# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2018

####################################################################### 
# 
# 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_complex3
_database_code_depnum_ccdc_archive 'CCDC 1835586'
_audit_update_record             
;
2018-07-24 deposited with the CCDC.
2018-07-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C53 H83 Ca N4 O2 Si2'
_chemical_formula_weight         904.49

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'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   10.9102(10)
_cell_length_b                   13.5063(13)
_cell_length_c                   19.3671(19)
_cell_angle_alpha                92.792(2)
_cell_angle_beta                 102.919(2)
_cell_angle_gamma                91.739(2)
_cell_volume                     2775.8(5)
_cell_formula_units_Z            2
_cell_measurement_temperature    184.5(2)
_cell_measurement_reflns_used    6571
_cell_measurement_theta_min      1.807
_cell_measurement_theta_max      26.097

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.082
_exptl_crystal_F_000             986
_exptl_transmission_factor_min   0.729
_exptl_transmission_factor_max   0.788
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.196
_shelx_estimated_absorpt_T_min   0.962
_shelx_estimated_absorpt_T_max   0.971
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      184.5(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       ?
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            14670
_diffrn_reflns_av_unetI/netI     0.0896
_diffrn_reflns_av_R_equivalents  0.0338
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         1.807
_diffrn_reflns_theta_max         26.097
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measured_fraction_theta_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_point_group_measured_fraction_full 0.981
_reflns_number_total             10692
_reflns_number_gt                6571
_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       'Bruker SMART'
_computing_cell_refinement       ?
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker 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)+(0.1434P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10692
_refine_ls_number_parameters     582
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1286
_refine_ls_R_factor_gt           0.0789
_refine_ls_wR_factor_ref         0.2577
_refine_ls_wR_factor_gt          0.2009
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.026
_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
Ca1 Ca 0.94439(7) 0.75464(6) 0.16876(4) 0.0295(2) Uani 1 1 d . . . . .
C1 C 0.9864(3) 0.6271(3) 0.28300(18) 0.0258(8) Uani 1 1 d . . . . .
C2 C 1.0024(3) 0.5603(3) 0.34521(18) 0.0272(8) Uani 1 1 d . . . . .
H2A H 1.0477 0.5029 0.3345 0.033 Uiso 1 1 calc R U . . .
H2B H 1.0544 0.5961 0.3866 0.033 Uiso 1 1 calc R U . . .
C3 C 0.8831(3) 0.5245(3) 0.36375(19) 0.0291(8) Uani 1 1 d . . . . .
C4 C 0.7847(3) 0.5887(3) 0.3625(2) 0.0374(9) Uani 1 1 d . . . . .
H4 H 0.7913 0.6521 0.3466 0.045 Uiso 1 1 calc R U . . .
C5 C 0.6776(4) 0.5597(4) 0.3845(3) 0.0530(12) Uani 1 1 d . . . . .
H5 H 0.6135 0.6037 0.3839 0.064 Uiso 1 1 calc R U . . .
C6 C 0.6663(4) 0.4659(4) 0.4070(3) 0.0588(14) Uani 1 1 d . . . . .
H6 H 0.5943 0.4464 0.4219 0.071 Uiso 1 1 calc R U . . .
C7 C 0.7604(5) 0.4008(4) 0.4078(3) 0.0547(13) Uani 1 1 d . . . . .
H7 H 0.7512 0.3371 0.4228 0.066 Uiso 1 1 calc R U . . .
C8 C 0.8706(4) 0.4287(3) 0.3863(2) 0.0362(9) Uani 1 1 d . . . . .
N3 N 0.9711(4) 0.3643(2) 0.38799(19) 0.0446(9) Uani 1 1 d . . . . .
C9 C 0.9334(6) 0.2599(3) 0.3718(3) 0.0695(16) Uani 1 1 d . . . . .
H9A H 0.9063 0.2334 0.4113 0.104 Uiso 1 1 calc R U . . .
H9B H 1.0036 0.2241 0.3630 0.104 Uiso 1 1 calc R U . . .
H9C H 0.8655 0.2533 0.3304 0.104 Uiso 1 1 calc R U . . .
C10 C 1.0663(5) 0.3785(4) 0.4542(3) 0.0646(15) Uani 1 1 d . . . . .
H10A H 1.0913 0.4476 0.4627 0.097 Uiso 1 1 calc R U . . .
H10B H 1.1382 0.3409 0.4508 0.097 Uiso 1 1 calc R U . . .
H10C H 1.0321 0.3564 0.4926 0.097 Uiso 1 1 calc R U . . .
N1 N 1.0220(3) 0.7227(2) 0.29229(15) 0.0290(7) Uani 1 1 d . . . . .
C11 C 1.0906(3) 0.7655(3) 0.35861(19) 0.0293(8) Uani 1 1 d . . . . .
C12 C 1.0334(4) 0.8341(3) 0.3975(2) 0.0335(9) Uani 1 1 d . . . . .
C13 C 1.1042(4) 0.8809(3) 0.4605(2) 0.0446(11) Uani 1 1 d . . . . .
H13 H 1.0667 0.9269 0.4856 0.054 Uiso 1 1 calc R U . . .
C14 C 1.2303(4) 0.8595(3) 0.4864(2) 0.0485(11) Uani 1 1 d . . . . .
H14 H 1.2763 0.8901 0.5287 0.058 Uiso 1 1 calc R U . . .
C15 C 1.2844(4) 0.7929(3) 0.4482(2) 0.0425(10) Uani 1 1 d . . . . .
H15 H 1.3683 0.7788 0.4652 0.051 Uiso 1 1 calc R U . . .
C16 C 1.2183(4) 0.7457(3) 0.3850(2) 0.0359(9) Uani 1 1 d . . . . .
C17 C 0.8986(4) 0.8630(3) 0.3717(2) 0.0394(10) Uani 1 1 d . . . . .
H17 H 0.8603 0.8188 0.3304 0.047 Uiso 1 1 calc R U . . .
C18 C 0.8926(5) 0.9701(3) 0.3475(3) 0.0602(13) Uani 1 1 d . . . . .
H18A H 0.9428 1.0138 0.3843 0.090 Uiso 1 1 calc R U . . .
H18B H 0.8069 0.9898 0.3380 0.090 Uiso 1 1 calc R U . . .
H18C H 0.9243 0.9734 0.3053 0.090 Uiso 1 1 calc R U . . .
C19 C 0.8193(4) 0.8516(4) 0.4277(2) 0.0509(12) Uani 1 1 d . . . . .
H19A H 0.8207 0.7843 0.4416 0.076 Uiso 1 1 calc R U . . .
H19B H 0.7341 0.8681 0.4080 0.076 Uiso 1 1 calc R U . . .
H19C H 0.8538 0.8953 0.4685 0.076 Uiso 1 1 calc R U . . .
C20 C 1.2869(4) 0.6754(3) 0.3451(2) 0.0453(11) Uani 1 1 d . . . . .
H20 H 1.2250 0.6451 0.3043 0.054 Uiso 1 1 calc R U . . .
C21 C 1.3459(4) 0.5904(4) 0.3907(3) 0.0655(15) Uani 1 1 d . . . . .
H21A H 1.4116 0.6174 0.4292 0.098 Uiso 1 1 calc R U . . .
H21B H 1.3803 0.5439 0.3618 0.098 Uiso 1 1 calc R U . . .
H21C H 1.2823 0.5572 0.4093 0.098 Uiso 1 1 calc R U . . .
C22 C 1.3894(5) 0.7302(4) 0.3162(3) 0.0584(13) Uani 1 1 d . . . . .
H22A H 1.3530 0.7838 0.2890 0.088 Uiso 1 1 calc R U . . .
H22B H 1.4238 0.6848 0.2866 0.088 Uiso 1 1 calc R U . . .
H22C H 1.4551 0.7561 0.3552 0.088 Uiso 1 1 calc R U . . .
N2 N 0.9321(3) 0.5931(2) 0.21689(15) 0.0283(7) Uani 1 1 d . . . . .
C23 C 0.8947(3) 0.4914(3) 0.20292(18) 0.0288(8) Uani 1 1 d . . . . .
C24 C 0.9835(4) 0.4167(3) 0.2057(2) 0.0334(9) Uani 1 1 d . . . . .
C25 C 0.9426(4) 0.3188(3) 0.1907(2) 0.0477(11) Uani 1 1 d . . . . .
H25 H 1.0013 0.2698 0.1930 0.057 Uiso 1 1 calc R U . . .
C26 C 0.8139(5) 0.2920(3) 0.1722(3) 0.0536(12) Uani 1 1 d . . . . .
H26 H 0.7871 0.2256 0.1641 0.064 Uiso 1 1 calc R U . . .
C27 C 0.7274(4) 0.3651(3) 0.1660(2) 0.0419(10) Uani 1 1 d . . . . .
H27 H 0.6421 0.3476 0.1517 0.050 Uiso 1 1 calc R U . . .
