N3 C20 C29 -4.3(6) . . . . ?
C7 N4 N5 Ca1 -8.6(3) . . . . ?
C7 N4 N5 C14 179.5(3) . . . . ?
C7 N4 C16 C23 179.5(3) . . . . ?
C7 N4 C16 C31 0.2(6) . . . . ?
C8 C13 C17 C9 -0.8(6) . . . . ?
C9 C3 C5 C8 -2.1(4) . . . . ?
C12 C4 C18 C30 1.6(5) . . . . ?
C12 C24 C26 C30 -0.7(7) . . . . ?
C15 N2 N3 C7 -172.9(3) . . . . ?
C15 N2 N3 C20 0.3(4) . . . . ?
C16 N4 N5 Ca1 171.5(2) . . . . ?
C16 N4 N5 C14 -0.3(3) . . . . ?
C16 N4 C7 P1 116.8(3) . . . . ?
C16 N4 C7 N3 -103.0(4) . . . . ?
C18 C4 C12 C24 -2.3(5) . . . . ?
C20 N3 C7 P1 -104.7(3) . . . . ?
C20 N3 C7 N4 114.4(4) . . . . ?
C21 O1 C2 C1 179.1(3) . . . . ?
C21 O1 C2 C11 -0.7(4) . . . . ?
C24 C26 C30 C18 0.0(8) . . . . ?
C25 C15 C22 C20 -179.4(4) . . . . ?
C27 C14 C23 C16 178.8(4) . . . . ?
C28 Si1 N6 Ca1 129.7(2) . . . . ?
C28 Si1 N6 Si2 -55.8(4) . . . . ?
C28 Si1 N6 Si2' -34.3(4) . . . . ?
C29 C20 C22 C15 176.4(5) . . . . ?
C31 C16 C23 C14 -179.5(4) . . . . ?
C32 Si2 N6 Ca1 -114.7(10) . . . . ?
C32 Si2 N6 Si1 71.8(10) . . . . ?
C33B Si1 N6 Ca1 -3.2(12) . . . . ?
C33B Si1 N6 Si2' -167.2(12) . . . . ?
C34 Si1 N6 Ca1 -121.1(7) . . . . ?
C34 Si1 N6 Si2' 74.9(8) . . . . ?
C35 Si2 N6 Ca1 4.4(6) . . . . ?
C35 Si2 N6 Si1 -169.1(5) . . . . ?
C36 Si2 N6 Ca1 124.2(5) . . . . ?
C36 Si2 N6 Si1 -49.3(6) . . . . ?
C40 Si1 N6 Ca1 -101.9(4) . . . . ?
C40 Si1 N6 Si2 72.7(5) . . . . ?
C33A Si1 N6 Ca1 15.3(6) . . . . ?
C33A Si1 N6 Si2 -170.1(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_complex_1
_database_code_depnum_ccdc_archive 'CCDC 2034135'
_audit_update_record             
;
2020-12-14 deposited with the CCDC.	2020-12-15 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-97
_chemical_name_systematic        
; 
 ? 
;
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C47 H55 Ca N6 O3 P Si2'
_chemical_formula_weight         879.20

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_symmetry_cell_setting           Triclinic
_symmetry_space_group_name_H-M   P-1

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

_cell_length_a                   11.2638(9)
_cell_length_b                   12.9788(10)
_cell_length_c                   17.8234(14)
_cell_angle_alpha                93.4190(10)
_cell_angle_beta                 100.8310(10)
_cell_angle_gamma                95.1520(10)
_cell_volume                     2541.0(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    184.5(2)
_cell_measurement_reflns_used    ?
_cell_measurement_theta_min      ?
_cell_measurement_theta_max      ?

_exptl_crystal_description       block
_exptl_crystal_colour            ?
_exptl_crystal_size_max          0.20
_exptl_crystal_size_mid          0.18
_exptl_crystal_size_min          0.15
_exptl_crystal_density_meas      ?
_exptl_crystal_density_diffrn    1.149
_exptl_crystal_density_method    'not measured'
_exptl_crystal_F_000             932
_exptl_absorpt_coefficient_mu    0.245
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.9527
_exptl_absorpt_correction_T_max  0.9642
_exptl_absorpt_process_details   ?