C28 C 0.7649(3) 0.4637(3) 0.1806(2) 0.0329(9) Uani 1 1 d . . . . .
C29 C 0.6666(4) 0.5418(3) 0.1675(2) 0.0422(10) Uani 1 1 d . . . . .
H29 H 0.7028 0.6026 0.1951 0.051 Uiso 1 1 calc R U . . .
C30 C 0.5461(4) 0.5130(4) 0.1899(3) 0.0676(16) Uani 1 1 d . . . . .
H30A H 0.5050 0.4568 0.1607 0.101 Uiso 1 1 calc R U . . .
H30B H 0.4913 0.5677 0.1846 0.101 Uiso 1 1 calc R U . . .
H30C H 0.5660 0.4962 0.2387 0.101 Uiso 1 1 calc R U . . .
C31 C 0.6394(5) 0.5639(4) 0.0889(3) 0.0645(14) Uani 1 1 d . . . . .
H31A H 0.7151 0.5889 0.0773 0.097 Uiso 1 1 calc R U . . .
H31B H 0.5763 0.6127 0.0798 0.097 Uiso 1 1 calc R U . . .
H31C H 0.6096 0.5042 0.0605 0.097 Uiso 1 1 calc R U . . .
C32 C 1.1251(4) 0.4406(3) 0.2190(2) 0.0404(10) Uani 1 1 d . . . . .
H32 H 1.1408 0.5082 0.2408 0.049 Uiso 1 1 calc R U . . .
C33 C 1.2054(5) 0.3724(4) 0.2689(3) 0.0667(15) Uani 1 1 d . . . . .
H33A H 1.1755 0.3698 0.3118 0.100 Uiso 1 1 calc R U . . .
H33B H 1.2914 0.3972 0.2800 0.100 Uiso 1 1 calc R U . . .
H33C H 1.2002 0.3069 0.2465 0.100 Uiso 1 1 calc R U . . .
C34 C 1.1651(5) 0.4400(5) 0.1490(3) 0.0748(17) Uani 1 1 d . . . . .
H34A H 1.1532 0.3742 0.1269 0.112 Uiso 1 1 calc R U . . .
H34B H 1.2523 0.4609 0.1572 0.112 Uiso 1 1 calc R U . . .
H34C H 1.1152 0.4847 0.1184 0.112 Uiso 1 1 calc R U . . .
N4 N 0.7716(3) 0.8228(3) 0.09291(18) 0.0405(8) Uani 1 1 d . . . . .
Si1 Si 0.69318(11) 0.86949(9) 0.15187(7) 0.0443(3) Uani 1 1 d . . . . .
C35 C 0.5261(5) 0.8287(4) 0.1413(3) 0.0707(16) Uani 1 1 d . . . . .
H35A H 0.4780 0.8495 0.0970 0.106 Uiso 1 1 calc R U . . .
H35B H 0.4942 0.8578 0.1796 0.106 Uiso 1 1 calc R U . . .
H35C H 0.5196 0.7577 0.1418 0.106 Uiso 1 1 calc R U . . .
C36 C 0.6974(6) 1.0075(4) 0.1655(3) 0.0770(17) Uani 1 1 d . . . . .
H36A H 0.7813 1.0336 0.1684 0.115 Uiso 1 1 calc R U . . .
H36B H 0.6722 1.0252 0.2088 0.115 Uiso 1 1 calc R U . . .
H36C H 0.6407 1.0346 0.1264 0.115 Uiso 1 1 calc R U . . .
Si2 Si 0.74192(13) 0.83885(12) 0.00564(7) 0.0590(4) Uani 1 1 d . . . . .
C37 C 0.6855(7) 0.9636(6) -0.0220(4) 0.107(3) Uani 1 1 d . . . . .
H37A H 0.6065 0.9741 -0.0093 0.160 Uiso 1 1 calc R U . . .
H37B H 0.6748 0.9665 -0.0724 0.160 Uiso 1 1 calc R U . . .
H37C H 0.7463 1.0141 0.0016 0.160 Uiso 1 1 calc R U . . .
C38 C 0.6287(8) 0.7460(7) -0.0503(3) 0.131(3) Uani 1 1 d . . . . .
H38A H 0.6569 0.6805 -0.0405 0.197 Uiso 1 1 calc R U . . .
H38B H 0.6235 0.7569 -0.0995 0.197 Uiso 1 1 calc R U . . .
H38C H 0.5472 0.7527 -0.0400 0.197 Uiso 1 1 calc R U . . .
O1 O 1.0700(3) 0.9055(2) 0.18513(16) 0.0472(8) Uani 1 1 d . . . . .
C39 C 1.1642(5) 0.9507(3) 0.2441(3) 0.0615(14) Uani 1 1 d . . . . .
H39A H 1.2479 0.9320 0.2408 0.074 Uiso 1 1 calc R U . . .
H39B H 1.1488 0.9307 0.2890 0.074 Uiso 1 1 calc R U . . .
C40 C 1.1506(7) 1.0613(4) 0.2376(3) 0.087(2) Uani 1 1 d . . . . .
H40A H 1.0955 1.0866 0.2668 0.104 Uiso 1 1 calc R U . . .
H40B H 1.2319 1.0965 0.2521 0.104 Uiso 1 1 calc R U . . .
C41 C 1.0967(8) 1.0722(4) 0.1634(4) 0.107(3) Uani 1 1 d . . . . .
H41 H 1.0878 1.1319 0.1412 0.129 Uiso 1 1 calc R U . . .
C42 C 1.0581(5) 0.9737(4) 0.1286(3) 0.0702(16) Uani 1 1 d . . . . .
H42A H 0.9718 0.9730 0.1014 0.084 Uiso 1 1 calc R U . . .
H42B H 1.1120 0.9555 0.0968 0.084 Uiso 1 1 calc R U . . .
O2 O 1.0760(3) 0.7067(2) 0.09154(15) 0.0480(8) Uani 1 1 d . . . . .
C43 C 1.0308(5) 0.6508(4) 0.0249(3) 0.0654(15) Uani 1 1 d . . . . .
H43A H 0.9807 0.6919 -0.0094 0.079 Uiso 1 1 calc R U . . .
H43B H 0.9790 0.5939 0.0312 0.079 Uiso 1 1 calc R U . . .
C44 C 1.1425(5) 0.6179(4) -0.0002(3) 0.0629(14) Uani 1 1 d . . . . .
H44A H 1.1280 0.6183 -0.0515 0.076 Uiso 1 1 calc R U . . .
H44B H 1.1643 0.5519 0.0144 0.076 Uiso 1 1 calc R U . . .
C45 C 1.2425(6) 0.6929(5) 0.0347(4) 0.095(2) Uani 1 1 d . . . . .
H45A H 1.3246 0.6641 0.0432 0.114 Uiso 1 1 calc R U . . .
H45B H 1.2434 0.7491 0.0054 0.114 Uiso 1 1 calc R U . . .
C46 C 1.2101(4) 0.7238(5) 0.1024(3) 0.0768(18) Uani 1 1 d . . . . .
H46A H 1.2541 0.6851 0.1404 0.092 Uiso 1 1 calc R U . . .
H46B H 1.2331 0.7934 0.1146 0.092 Uiso 1 1 calc R U . . .
C47 C 0.4918(5) 0.1735(6) 0.3331(4) 0.083(2) Uani 1 1 d . . . . .
C48 C 0.4978(6) 0.0655(6) 0.3352(4) 0.100(2) Uani 1 1 d . . . . .
H48 H 0.5344 0.0272 0.3047 0.120 Uiso 1 1 calc R U . . .
C49 C 0.4444(7) 0.0250(6) 0.3867(5) 0.096(2) Uani 1 1 d . . . . .
H49 H 0.4452 -0.0432 0.3911 0.116 Uiso 1 1 calc R U . . .
C50 C 0.3907(7) 0.0819(7) 0.4313(4) 0.100(2) Uani 1 1 d . . . . .
H50 H 0.3566 0.0515 0.4653 0.120 Uiso 1 1 calc R U . . .
C51 C 0.3859(7) 0.1832(8) 0.4271(5) 0.116(3) Uani 1 1 d . . . . .
H51 H 0.3496 0.2213 0.4579 0.139 Uiso 1 1 calc R U . . .
C52 C 0.4334(6) 0.2242(5) 0.3792(4) 0.0817(18) Uani 1 1 d . . . . .
H52 H 0.4276 0.2924 0.3758 0.098 Uiso 1 1 calc R U . . .
C53 C 0.5390(8) 0.2193(8) 0.2770(5) 0.142(3) Uani 1 1 d . . . . .
H53A H 0.4791 0.2070 0.2326 0.213 Uiso 1 1 calc R U . . .
H53B H 0.6176 0.1915 0.2737 0.213 Uiso 1 1 calc R U . . .
H53C H 0.5513 0.2895 0.2877 0.213 Uiso 1 1 calc R U . . .
H1 H 0.759(4) 0.831(3) 0.215(2) 0.065(14) Uiso 1 1 d . . . . .
H2 H 0.845(6) 0.829(5) -0.028(3) 0.12(2) 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 N4 2.358(3) . ?
Ca1 O2 2.375(3) . ?
Ca1 O1 2.389(3) . ?
Ca1 N1 2.418(3) . ?
Ca1 N2 2.426(3) . ?
Ca1 C1 2.836(4) . ?
C1 N1 1.329(4) . ?
C1 N2 1.338(4) . ?
C1 C2 1.522(5) . ?
C2 C3 1.499(5) . ?
C3 C4 1.397(5) . ?
C3 C8 1.398(5) . ?
C4 C5 1.381(6) . ?
C5 C6 1.372(7) . ?
C6 C7 1.371(7) . ?
C7 C8 1.404(6) . ?
C8 N3 1.416(5) . ?
N3 C9 1.457(6) . ?
N3 C10 1.458(6) . ?
N1 C11 1.420(4) . ?
C11 C16 1.411(5) . ?
C11 C12 1.411(5) . ?
C12 C13 1.400(5) . ?
C12 C17 1.513(5) . ?
C13 C14 1.398(6) . ?
C14 C15 1.366(6) . ?
C15 C16 1.388(6) . ?
C16 C20 1.514(6) . ?
C17 C18 1.540(6) . ?
C17 C19 1.542(6) . ?
C20 C22 1.543(6) . ?
C20 C21 1.550(6) . ?
N2 C23 1.417(4) . ?
C23 C24 1.413(5) . ?
C23 C28 1.418(5) . ?
C24 C25 1.379(6) . ?
C24 C32 1.530(5) . ?
C25 C26 1.401(6) . ?
C26 C27 1.378(6) . ?
C27 C28 1.378(5) . ?
C28 C29 1.516(5) . ?
C29 C30 1.520(6) . ?
C29 C31 1.530(6) . ?
C32 C34 1.514(7) . ?
C32 C33 1.519(6) . ?
N4 Si2 1.674(4) . ?
N4 Si1 1.683(4) . ?
Si1 C35 1.851(5) . ?
Si1 C36 1.867(5) . ?
Si2 C38 1.857(7) . ?
Si2 C37 1.873(6) . ?
O1 C39 1.450(5) . ?
O1 C42 1.451(6) . ?
C39 C40 1.514(7) . ?
C40 C41 1.443(8) . ?
C41 C42 1.467(8) . ?
O2 C43 1.440(5) . ?
O2 C46 1.441(5) . ?
C43 C44 1.482(7) . ?
C44 C45 1.487(7) . ?
C45 C46 1.476(8) . ?
C47 C52 1.376(9) . ?
C47 C53 1.458(9) . ?
C47 C48 1.464(10) . ?
C48 C49 1.388(10) . ?
C49 C50 1.367(11) . ?
C50 C51 1.375(10) . ?
C51 C52 1.297(10) . ?

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
N4 Ca1 O2 103.65(12) . . ?
N4 Ca1 O1 93.87(11) . . ?
O2 Ca1 O1 83.66(11) . . ?
N4 Ca1 N1 140.68(12) . . ?
O2 Ca1 N1 115.67(11) . . ?
O1 Ca1 N1 90.19(10) . . ?
N4 Ca1 N2 122.76(11) . . ?
O2 Ca1 N2 95.53(11) . . ?
O1 Ca1 N2 142.09(10) . . ?
N1 Ca1 N2 55.97(10) . . ?
N4 Ca1 C1 137.79(11) . . ?
O2 Ca1 C1 107.84(11) . . ?
O1 Ca1 C1 116.68(10) . . ?
N1 Ca1 C1 27.88(10) . . ?
N2 Ca1 C1 28.10(10) . . ?
N1 C1 N2 117.0(3) . . ?
N1 C1 C2 121.5(3) . . ?
N2 C1 C2 121.6(3) . . ?
N1 C1 Ca1 58.29(18) . . ?
N2 C1 Ca1 58.68(18) . . ?
C2 C1 Ca1 176.9(2) . . ?
C3 C2 C1 115.7(3) . . ?
C4 C3 C8 118.8(4) . . ?
C4 C3 C2 120.2(3) . . ?
C8 C3 C2 120.9(3) . . ?
C5 C4 C3 121.2(4) . . ?
C6 C5 C4 119.8(4) . . ?
C7 C6 C5 120.3(4) . . ?
C6 C7 C8 121.0(4) . . ?
C3 C8 C7 118.9(4) . . ?
C3 C8 N3 118.5(4) . . ?
C7 C8 N3 122.6(4) . . ?
C8 N3 C9 115.0(4) . . ?
C8 N3 C10 111.8(4) . . ?
C9 N3 C10 111.3(4) . . ?
C1 N1 C11 122.2(3) . . ?
C1 N1 Ca1 93.8(2) . . ?
C11 N1 Ca1 143.8(2) . . ?
C16 C11 C12 118.5(3) . . ?
C16 C11 N1 121.4(3) . . ?
C12 C11 N1 120.0(3) . . ?
C13 C12 C11 119.6(4) . . ?
C13 C12 C17 118.1(4) . . ?
C11 C12 C17 122.2(3) . . ?
C14 C13 C12 121.1(4) . . ?
C15 C14 C13 118.7(4) . . ?
C14 C15 C16 122.2(4) . . ?
C15 C16 C11 119.9(4) . . ?
C15 C16 C20 118.6(4) . . ?
C11 C16 C20 121.5(4) . . ?
C12 C17 C18 111.2(4) . . ?
C12 C17 C19 112.9(3) . . ?
C18 C17 C19 109.5(4) . . ?
C16 C20 C22 111.9(4) . . ?
C16 C20 C21 112.4(4) . . ?
C22 C20 C21 109.6(3) . . ?
C1 N2 C23 119.9(3) . . ?
C1 N2 Ca1 93.2(2) . . ?
C23 N2 Ca1 146.9(2) . . ?
C24 C23 N2 121.9(3) . . ?
C24 C23 C28 118.6(3) . . ?
N2 C23 C28 119.3(3) . . ?
C25 C24 C23 119.8(4) . . ?
C25 C24 C32 117.6(4) . . ?
C23 C24 C32 122.4(3) . . ?
C24 C25 C26 120.9(4) . . ?
C27 C26 C25 119.3(4) . . ?
C26 C27 C28 121.3(4) . . ?
C27 C28 C23 119.9(4) . . ?
C27 C28 C29 119.1(3) . . ?
C23 C28 C29 120.8(3) . . ?
C28 C29 C30 113.6(4) . . ?
C28 C29 C31 108.6(4) . . ?
C30 C29 C31 111.0(4) . . ?
C34 C32 C33 110.3(4) . . ?
C34 C32 C24 109.8(3) . . ?
C33 C32 C24 114.2(4) . . ?
Si2 N4 Si1 127.2(2) . . ?
Si2 N4 Ca1 130.94(19) . . ?
Si1 N4 Ca1 101.20(16) . . ?
N4 Si1 C35 118.0(2) . . ?
N4 Si1 C36 116.7(2) . . ?
C35 Si1 C36 105.5(3) . . ?
N4 Si2 C38 115.1(3) . . ?
N4 Si2 C37 115.7(3) . . ?
C38 Si2 C37 106.2(4) . . ?
C39 O1 C42 106.1(3) . . ?
C39 O1 Ca1 133.4(3) . . ?
C42 O1 Ca1 120.5(3) . . ?
O1 C39 C40 104.8(4) . . ?
C41 C40 C39 104.7(5) . . ?
C40 C41 C42 108.9(5) . . ?
O1 C42 C41 106.1(5) . . ?
C43 O2 C46 108.6(4) . . ?
C43 O2 Ca1 123.5(3) . . ?
C46 O2 Ca1 127.9(3) . . ?
O2 C43 C44 107.4(4) . . ?
C43 C44 C45 103.1(4) . . ?
C46 C45 C44 105.2(5) . . ?
O2 C46 C45 106.2(4) . . ?
C52 C47 C53 124.0(8) . . ?
C52 C47 C48 119.0(6) . . ?
C53 C47 C48 116.7(8) . . ?
C49 C48 C47 114.4(8) . . ?
C50 C49 C48 122.3(7) . . ?
C49 C50 C51 121.5(8) . . ?
C52 C51 C50 118.4(10) . . ?
C51 C52 C47 124.4(8) . . ?