_exptl_special_details           
; 
 ? 
;

_diffrn_ambient_temperature      184.5(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_monochromator  graphite
_diffrn_measurement_device_type  ?
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_standards_number         ?
_diffrn_standards_interval_count ?
_diffrn_standards_interval_time  ?
_diffrn_standards_decay_%        ?
_diffrn_reflns_number            8199
_diffrn_reflns_av_R_equivalents  0.0255
_diffrn_reflns_av_sigmaI/netI    0.1009
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -12
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.58
_diffrn_reflns_theta_max         25.00
_reflns_number_total             5661
_reflns_number_gt                3552
_reflns_threshold_expression     >2sigma(I)

_computing_data_collection       ?
_computing_cell_refinement       ?
_computing_data_reduction        ?
_computing_structure_solution    'SHELXS-97 (Sheldrick, 1990)'
_computing_structure_refinement  'SHELXL-97 (Sheldrick, 1997)'
_computing_molecular_graphics    ?
_computing_publication_material  ?

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

_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'calc w=1/[σ²(Fo²)+(0.1265P)²+0.0000P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     direct
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       ?
_refine_ls_number_reflns         5661
_refine_ls_number_parameters     483
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1095
_refine_ls_R_factor_gt           0.0811
_refine_ls_wR_factor_ref         0.2303
_refine_ls_wR_factor_gt          0.2092
_refine_ls_goodness_of_fit_ref   0.966
_refine_ls_restrained_S_all      0.966
_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_symmetry_multiplicity
_atom_site_calc_flag
_atom_site_refinement_flags
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1 Ca 0.20712(9) 0.70193(8) 0.23219(6) 0.0320(3) Uani 1 1 d . . .
N1 N 0.1574(4) 0.8039(4) 0.1182(3) 0.0378(10) Uani 1 1 d . . .
N2 N 0.1971(4) 0.9067(3) 0.1385(3) 0.0345(10) Uani 1 1 d . . .
N3 N 0.4015(4) 0.8184(3) 0.2554(3) 0.0353(10) Uani 1 1 d . . .
N4 N 0.3784(4) 0.9172(4) 0.2360(3) 0.0377(10) Uani 1 1 d . . .
N5 N 0.1168(4) 0.8275(3) 0.3039(2) 0.0339(10) Uani 1 1 d . . .
N6 N 0.2930(4) 0.5484(4) 0.2599(3) 0.0416(11) Uani 1 1 d . . .
P1 P 0.16870(12) 0.94263(11) 0.28464(8) 0.0333(3) Uani 1 1 d . . .
Si1 Si 0.32241(16) 0.47274(13) 0.18751(11) 0.0464(4) Uani 1 1 d . . .
Si2 Si 0.32280(17) 0.52574(14) 0.35398(11) 0.0507(5) Uani 1 1 d . . .