_refine_diff_density_max         0.597
_refine_diff_density_min         -0.397
_refine_diff_density_rms         0.107

####################################################################### 
# 
# 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_HL4
_database_code_depnum_ccdc_archive 'CCDC 1852436'
_audit_update_record             
;
2018-07-24 deposited with the CCDC.
2018-07-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C45 H58 N6 O4'
_chemical_formula_weight         746.97

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'

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

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

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

_cell_length_a                   8.965(3)
_cell_length_b                   8.972(3)
_cell_length_c                   13.985(4)
_cell_angle_alpha                93.281(7)
_cell_angle_beta                 102.433(7)
_cell_angle_gamma                106.766(7)
_cell_volume                     1043.2(6)
_cell_formula_units_Z            1
_cell_measurement_temperature    296(2)
_cell_measurement_reflns_used    1339
_cell_measurement_theta_min      2.45
_cell_measurement_theta_max      23.40

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.189
_exptl_crystal_F_000             402
_exptl_transmission_factor_min   0.729
_exptl_transmission_factor_max   0.788
_exptl_crystal_size_max          0.050
_exptl_crystal_size_mid          0.040
_exptl_crystal_size_min          0.030
_exptl_absorpt_coefficient_mu    0.077
_shelx_estimated_absorpt_T_min   0.996
_shelx_estimated_absorpt_T_max   0.998
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      296(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            6600
_diffrn_reflns_av_unetI/netI     0.0700
_diffrn_reflns_av_R_equivalents  0.0359
_diffrn_reflns_limit_h_min       -9
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -10
_diffrn_reflns_limit_k_max       11
_diffrn_reflns_limit_l_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.503
_diffrn_reflns_theta_max         26.114
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             4100
_reflns_number_gt                1861
_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker 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)+(0.0658P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         4100
_refine_ls_number_parameters     285
_refine_ls_number_restraints     18
_refine_ls_R_factor_all          0.1377
_refine_ls_R_factor_gt           0.0555
_refine_ls_wR_factor_ref         0.1665
_refine_ls_wR_factor_gt          0.1259
_refine_ls_goodness_of_fit_ref   0.991
_refine_ls_restrained_S_all      0.995
_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
C1 C 0.4899(4) 0.6433(4) 0.4108(2) 0.0758(9) Uani 1 1 d . . . . .
H1A H 0.5353 0.5602 0.3986 0.091 Uiso 1 1 calc R U . . .
H1B H 0.4049 0.6023 0.4440 0.091 Uiso 1 1 calc R U . . .
C2 C 0.6155(5) 0.7759(4) 0.4758(2) 0.1109(13) Uani 1 1 d . . . . .
H2A H 0.6980 0.8194 0.4423 0.166 Uiso 1 1 calc R U . . .
H2B H 0.6611 0.7396 0.5350 0.166 Uiso 1 1 calc R U . . .
H2C H 0.5693 0.8550 0.4923 0.166 Uiso 1 1 calc R U . . .
C3 C 0.2489(3) 0.6595(3) 0.2916(2) 0.0658(8) Uani 1 1 d . . . . .
H3A H 0.2221 0.7191 0.2384 0.079 Uiso 1 1 calc R U . . .
H3B H 0.2182 0.6981 0.3483 0.079 Uiso 1 1 calc R U . . .
C4 C 0.1530(4) 0.4909(4) 0.2608(3) 0.0977(11) Uani 1 1 d . . . . .
H4A H 0.1787 0.4527 0.2028 0.147 Uiso 1 1 calc R U . . .
H4B H 0.0406 0.4807 0.2466 0.147 Uiso 1 1 calc R U . . .
H4C H 0.1780 0.4308 0.3132 0.147 Uiso 1 1 calc R U . . .
C5 C 0.5039(3) 0.6940(3) 0.24495(19) 0.0504(7) Uani 1 1 d . . . . .
C6 C 0.7176(3) 0.6611(3) 0.18701(19) 0.0509(7) Uani 1 1 d . . . . .
C7 C 0.8538(3) 0.7928(3) 0.2052(2) 0.0525(7) Uani 1 1 d . . . . .
C8 C 0.9583(3) 0.8100(3) 0.1453(2) 0.0597(7) Uani 1 1 d . . . . .
H8 H 1.0476 0.8990 0.1570 0.072 Uiso 1 1 calc R U . . .
C9 C 0.9323(4) 0.6967(4) 0.0682(2) 0.0656(8) Uani 1 1 d . . . . .
H9 H 1.0051 0.7081 0.0287 0.079 Uiso 1 1 calc R U . . .
C10 C 0.8010(4) 0.5683(4) 0.0495(2) 0.0693(8) Uani 1 1 d . . . . .
H10 H 0.7829 0.4921 -0.0033 0.083 Uiso 1 1 calc R U . . .
C11 C 0.6938(3) 0.5507(3) 0.1088(2) 0.0625(8) Uani 1 1 d . . . . .
H11 H 0.6037 0.4623 0.0954 0.075 Uiso 1 1 calc R U . . .
C12 C 1.0193(4) 1.0194(4) 0.3144(3) 0.1007(12) Uani 1 1 d . . . . .
H12A H 1.0342 1.0825 0.2619 0.151 Uiso 1 1 calc R U . . .
H12B H 1.1052 0.9743 0.3302 0.151 Uiso 1 1 calc R U . . .
H12C H 1.0192 1.0838 0.3716 0.151 Uiso 1 1 calc R U . . .
C13 C 0.4144(3) 0.9024(3) 0.1612(2) 0.0511(7) Uani 1 1 d . . . . .
C14 C 0.3437(3) 0.9369(3) 0.0698(2) 0.0516(7) Uani 1 1 d . . . . .
C15 C 0.3089(3) 1.0761(3) 0.0618(2) 0.0680(8) Uani 1 1 d . . . . .
H15 H 0.2623 1.0989 0.0006 0.082 Uiso 1 1 calc R U . . .
C16 C 0.3432(4) 1.1806(4) 0.1444(3) 0.0792(10) Uani 1 1 d . . . . .
H16 H 0.3200 1.2748 0.1391 0.095 Uiso 1 1 calc R U . . .
C17 C 0.4111(4) 1.1484(4) 0.2344(3) 0.0798(9) Uani 1 1 d . . . . .
H17 H 0.4325 1.2199 0.2902 0.096 Uiso 1 1 calc R U . . .
C18 C 0.4485(4) 1.0094(4) 0.2431(2) 0.0682(8) Uani 1 1 d . . . . .
H18 H 0.4967 0.9888 0.3046 0.082 Uiso 1 1 calc R U . . .
C19 C 0.2361(4) 0.8449(4) -0.1018(2) 0.0763(9) Uani 1 1 d . . . . .
H19A H 0.2235 0.7567 -0.1483 0.114 Uiso 1 1 calc R U . . .
H19B H 0.2982 0.9391 -0.1216 0.114 Uiso 1 1 calc R U . . .
H19C H 0.1324 0.8531 -0.0997 0.114 Uiso 1 1 calc R U . . .
C20 C 0.9279(9) 0.4179(14) 0.4730(7) 0.126(4) Uani 0.5 1 d D . P A -1
C21 C 1.0545(13) 0.4177(11) 0.5501(9) 0.093(5) Uani 0.5 1 d D . P A -1
H21 H 1.0632 0.3234 0.5710 0.112 Uiso 0.5 1 calc R U P A -1
C22 C 1.1683(11) 0.5585(12) 0.5960(8) 0.115(4) Uani 0.5 1 d D . P A -1
H22 H 1.2584 0.5579 0.6435 0.138 Uiso 0.5 1 calc R U P A -1
C23 C 1.1476(15) 0.6997(10) 0.5713(11) 0.130(6) Uani 0.5 1 d D . P A -1
H23 H 1.2136 0.7937 0.6089 0.156 Uiso 0.5 1 calc R U P A -1
C24 C 1.0279(15) 0.6996(14) 0.4902(8) 0.151(6) Uani 0.5 1 d D . P A -1
H24 H 1.0207 0.7941 0.4688 0.182 Uiso 0.5 1 calc R U P A -1
C25 C 0.9179(18) 0.5585(17) 0.4404(12) 0.165(12) Uani 0.5 1 d D . P A -1
H25 H 0.8380 0.5587 0.3856 0.198 Uiso 0.5 1 calc R U P A -1
C26 C 0.7993(17) 0.2687(18) 0.4295(13) 0.210(12) Uani 0.5 1 d D . P A -1
H26A H 0.8442 0.1983 0.3998 0.315 Uiso 0.5 1 calc R U P A -1
H26B H 0.7180 0.2898 0.3802 0.315 Uiso 0.5 1 calc R U P A -1
H26C H 0.7527 0.2215 0.4804 0.315 Uiso 0.5 1 calc R U P A -1
N1 N 0.4220(3) 0.6882(3) 0.31704(16) 0.0616(6) Uani 1 1 d . . . . .
N2 N 0.6185(3) 0.6357(3) 0.25369(16) 0.0592(6) Uani 1 1 d . . . . .
N3 N 0.4508(2) 0.7605(2) 0.16256(15) 0.0553(6) Uani 1 1 d . . . . .
H3 H 0.4389 0.7093 0.1061 0.066 Uiso 1 1 calc R U . . .
O1 O 0.8715(2) 0.8986(2) 0.28414(15) 0.0745(6) Uani 1 1 d . . . . .
O2 O 0.3167(2) 0.8241(2) -0.00652(13) 0.0633(5) Uani 1 1 d . . . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 N1 1.453(3) . ?
C1 C2 1.474(4) . ?
C3 N1 1.457(3) . ?
C3 C4 1.494(4) . ?
C5 N2 1.268(3) . ?
C5 N1 1.364(3) . ?
C5 N3 1.384(3) . ?
C6 C11 1.370(3) . ?
C6 C7 1.397(3) . ?
C6 N2 1.405(3) . ?
C7 O1 1.365(3) . ?
C7 C8 1.367(4) . ?
C8 C9 1.372(4) . ?
C9 C10 1.353(4) . ?
C10 C11 1.381(4) . ?
C12 O1 1.409(3) . ?
C13 C18 1.372(4) . ?
C13 C14 1.393(3) . ?
C13 N3 1.403(3) . ?
C14 O2 1.358(3) . ?
C14 C15 1.377(4) . ?
C15 C16 1.365(4) . ?
C16 C17 1.360(4) . ?
C17 C18 1.387(4) . ?
C19 O2 1.422(3) . ?
C20 C25 1.386(4) . ?
C20 C21 1.387(4) . ?
C20 C26 1.485(5) . ?
C21 C22 1.390(4) . ?
C22 C23 1.384(4) . ?
C23 C24 1.384(4) . ?
C24 C25 1.394(4) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 112.4(3) . . ?
N1 C3 C4 114.1(2) . . ?
N2 C5 N1 120.3(2) . . ?
N2 C5 N3 123.2(2) . . ?
N1 C5 N3 116.4(2) . . ?
C11 C6 C7 118.0(2) . . ?
C11 C6 N2 121.3(2) . . ?
C7 C6 N2 120.3(3) . . ?
O1 C7 C8 124.2(3) . . ?
O1 C7 C6 115.5(2) . . ?
C8 C7 C6 120.3(3) . . ?
C7 C8 C9 120.4(3) . . ?
C10 C9 C8 120.2(3) . . ?
C9 C10 C11 119.9(3) . . ?
C6 C11 C10 121.3(3) . . ?
C18 C13 C14 118.9(3) . . ?
C18 C13 N3 124.1(3) . . ?
C14 C13 N3 117.0(2) . . ?
O2 C14 C15 125.3(3) . . ?
O2 C14 C13 114.1(2) . . ?
C15 C14 C13 120.5(3) . . ?
C16 C15 C14 119.6(3) . . ?
C17 C16 C15 120.7(3) . . ?
C16 C17 C18 120.2(3) . . ?
C13 C18 C17 120.1(3) . . ?
C25 C20 C21 119.7(4) . . ?
C25 C20 C26 120.3(7) . . ?
C21 C20 C26 119.9(8) . . ?
C20 C21 C22 120.0(4) . . ?
C23 C22 C21 120.1(4) . . ?
C24 C23 C22 119.4(4) . . ?
C23 C24 C25 120.3(4) . . ?
C20 C25 C24 119.7(4) . . ?
C5 N1 C1 117.7(2) . . ?
C5 N1 C3 120.6(2) . . ?
C1 N1 C3 116.6(2) . . ?
C5 N2 C6 120.3(2) . . ?
C5 N3 C13 127.1(2) . . ?
C7 O1 C12 117.0(2) . . ?
C14 O2 C19 118.0(2) . . ?

_refine_diff_density_max         0.158
_refine_diff_density_min         -0.184
_refine_diff_density_rms         0.036

####################################################################### 
# 
# 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_complex7
_database_code_depnum_ccdc_archive 'CCDC 1835590'
_audit_update_record             
;
2018-07-24 deposited with the CCDC.
2018-07-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C23 H38 Ca N4 O2 Si2'
_chemical_formula_weight         498.83

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'

_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+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'

_cell_length_a                   14.8204(14)
_cell_length_b                   15.7062(15)
_cell_length_c                   29.189(3)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     6794.3(11)
_cell_formula_units_Z            8
_cell_measurement_temperature    184.5(2)
_cell_measurement_reflns_used    5407
_cell_measurement_theta_min      2.35
_cell_measurement_theta_max      22.56

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    0.975
_exptl_crystal_F_000             2144
_exptl_transmission_factor_min   0.729
_exptl_transmission_factor_max   0.788
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.276
_shelx_estimated_absorpt_T_min   0.947
_shelx_estimated_absorpt_T_max   0.960
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      184.5(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35714
_diffrn_reflns_av_unetI/netI     0.0453
_diffrn_reflns_av_R_equivalents  0.0580
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -36
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.889
_diffrn_reflns_theta_max         26.396
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6960
_reflns_number_gt                4544
_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.
 
 Structure factors included contributions from the .fab file.
 