C1 C 0.1037(5) 0.7998(5) 0.0437(3) 0.0436(13) Uani 1 1 d . . .
C2 C 0.1093(6) 0.8973(5) 0.0173(4) 0.0516(16) Uani 1 1 d . . .
H2 H 0.0790 0.9142 -0.0321 0.062 Uiso 1 1 calc R . .
C3 C 0.1679(6) 0.9645(5) 0.0776(3) 0.0462(14) Uani 1 1 d . . .
C4 C 0.0478(7) 0.6994(6) -0.0006(4) 0.0622(19) Uani 1 1 d . . .
H4A H 0.1010 0.6764 -0.0329 0.093 Uiso 1 1 calc R . .
H4B H -0.0290 0.7098 -0.0316 0.093 Uiso 1 1 calc R . .
H4C H 0.0356 0.6478 0.0344 0.093 Uiso 1 1 calc R . .
C5 C 0.1969(6) 1.0801(5) 0.0829(4) 0.0613(19) Uani 1 1 d . . .
H5A H 0.1677 1.1106 0.1255 0.092 Uiso 1 1 calc R . .
H5B H 0.1583 1.1069 0.0365 0.092 Uiso 1 1 calc R . .
H5C H 0.2833 1.0968 0.0902 0.092 Uiso 1 1 calc R . .
C6 C 0.5218(5) 0.8206(5) 0.2726(3) 0.0432(13) Uani 1 1 d . . .
C7 C 0.5770(5) 0.9182(5) 0.2643(4) 0.0495(15) Uani 1 1 d . . .
H7 H 0.6599 0.9390 0.2729 0.059 Uiso 1 1 calc R . .
C8 C 0.4842(5) 0.9780(5) 0.2407(4) 0.0440(14) Uani 1 1 d . . .
C9 C 0.5836(6) 0.7249(6) 0.2967(5) 0.0629(18) Uani 1 1 d . . .
H9A H 0.5244 0.6653 0.2883 0.094 Uiso 1 1 calc R . .
H9B H 0.6206 0.7348 0.3501 0.094 Uiso 1 1 calc R . .
H9C H 0.6448 0.7143 0.2670 0.094 Uiso 1 1 calc R . .
C10 C 0.4874(7) 1.0877(6) 0.2186(5) 0.073(2) Uani 1 1 d . . .
H10A H 0.5174 1.0920 0.1718 0.109 Uiso 1 1 calc R . .
H10B H 0.5401 1.1323 0.2585 0.109 Uiso 1 1 calc R . .
H10C H 0.4070 1.1091 0.2115 0.109 Uiso 1 1 calc R . .
C11 C 0.2567(5) 0.9421(4) 0.2151(3) 0.0358(12) Uani 1 1 d . . .
C12 C 0.0417(5) 1.0147(4) 0.2471(3) 0.0395(13) Uani 1 1 d . . .
C13 C -0.0555(6) 0.9642(5) 0.1973(4) 0.0533(16) Uani 1 1 d . . .
H13 H -0.0563 0.8937 0.1843 0.064 Uiso 1 1 calc R . .
C14 C -0.1534(6) 1.0155(7) 0.1656(5) 0.068(2) Uani 1 1 d . . .
H14 H -0.2188 0.9797 0.1315 0.082 Uiso 1 1 calc R . .
C15 C -0.1532(7) 1.1196(6) 0.1850(4) 0.066(2) Uani 1 1 d . . .
H15 H -0.2185 1.1547 0.1640 0.080 Uiso 1 1 calc R . .
C16 C -0.0571(7) 1.1709(6) 0.2348(5) 0.077(2) Uani 1 1 d . . .
H16 H -0.0562 1.2418 0.2466 0.093 Uiso 1 1 calc R . .
C17 C 0.0395(6) 1.1202(5) 0.2685(4) 0.0612(18) Uani 1 1 d . . .
H17 H 0.1023 1.1556 0.3049 0.073 Uiso 1 1 calc R . .
C18 C 0.2627(5) 1.0139(4) 0.3693(3) 0.0384(12) Uani 1 1 d . . .
C19 C 0.3180(6) 1.1130(5) 0.3671(4) 0.0517(15) Uani 1 1 d . . .
H19 H 0.3077 1.1458 0.3217 0.062 Uiso 1 1 calc R . .
C20 C 0.3902(6) 1.1633(6) 0.4349(5) 0.0606(18) Uani 1 1 d . . .
H20 H 0.4285 1.2295 0.4335 0.073 Uiso 1 1 calc R . .
C21 C 0.4051(6) 1.1186(6) 0.5011(4) 0.0582(18) Uani 1 1 d . . .
H21 H 0.4508 1.1541 0.5455 0.070 Uiso 1 1 calc R . .