 _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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker 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)+(0.1136P)²+2.9053P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6960
_refine_ls_number_parameters     297
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0979
_refine_ls_R_factor_gt           0.0645
_refine_ls_wR_factor_ref         0.2047
_refine_ls_wR_factor_gt          0.1790
_refine_ls_goodness_of_fit_ref   1.029
_refine_ls_restrained_S_all      1.029
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.25577(4) 0.14152(4) 0.09693(2) 0.03260(19) Uani 1 1 d . . . . .
N1 N 0.2700(2) -0.00563(17) 0.10323(10) 0.0459(7) Uani 1 1 d . . . . .
Si1 Si 0.18101(9) -0.06921(7) 0.10682(5) 0.0681(4) Uani 1 1 d . . . . .
H1 H 0.1278 -0.0333 0.1020 0.082 Uiso 1 1 calc R U . . .
C20 C 0.1750(6) -0.1546(4) 0.0645(3) 0.164(4) Uani 1 1 d . . . . .
H20A H 0.2181 -0.1442 0.0406 0.246 Uiso 1 1 calc R U . . .
H20B H 0.1154 -0.1566 0.0516 0.246 Uiso 1 1 calc R U . . .
H20C H 0.1882 -0.2080 0.0790 0.246 Uiso 1 1 calc R U . . .
C21 C 0.1645(4) -0.1235(4) 0.1632(2) 0.111(2) Uani 1 1 d . . . . .
H21A H 0.2156 -0.1592 0.1696 0.167 Uiso 1 1 calc R U . . .
H21B H 0.1109 -0.1576 0.1621 0.167 Uiso 1 1 calc R U . . .
H21C H 0.1587 -0.0815 0.1869 0.167 Uiso 1 1 calc R U . . .
Si2 Si 0.38097(8) -0.02469(6) 0.10353(3) 0.0499(3) Uani 1 1 d . . . . .
H2 H 0.4094 0.0307 0.1090 0.060 Uiso 1 1 calc R U . . .
C22 C 0.4242(4) -0.0953(3) 0.14961(14) 0.0852(16) Uani 1 1 d . . . . .
H22A H 0.4044 -0.0743 0.1788 0.128 Uiso 1 1 calc R U . . .
H22B H 0.4889 -0.0961 0.1487 0.128 Uiso 1 1 calc R U . . .
H22C H 0.4015 -0.1519 0.1451 0.128 Uiso 1 1 calc R U . . .
C23 C 0.4297(3) -0.0637(3) 0.04900(13) 0.0795(14) Uani 1 1 d . . . . .
H23A H 0.4073 -0.1198 0.0427 0.119 Uiso 1 1 calc R U . . .
H23B H 0.4943 -0.0654 0.0515 0.119 Uiso 1 1 calc R U . . .
H23C H 0.4129 -0.0260 0.0246 0.119 Uiso 1 1 calc R U . . .
N2 N 0.13274(17) 0.22753(16) 0.12340(8) 0.0335(6) Uani 1 1 d . . . . .
C1 C 0.0998(2) 0.23091(19) 0.16864(10) 0.0359(7) Uani 1 1 d . . . . .
C2 C 0.0292(2) 0.2807(2) 0.18480(11) 0.0436(8) Uani 1 1 d . . . . .
H2A H -0.0046 0.3131 0.1644 0.052 Uiso 1 1 calc R U . . .
C3 C 0.0086(3) 0.2824(2) 0.23172(12) 0.0552(10) Uani 1 1 d . . . . .
H3 H -0.0390 0.3155 0.2423 0.066 Uiso 1 1 calc R U . . .
C4 C 0.0587(3) 0.2352(2) 0.26201(12) 0.0590(10) Uani 1 1 d . . . . .
H4 H 0.0445 0.2361 0.2930 0.071 Uiso 1 1 calc R U . . .
C5 C 0.1299(3) 0.1863(2) 0.24683(11) 0.0528(9) Uani 1 1 d . . . . .
H5 H 0.1638 0.1547 0.2676 0.063 Uiso 1 1 calc R U . . .
C6 C 0.1507(2) 0.18446(19) 0.20056(10) 0.0379(7) Uani 1 1 d . . . . .
O1 O 0.22080(16) 0.13812(13) 0.18221(7) 0.0426(6) Uani 1 1 d . . . . .
C7 C 0.2766(3) 0.0912(2) 0.21358(11) 0.0554(10) Uani 1 1 d . . . . .
H7A H 0.3226 0.0614 0.1968 0.083 Uiso 1 1 calc R U . . .
H7B H 0.2401 0.0509 0.2300 0.083 Uiso 1 1 calc R U . . .
H7C H 0.3042 0.1298 0.2349 0.083 Uiso 1 1 calc R U . . .
N3 N 0.35936(17) 0.22286(16) 0.05274(8) 0.0363(6) Uani 1 1 d . . . . .
C15 C 0.4150(2) 0.25217(18) 0.08517(10) 0.0329(7) Uani 1 1 d . . . . .
N4 N 0.50551(17) 0.26134(17) 0.08100(9) 0.0380(6) Uani 1 1 d . . . . .
C16 C 0.5574(2) 0.2057(2) 0.05027(11) 0.0496(9) Uani 1 1 d . . . . .
H16A H 0.5831 0.2398 0.0258 0.060 Uiso 1 1 calc R U . . .
H16B H 0.5170 0.1644 0.0365 0.060 Uiso 1 1 calc R U . . .
C17 C 0.6320(3) 0.1594(4) 0.07477(17) 0.0881(16) Uani 1 1 d . . . . .
H17A H 0.6743 0.1377 0.0528 0.132 Uiso 1 1 calc R U . . .
H17B H 0.6071 0.1130 0.0920 0.132 Uiso 1 1 calc R U . . .
H17C H 0.6623 0.1980 0.0951 0.132 Uiso 1 1 calc R U . . .
C18 C 0.5545(3) 0.3275(3) 0.10595(11) 0.0528(9) Uani 1 1 d . . . . .
H18A H 0.6003 0.3011 0.1249 0.063 Uiso 1 1 calc R U . . .
H18B H 0.5129 0.3574 0.1260 0.063 Uiso 1 1 calc R U . . .
C19 C 0.5992(4) 0.3913(3) 0.07385(15) 0.0869(16) Uani 1 1 d . . . . .
H19A H 0.5540 0.4180 0.0552 0.130 Uiso 1 1 calc R U . . .
H19B H 0.6417 0.3622 0.0546 0.130 Uiso 1 1 calc R U . . .
H19C H 0.6300 0.4338 0.0916 0.130 Uiso 1 1 calc R U . . .
C8 C 0.3725(2) 0.2244(2) 0.00543(10) 0.0383(7) Uani 1 1 d . . . . .
C9 C 0.4236(3) 0.2813(3) -0.02014(13) 0.0663(11) Uani 1 1 d . . . . .