C22 C 0.3513(5) 1.0178(6) 0.5028(4) 0.0528(16) Uani 1 1 d . . .
H22 H 0.3623 0.9854 0.5484 0.063 Uiso 1 1 calc R . .
C23 C 0.2823(5) 0.9666(5) 0.4376(3) 0.0408(13) Uani 1 1 d . . .
H23 H 0.2481 0.8990 0.4392 0.049 Uiso 1 1 calc R . .
C24 C 0.0321(4) 0.8112(5) 0.3520(3) 0.0385(13) Uani 1 1 d . . .
C25 C -0.0082(5) 0.7088(5) 0.3617(3) 0.0440(14) Uani 1 1 d . . .
H25 H 0.0211 0.6551 0.3360 0.053 Uiso 1 1 calc R . .
C26 C -0.0908(6) 0.6846(7) 0.4086(4) 0.060(2) Uani 1 1 d . . .
H26 H -0.1143 0.6155 0.4147 0.072 Uiso 1 1 calc R . .
C27 C -0.1367(6) 0.7602(7) 0.4450(4) 0.064(2) Uani 1 1 d . . .
H27 H -0.1938 0.7436 0.4750 0.076 Uiso 1 1 calc R . .
C28 C -0.0986(6) 0.8646(6) 0.4378(4) 0.0594(18) Uani 1 1 d . . .
H28 H -0.1288 0.9175 0.4638 0.071 Uiso 1 1 calc R . .
C29 C -0.0158(5) 0.8874(6) 0.3919(3) 0.0469(14) Uani 1 1 d . . .
H29 H 0.0090 0.9567 0.3873 0.056 Uiso 1 1 calc R . .
C30 C 0.2488(7) 0.5188(7) 0.0952(4) 0.071(2) Uani 1 1 d . . .
H30A H 0.1621 0.5075 0.0898 0.107 Uiso 1 1 calc R . .
H30B H 0.2734 0.4813 0.0537 0.107 Uiso 1 1 calc R . .
H30C H 0.2728 0.5916 0.0944 0.107 Uiso 1 1 calc R . .
C31 C 0.4862(7) 0.4707(8) 0.1833(5) 0.083(2) Uani 1 1 d . . .
H31A H 0.5259 0.5401 0.1923 0.125 Uiso 1 1 calc R . .
H31B H 0.4935 0.4421 0.1336 0.125 Uiso 1 1 calc R . .
H31C H 0.5235 0.4287 0.2218 0.125 Uiso 1 1 calc R . .
C32 C 0.2629(9) 0.3318(6) 0.1843(6) 0.084(3) Uani 1 1 d . . .
H32A H 0.3090 0.3000 0.2260 0.126 Uiso 1 1 calc R . .
H32B H 0.2704 0.2970 0.1367 0.126 Uiso 1 1 calc R . .
H32C H 0.1789 0.3265 0.1887 0.126 Uiso 1 1 calc R . .
C33 C 0.3294(7) 0.6505(6) 0.4141(4) 0.0638(18) Uani 1 1 d . . .
H33A H 0.3931 0.6987 0.4039 0.096 Uiso 1 1 calc R . .
H33B H 0.3454 0.6374 0.4673 0.096 Uiso 1 1 calc R . .
H33C H 0.2531 0.6792 0.4018 0.096 Uiso 1 1 calc R . .
C34 C 0.4740(8) 0.4682(8) 0.3851(5) 0.089(3) Uani 1 1 d . . .
H34A H 0.4670 0.3977 0.3638 0.134 Uiso 1 1 calc R . .
H34B H 0.4933 0.4699 0.4400 0.134 Uiso 1 1 calc R . .
H34C H 0.5374 0.5082 0.3671 0.134 Uiso 1 1 calc R . .
C35 C 0.2057(9) 0.4343(7) 0.3851(6) 0.095(3) Uani 1 1 d . . .
H35A H 0.1261 0.4543 0.3662 0.143 Uiso 1 1 calc R . .
H35B H 0.2202 0.4370 0.4400 0.143 Uiso 1 1 calc R . .
H35C H 0.2108 0.3650 0.3649 0.143 Uiso 1 1 calc R . .
O1 O 0.0068(3) 0.6082(3) 0.1856(3) 0.0474(10) Uani 1 1 d . . .
C36 C -0.0267(6) 0.4986(7) 0.1893(6) 0.0791(13) Uani 1 1 d . . .
H36A H 0.0108 0.4577 0.1546 0.095 Uiso 1 1 calc R . .
H36B H -0.0004 0.4784 0.2409 0.095 Uiso 1 1 calc R . .
C37 C -0.1575(6) 0.4822(6) 0.1672(6) 0.0791(13) Uani 1 1 d . . .