H9 H 0.4575 0.3228 -0.0052 0.080 Uiso 1 1 calc R U . . .
C10 C 0.4248(3) 0.2772(4) -0.06825(15) 0.0824(15) Uani 1 1 d . . . . .
H10 H 0.4605 0.3149 -0.0848 0.099 Uiso 1 1 calc R U . . .
C11 C 0.3753(3) 0.2202(4) -0.09002(14) 0.0801(16) Uani 1 1 d . . . . .
H11 H 0.3742 0.2199 -0.1219 0.096 Uiso 1 1 calc R U . . .
C12 C 0.3254(4) 0.1614(3) -0.06630(14) 0.0765(15) Uani 1 1 d . . . . .
H12 H 0.2932 0.1196 -0.0819 0.092 Uiso 1 1 calc R U . . .
C13 C 0.3234(3) 0.1645(2) -0.01886(11) 0.0526(10) Uani 1 1 d . . . . .
O2 O 0.2710(2) 0.11157(15) 0.00861(9) 0.0602(7) Uani 1 1 d . . . . .
C14 C 0.2186(5) 0.0428(3) -0.01265(18) 0.107(2) Uani 1 1 d . . . . .
H14A H 0.2589 -0.0005 -0.0236 0.160 Uiso 1 1 calc R U . . .
H14B H 0.1844 0.0652 -0.0378 0.160 Uiso 1 1 calc R U . . .
H14C H 0.1783 0.0187 0.0096 0.160 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
Ca1 N1 2.328(3) . ?
Ca1 N3 2.378(3) . ?
Ca1 N2 2.397(2) . ?
Ca1 O1 2.543(2) . ?
Ca1 O2 2.630(3) . ?
Ca1 N2 2.749(3) 2 ?
Ca1 N3 3.019(3) 2 ?
Ca1 C15 3.051(3) 2 ?
Ca1 Ca1 3.4119(12) 2 ?
N1 Si1 1.657(3) . ?
N1 Si2 1.672(3) . ?
Si1 C20 1.827(7) . ?
Si1 C21 1.870(5) . ?
Si2 C23 1.852(4) . ?
Si2 C22 1.857(4) . ?
N2 C15 1.359(4) 2 ?
N2 C1 1.409(4) . ?
N2 Ca1 2.749(3) 2 ?
C1 C2 1.389(5) . ?
C1 C6 1.403(4) . ?
C2 C3 1.403(5) . ?
C3 C4 1.372(5) . ?
C4 C5 1.377(5) . ?
C5 C6 1.386(4) . ?
C6 O1 1.377(4) . ?
O1 C7 1.437(4) . ?
N3 C15 1.337(4) . ?
N3 C8 1.395(4) . ?
N3 Ca1 3.019(3) 2 ?
C15 N4 1.355(4) . ?
C15 N2 1.359(4) 2 ?
C15 Ca1 3.051(3) 2 ?
N4 C18 1.462(4) . ?
N4 C16 1.469(4) . ?
C16 C17 1.505(5) . ?
C18 C19 1.523(5) . ?
C8 C13 1.385(5) . ?
C8 C9 1.389(5) . ?
C9 C10 1.406(6) . ?
C10 C11 1.321(7) . ?
C11 C12 1.371(7) . ?
C12 C13 1.386(5) . ?
C13 O2 1.392(5) . ?
O2 C14 1.468(5) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ca1 N3 121.19(10) . . ?
N1 Ca1 N2 127.07(10) . . ?
N3 Ca1 N2 111.30(9) . . ?
N1 Ca1 O1 85.43(9) . . ?
N3 Ca1 O1 132.37(8) . . ?
N2 Ca1 O1 62.70(7) . . ?
N1 Ca1 O2 83.80(9) . . ?
N3 Ca1 O2 60.58(8) . . ?
N2 Ca1 O2 118.82(8) . . ?
O1 Ca1 O2 166.68(8) . . ?
N1 Ca1 N2 131.78(9) . 2 ?
N3 Ca1 N2 50.38(8) . 2 ?
N2 Ca1 N2 86.85(9) . 2 ?
O1 Ca1 N2 82.13(7) . 2 ?
O2 Ca1 N2 110.95(8) . 2 ?
N1 Ca1 N3 141.75(9) . 2 ?
N3 Ca1 N3 75.76(10) . 2 ?
N2 Ca1 N3 46.38(7) . 2 ?
O1 Ca1 N3 108.53(7) . 2 ?
O2 Ca1 N3 75.88(7) . 2 ?
N2 Ca1 N3 86.10(7) 2 2 ?
N1 Ca1 C15 128.84(10) . 2 ?
N3 Ca1 C15 100.39(9) . 2 ?
N2 Ca1 C15 25.45(8) . 2 ?
O1 Ca1 C15 87.29(8) . 2 ?
O2 Ca1 C15 93.37(8) . 2 ?
N2 Ca1 C15 96.93(8) 2 2 ?
N3 Ca1 C15 25.44(7) 2 2 ?
N1 Ca1 Ca1 174.91(7) . 2 ?
N3 Ca1 Ca1 59.72(6) . 2 ?
N2 Ca1 Ca1 53.06(6) . 2 ?
O1 Ca1 Ca1 90.62(5) . 2 ?
O2 Ca1 Ca1 100.54(6) . 2 ?
N2 Ca1 Ca1 44.19(5) 2 2 ?
N3 Ca1 Ca1 42.86(5) 2 2 ?
C15 Ca1 Ca1 53.97(6) 2 2 ?
Si1 N1 Si2 132.42(18) . . ?
Si1 N1 Ca1 122.10(16) . . ?
Si2 N1 Ca1 105.48(14) . . ?
N1 Si1 C20 116.0(3) . . ?
N1 Si1 C21 115.7(2) . . ?
C20 Si1 C21 104.8(3) . . ?
N1 Si2 C23 116.01(19) . . ?
N1 Si2 C22 116.7(2) . . ?
C23 Si2 C22 106.9(2) . . ?
C15 N2 C1 125.5(3) 2 . ?
C15 N2 Ca1 105.26(18) 2 . ?
C1 N2 Ca1 125.92(19) . . ?
C15 N2 Ca1 84.63(17) 2 2 ?
C1 N2 Ca1 116.32(18) . 2 ?
Ca1 N2 Ca1 82.75(8) . 2 ?
C2 C1 C6 118.2(3) . . ?
C2 C1 N2 126.9(3) . . ?
C6 C1 N2 114.6(3) . . ?
C1 C2 C3 120.4(3) . . ?
C4 C3 C2 120.1(3) . . ?
C3 C4 C5 120.5(3) . . ?
C4 C5 C6 119.8(3) . . ?
O1 C6 C5 124.0(3) . . ?
O1 C6 C1 115.0(3) . . ?
C5 C6 C1 121.1(3) . . ?
C6 O1 C7 117.2(2) . . ?
C6 O1 Ca1 121.57(17) . . ?
C7 O1 Ca1 121.1(2) . . ?
C15 N3 C8 127.5(3) . . ?
C15 N3 Ca1 101.47(18) . . ?
C8 N3 Ca1 129.5(2) . . ?
C15 N3 Ca1 78.62(16) . 2 ?
C8 N3 Ca1 119.35(19) . 2 ?
Ca1 N3 Ca1 77.43(7) . 2 ?
N3 C15 N4 125.7(3) . . ?
N3 C15 N2 110.0(3) . 2 ?
N4 C15 N2 124.3(3) . 2 ?
N3 C15 Ca1 75.94(17) . 2 ?
N4 C15 Ca1 140.6(2) . 2 ?
N2 C15 Ca1 49.29(14) 2 2 ?
C15 N4 C18 121.5(3) . . ?
C15 N4 C16 120.7(3) . . ?
C18 N4 C16 117.8(3) . . ?
N4 C16 C17 112.5(3) . . ?
N4 C18 C19 112.1(3) . . ?
C13 C8 C9 116.7(3) . . ?
C13 C8 N3 114.9(3) . . ?
C9 C8 N3 128.3(3) . . ?
C8 C9 C10 120.9(4) . . ?
C11 C10 C9 120.3(5) . . ?
C10 C11 C12 120.9(4) . . ?
C11 C12 C13 119.5(5) . . ?
C8 C13 C12 121.7(4) . . ?
C8 C13 O2 113.8(3) . . ?
C12 C13 O2 124.5(4) . . ?
C13 O2 C14 119.4(3) . . ?
C13 O2 Ca1 120.38(19) . . ?
C14 O2 Ca1 120.0(3) . . ?