H37A H -0.1803 0.4342 0.1219 0.095 Uiso 1 1 calc R . .
H37B H -0.1914 0.4523 0.2082 0.095 Uiso 1 1 calc R . .
C38 C -0.2023(6) 0.5746(6) 0.1525(6) 0.0791(13) Uani 1 1 d . . .
H38A H -0.2598 0.5879 0.1853 0.095 Uiso 1 1 calc R . .
H38B H -0.2448 0.5714 0.0997 0.095 Uiso 1 1 calc R . .
C39 C -0.1025(6) 0.6596(7) 0.1664(6) 0.0791(13) Uani 1 1 d . . .
H39A H -0.1018 0.6970 0.1209 0.095 Uiso 1 1 calc R . .
H39B H -0.1105 0.7080 0.2084 0.095 Uiso 1 1 calc R . .
O2 O 0.8383(8) 0.3721(8) 0.3464(5) 0.136(3) Uiso 1 1 d . . .
C40 C 0.7270(10) 0.3088(9) 0.3242(7) 0.107(3) Uiso 1 1 d . . .
C41 C 0.7318(9) 0.2229(8) 0.3758(6) 0.094(3) Uiso 1 1 d . . .
C42 C 0.8471(9) 0.2410(8) 0.4302(6) 0.093(3) Uiso 1 1 d . . .
C43 C 0.8936(12) 0.3522(11) 0.4279(9) 0.127(4) Uiso 1 1 d . . .
O3 O 0.568(2) 0.243(2) 1.0352(16) 0.340(11) Uiso 1 1 d . . .
C44 C 0.4896(17) 0.2910(14) 0.9690(10) 0.155(5) Uiso 1 1 d . . .
C45 C 0.4011(17) 0.2133(16) 0.9365(11) 0.169(6) Uiso 1 1 d . . .
C46 C 0.4246(12) 0.1222(11) 0.9692(8) 0.114(3) Uiso 1 1 d . . .
C47 C 0.5452(13) 0.1243(12) 0.9691(9) 0.134(4) Uiso 1 1 d . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ca1 N6 2.331(5) . ?
Ca1 N5 2.421(5) . ?
Ca1 O1 2.438(4) . ?
Ca1 N1 2.494(4) . ?
Ca1 N3 2.498(4) . ?
N1 C1 1.347(8) . ?
N1 N2 1.372(7) . ?
N2 C3 1.363(7) . ?
N2 C11 1.433(7) . ?
N3 C6 1.329(7) . ?
N3 N4 1.382(6) . ?
N4 C8 1.356(6) . ?
N4 C11 1.423(7) . ?
N5 C24 1.408(6) . ?
N5 P1 1.635(4) . ?
N6 Si1 1.675(6) . ?
N6 Si2 1.696(5) . ?
P1 C11 1.726(6) . ?
P1 C18 1.820(6) . ?
P1 C12 1.823(6) . ?
Si1 C30 1.856(8) . ?
Si1 C31 1.863(7) . ?
Si1 C32 1.885(7) . ?
Si2 C33 1.875(8) . ?
Si2 C35 1.878(7) . ?
Si2 C34 1.921(8) . ?
C1 C2 1.376(8) . ?
C1 C4 1.504(9) . ?
C2 C3 1.366(9) . ?
C3 C5 1.500(9) . ?
C6 C7 1.389(9) . ?
C6 C9 1.522(9) . ?
C7 C8 1.374(9) . ?
C8 C10 1.499(9) . ?
C12 C13 1.361(9) . ?
C12 C17 1.403(9) . ?
C13 C14 1.386(10) . ?
C14 C15 1.375(12) . ?
C15 C16 1.358(11) . ?
C16 C17 1.380(10) . ?
C18 C19 1.384(8) . ?
C18 C23 1.385(8) . ?
C19 C20 1.411(10) . ?
C20 C21 1.334(10) . ?
C21 C22 1.395(10) . ?
C22 C23 1.368(9) . ?
C24 C29 1.390(9) . ?
C24 C25 1.397(8) . ?
C25 C26 1.391(8) . ?
C26 C27 1.337(12) . ?
C27 C28 1.405(11) . ?
C28 C29 1.376(8) . ?
O1 C39 1.447(9) . ?
O1 C36 1.447(9) . ?
C36 C37 1.445(10) . ?
C37 C38 1.363(11) . ?
C38 C39 1.478(10) . ?
O2 C40 1.412(12) . ?
O2 C43 1.517(15) . ?
C40 C41 1.485(14) . ?
C41 C42 1.459(13) . ?
C42 C43 1.495(16) . ?
O3 C44 1.54(3) . ?
O3 C47 1.85(3) . ?
C44 C45 1.37(2) . ?
C45 C46 1.37(2) . ?
C46 C47 1.356(17) . ?

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
N6 Ca1 N5 134.54(16) . . ?
N6 Ca1 O1 91.68(15) . . ?
N5 Ca1 O1 89.73(15) . . ?
N6 Ca1 N1 137.06(17) . . ?
N5 Ca1 N1 88.33(15) . . ?
O1 Ca1 N1 85.13(14) . . ?
N6 Ca1 N3 96.96(15) . . ?
N5 Ca1 N3 90.19(15) . . ?
O1 Ca1 N3 167.93(14) . . ?
N1 Ca1 N3 82.80(14) . . ?
C1 N1 N2 105.3(4) . . ?
C1 N1 Ca1 145.3(4) . . ?
N2 N1 Ca1 109.4(3) . . ?
C3 N2 N1 110.5(4) . . ?
C3 N2 C11 127.9(5) . . ?
N1 N2 C11 121.5(4) . . ?
C6 N3 N4 105.7(4) . . ?
C6 N3 Ca1 144.0(4) . . ?
N4 N3 Ca1 109.8(3) . . ?
C8 N4 N3 110.2(5) . . ?
C8 N4 C11 129.5(5) . . ?
N3 N4 C11 120.3(4) . . ?
C24 N5 P1 123.3(4) . . ?
C24 N5 Ca1 129.5(3) . . ?
P1 N5 Ca1 107.1(2) . . ?
Si1 N6 Si2 126.1(3) . . ?
Si1 N6 Ca1 118.5(2) . . ?
Si2 N6 Ca1 115.4(3) . . ?
N5 P1 C11 114.5(3) . . ?
N5 P1 C18 111.3(2) . . ?
C11 P1 C18 106.2(2) . . ?
N5 P1 C12 109.5(2) . . ?
C11 P1 C12 105.1(3) . . ?
C18 P1 C12 110.1(3) . . ?
N6 Si1 C30 109.1(3) . . ?
N6 Si1 C31 115.5(4) . . ?
C30 Si1 C31 106.2(4) . . ?
N6 Si1 C32 115.1(3) . . ?
C30 Si1 C32 105.6(4) . . ?
C31 Si1 C32 104.5(4) . . ?
N6 Si2 C33 109.6(3) . . ?
N6 Si2 C35 115.0(4) . . ?
C33 Si2 C35 105.6(4) . . ?
N6 Si2 C34 113.5(3) . . ?
C33 Si2 C34 107.6(4) . . ?
C35 Si2 C34 105.1(4) . . ?
N1 C1 C2 110.5(6) . . ?
N1 C1 C4 122.0(5) . . ?
C2 C1 C4 127.5(6) . . ?
C3 C2 C1 107.0(5) . . ?
N2 C3 C2 106.7(5) . . ?
N2 C3 C5 122.6(6) . . ?
C2 C3 C5 130.6(6) . . ?
N3 C6 C7 110.8(5) . . ?
N3 C6 C9 121.7(5) . . ?
C7 C6 C9 127.5(5) . . ?
C8 C7 C6 106.1(5) . . ?
N4 C8 C7 107.2(5) . . ?
N4 C8 C10 122.0(6) . . ?
C7 C8 C10 130.7(5) . . ?
N4 C11 N2 114.9(5) . . ?
N4 C11 P1 118.1(4) . . ?
N2 C11 P1 117.4(4) . . ?
C13 C12 C17 118.6(6) . . ?
C13 C12 P1 118.9(5) . . ?
C17 C12 P1 122.5(5) . . ?
C12 C13 C14 121.5(7) . . ?
C15 C14 C13 119.6(8) . . ?
C16 C15 C14 119.5(7) . . ?
C15 C16 C17 121.5(8) . . ?
C16 C17 C12 119.2(7) . . ?
C19 C18 C23 118.9(5) . . ?
C19 C18 P1 121.9(5) . . ?
C23 C18 P1 119.1(4) . . ?
C18 C19 C20 118.8(6) . . ?
C21 C20 C19 121.9(6) . . ?
C20 C21 C22 119.2(6) . . ?
C23 C22 C21 120.2(6) . . ?
C22 C23 C18 121.0(6) . . ?
C29 C24 C25 115.8(5) . . ?
C29 C24 N5 126.5(5) . . ?
C25 C24 N5 117.7(5) . . ?
C26 C25 C24 122.1(7) . . ?
C27 C26 C25 120.3(7) . . ?
C26 C27 C28 120.0(6) . . ?
C29 C28 C27 119.0(7) . . ?
C28 C29 C24 122.7(6) . . ?
C39 O1 C36 109.0(5) . . ?
C39 O1 Ca1 123.0(4) . . ?
C36 O1 Ca1 126.6(4) . . ?
C37 C36 O1 106.5(7) . . ?
C38 C37 C36 109.5(6) . . ?
C37 C38 C39 110.3(6) . . ?
O1 C39 C38 104.5(6) . . ?
C40 O2 C43 108.3(8) . . ?
O2 C40 C41 106.7(9) . . ?
C42 C41 C40 107.4(8) . . ?
C41 C42 C43 106.8(9) . . ?
C42 C43 O2 101.2(11) . . ?
C44 O3 C47 85.4(15) . . ?
C45 C44 O3 104.9(15) . . ?
C44 C45 C46 110.0(16) . . ?
C47 C46 C45 99.8(13) . . ?
C46 C47 O3 87.7(14) . . ?

_diffrn_measured_fraction_theta_max 0.632
_diffrn_reflns_theta_full        25.00
_diffrn_measured_fraction_theta_full 0.632
_refine_diff_density_max         0.889
_refine_diff_density_min         -0.423
_refine_diff_density_rms         0.079