_refine_diff_density_max         0.943
_refine_diff_density_min         -0.304
_refine_diff_density_rms         0.072



####################################################################### 
# 
# 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_complex6
_database_code_depnum_ccdc_archive 'CCDC 1835588'
_audit_update_record             
;
2018-07-24 deposited with the CCDC.
2018-07-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C44 H80 Ca N4 O2 Si2'
_chemical_formula_weight         793.38

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'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           61
_space_group_name_H-M_alt        'P b c a'
_space_group_name_Hall           '-P 2ac 2ab'

_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+1/2, -y, z+1/2'
'-x, y+1/2, -z+1/2'
'x+1/2, -y+1/2, -z'
'-x, -y, -z'
'x-1/2, y, -z-1/2'
'x, -y-1/2, z-1/2'
'-x-1/2, y-1/2, z'

_cell_length_a                   20.9710(11)
_cell_length_b                   19.1804(10)
_cell_length_c                   24.3516(12)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     9795.0(9)
_cell_formula_units_Z            8
_cell_measurement_temperature    184.5(2)
_cell_measurement_reflns_used    7862
_cell_measurement_theta_min      2.21
_cell_measurement_theta_max      21.62

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.076
_exptl_crystal_F_000             3488
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.213
_shelx_estimated_absorpt_T_min   0.959
_shelx_estimated_absorpt_T_max   0.969
_exptl_absorpt_correction_type   ?
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   ?
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      184.5(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            55853
_diffrn_reflns_av_unetI/netI     0.0782
_diffrn_reflns_av_R_equivalents  0.1163
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -13
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -28
_diffrn_reflns_limit_l_max       29
_diffrn_reflns_theta_min         1.664
_diffrn_reflns_theta_max         25.038
_diffrn_reflns_theta_full        25.038
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             8642
_reflns_number_gt                5194
_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker 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)+(0.0635P)²+7.0670P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8642
_refine_ls_number_parameters     495
_refine_ls_number_restraints     50
_refine_ls_R_factor_all          0.1254
_refine_ls_R_factor_gt           0.0706
_refine_ls_wR_factor_ref         0.1734
_refine_ls_wR_factor_gt          0.1460
_refine_ls_goodness_of_fit_ref   1.019
_refine_ls_restrained_S_all      1.025
_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
Ca1 Ca 0.07830(3) 0.71552(4) 0.09667(3) 0.0335(2) Uani 1 1 d D . . . .
N1 N 0.09254(13) 0.83799(15) 0.11279(11) 0.0319(7) Uani 1 1 d . . . . .
N2 N 0.12657(13) 0.76488(15) 0.17971(11) 0.0315(7) Uani 1 1 d . . . . .
N3 N 0.21037(17) 0.97070(19) 0.28478(15) 0.0579(10) Uani 1 1 d . . . . .
N4 N -0.01223(14) 0.68637(16) 0.04588(12) 0.0395(8) Uani 1 1 d . . . . .
O1 O 0.1141(5) 0.6023(5) 0.1257(5) 0.046(2) Uani 0.466(7) 1 d D . P A 1
C37 C 0.1505(8) 0.5852(7) 0.1717(7) 0.0722(16) Uani 0.466(7) 1 d D . P A 1
H37A H 0.1355 0.6113 0.2033 0.087 Uiso 0.466(7) 1 calc R U P A 1
H37B H 0.1947 0.5975 0.1653 0.087 Uiso 0.466(7) 1 calc R U P A 1
C38 C 0.1455(7) 0.5097(6) 0.1830(6) 0.0722(16) Uani 0.466(7) 1 d D . P A 1
H38A H 0.1188 0.5008 0.2148 0.087 Uiso 0.466(7) 1 calc R U P A 1
H38B H 0.1871 0.4891 0.1890 0.087 Uiso 0.466(7) 1 calc R U P A 1
C39 C 0.1147(8) 0.4817(7) 0.1306(5) 0.0722(16) Uani 0.466(7) 1 d D . P A 1
H39A H 0.1429 0.4486 0.1128 0.087 Uiso 0.466(7) 1 calc R U P A 1
H39B H 0.0750 0.4582 0.1392 0.087 Uiso 0.466(7) 1 calc R U P A 1
C40 C 0.1027(6) 0.5412(5) 0.0944(5) 0.0722(16) Uani 0.466(7) 1 d D . P A 1
H40A H 0.1310 0.5396 0.0629 0.087 Uiso 0.466(7) 1 calc R U P A 1
H40B H 0.0590 0.5404 0.0814 0.087 Uiso 0.466(7) 1 calc R U P A 1
O1A O 0.0907(4) 0.6009(4) 0.1389(4) 0.046(2) Uani 0.534(7) 1 d D . P A 2
C37A C 0.1372(7) 0.5851(6) 0.1795(7) 0.0722(16) Uani 0.534(7) 1 d D . P A 2
H37C H 0.1181 0.5896 0.2156 0.087 Uiso 0.534(7) 1 calc R U P A 2
H37D H 0.1718 0.6185 0.1770 0.087 Uiso 0.534(7) 1 calc R U P A 2
C38A C 0.1629(5) 0.5142(5) 0.1731(6) 0.0722(16) Uani 0.534(7) 1 d D . P A 2
H38C H 0.1736 0.4933 0.2081 0.087 Uiso 0.534(7) 1 calc R U P A 2
H38D H 0.1999 0.5133 0.1492 0.087 Uiso 0.534(7) 1 calc R U P A 2
C39A C 0.1052(6) 0.4797(6) 0.1467(5) 0.0722(16) Uani 0.534(7) 1 d D . P A 2
H39C H 0.1188 0.4501 0.1166 0.087 Uiso 0.534(7) 1 calc R U P A 2
H39D H 0.0834 0.4509 0.1735 0.087 Uiso 0.534(7) 1 calc R U P A 2
C40A C 0.0618(5) 0.5341(4) 0.1262(4) 0.0722(16) Uani 0.534(7) 1 d D . P A 2
H40C H 0.0559 0.5293 0.0869 0.087 Uiso 0.534(7) 1 calc R U P A 2
H40D H 0.0205 0.5302 0.1439 0.087 Uiso 0.534(7) 1 calc R U P A 2
O2 O 0.1682(4) 0.6973(5) 0.0352(4) 0.049(2) Uani 0.563(5) 1 d D . P A 1
C41 C 0.2303(4) 0.7017(6) 0.0607(4) 0.0756(12) Uani 0.563(5) 1 d D . P A 1
H41A H 0.2259 0.7036 0.1003 0.091 Uiso 0.563(5) 1 calc R U P A 1
H41B H 0.2522 0.7436 0.0486 0.091 Uiso 0.563(5) 1 calc R U P A 1
C42 C 0.2672(4) 0.6393(5) 0.0446(4) 0.0756(12) Uani 0.563(5) 1 d D . P A 1
H42A H 0.2578 0.6000 0.0684 0.091 Uiso 0.563(5) 1 calc R U P A 1
H42B H 0.3127 0.6483 0.0452 0.091 Uiso 0.563(5) 1 calc R U P A 1
C43 C 0.2432(4) 0.6267(6) -0.0139(4) 0.0756(12) Uani 0.563(5) 1 d D . P A 1
H43A H 0.2732 0.6448 -0.0406 0.091 Uiso 0.563(5) 1 calc R U P A 1
H43B H 0.2370 0.5773 -0.0206 0.091 Uiso 0.563(5) 1 calc R U P A 1
C44 C 0.1825(4) 0.6643(5) -0.0168(4) 0.0756(12) Uani 0.563(5) 1 d D . P A 1
H44A H 0.1849 0.6995 -0.0454 0.091 Uiso 0.563(5) 1 calc R U P A 1
H44B H 0.1486 0.6321 -0.0263 0.091 Uiso 0.563(5) 1 calc R U P A 1
O2A O 0.1681(6) 0.6748(6) 0.0471(6) 0.049(2) Uani 0.437(5) 1 d D . P A 2
C41A C 0.2267(6) 0.7073(7) 0.0343(5) 0.0756(12) Uani 0.437(5) 1 d D . P A 2
H41C H 0.2478 0.7236 0.0674 0.091 Uiso 0.437(5) 1 calc R U P A 2
H41D H 0.2202 0.7466 0.0099 0.091 Uiso 0.437(5) 1 calc R U P A 2
C42A C 0.2648(5) 0.6523(6) 0.0071(6) 0.0756(12) Uani 0.437(5) 1 d D . P A 2
H42C H 0.2897 0.6261 0.0335 0.091 Uiso 0.437(5) 1 calc R U P A 2
H42D H 0.2930 0.6718 -0.0204 0.091 Uiso 0.437(5) 1 calc R U P A 2
C43A C 0.2144(5) 0.6077(7) -0.0186(5) 0.0756(12) Uani 0.437(5) 1 d D . P A 2
H43C H 0.2013 0.6266 -0.0538 0.091 Uiso 0.437(5) 1 calc R U P A 2
H43D H 0.2298 0.5605 -0.0239 0.091 Uiso 0.437(5) 1 calc R U P A 2
C44A C 0.1620(5) 0.6092(6) 0.0206(5) 0.0756(12) Uani 0.437(5) 1 d D . P A 2
H44C H 0.1213 0.6056 0.0019 0.091 Uiso 0.437(5) 1 calc R U P A 2
H44D H 0.1657 0.5713 0.0468 0.091 Uiso 0.437(5) 1 calc R U P A 2
Si1 Si -0.07577(6) 0.64965(7) 0.07618(5) 0.0562(4) Uani 1 1 d D . . . .
C31 C -0.0958(2) 0.5604(2) 0.0505(2) 0.0854(17) Uani 1 1 d D . . . .
H31A H -0.1019 0.5619 0.0115 0.128 Uiso 1 1 calc R U . . .
H31B H -0.1343 0.5444 0.0678 0.128 Uiso 1 1 calc R U . . .
H31C H -0.0616 0.5290 0.0591 0.128 Uiso 1 1 calc R U . . .
C32 C -0.1532(2) 0.6983(3) 0.0685(2) 0.0873(18) Uani 1 1 d D . . . .
H32A H -0.1464 0.7468 0.0761 0.131 Uiso 1 1 calc R U . . .
H32B H -0.1840 0.6798 0.0938 0.131 Uiso 1 1 calc R U . . .
H32C H -0.1688 0.6930 0.0317 0.131 Uiso 1 1 calc R U . . .
C33 C -0.0651(5) 0.6513(8) 0.1529(2) 0.079(3) Uani 0.83(2) 1 d D . P B 1
H33A H -0.0278 0.6249 0.1627 0.119 Uiso 0.83(2) 1 calc R U P B 1
H33B H -0.1018 0.6312 0.1702 0.119 Uiso 0.83(2) 1 calc R U P B 1
H33C H -0.0600 0.6986 0.1650 0.119 Uiso 0.83(2) 1 calc R U P B 1
C33A C -0.0452(19) 0.610(3) 0.1422(14) 0.079(3) Uani 0.17(2) 1 d D . P B 2
H33D H -0.0146 0.5744 0.1338 0.119 Uiso 0.17(2) 1 calc R U P B 2
H33E H -0.0802 0.5900 0.1621 0.119 Uiso 0.17(2) 1 calc R U P B 2
H33F H -0.0254 0.6456 0.1640 0.119 Uiso 0.17(2) 1 calc R U P B 2
Si2 Si -0.00804(5) 0.70801(6) -0.02113(4) 0.0454(3) Uani 1 1 d . . . . .
C34 C -0.0831(2) 0.7425(3) -0.0525(2) 0.0936(19) Uani 1 1 d . . . . .
H34A H -0.1148 0.7064 -0.0531 0.140 Uiso 1 1 calc R U . . .
H34B H -0.0746 0.7578 -0.0893 0.140 Uiso 1 1 calc R U . . .
H34C H -0.0984 0.7811 -0.0311 0.140 Uiso 1 1 calc R U . . .
C35 C 0.0157(3) 0.6326(3) -0.0664(2) 0.0920(18) Uani 1 1 d . . . . .
H35A H 0.0526 0.6100 -0.0512 0.138 Uiso 1 1 calc R U . . .
H35B H 0.0256 0.6495 -0.1025 0.138 Uiso 1 1 calc R U . . .
H35C H -0.0188 0.5999 -0.0685 0.138 Uiso 1 1 calc R U . . .
C36 C 0.0509(2) 0.7799(2) -0.03028(17) 0.0618(13) Uani 1 1 d . . . . .
H36A H 0.0428 0.8159 -0.0038 0.093 Uiso 1 1 calc R U . . .
H36B H 0.0471 0.7988 -0.0666 0.093 Uiso 1 1 calc R U . . .
H36C H 0.0932 0.7620 -0.0251 0.093 Uiso 1 1 calc R U . . .
C1 C 0.07920(17) 0.90565(18) 0.09212(14) 0.0334(8) Uani 1 1 d . . . . .
C2 C 0.02329(18) 0.94068(19) 0.10870(15) 0.0397(9) Uani 1 1 d . . . . .
C3 C 0.0114(2) 1.0072(2) 0.08786(18) 0.0547(11) Uani 1 1 d . . . . .
H3 H -0.0251 1.0309 0.0987 0.066 Uiso 1 1 calc R U . . .
C4 C 0.0527(2) 1.0383(2) 0.0515(2) 0.0611(13) Uani 1 1 d . . . . .
H4 H 0.0449 1.0833 0.0390 0.073 Uiso 1 1 calc R U . . .
C5 C 0.1053(2) 1.0029(2) 0.03395(17) 0.0522(11) Uani 1 1 d . . . . .
H5 H 0.1323 1.0239 0.0086 0.063 Uiso 1 1 calc R U . . .
C6 C 0.11963(17) 0.93616(19) 0.05296(15) 0.0381(9) Uani 1 1 d . . . . .
C7 C -0.0257(2) 0.9051(2) 0.14462(17) 0.0517(11) Uani 1 1 d . . . . .
H7 H -0.0034 0.8693 0.1660 0.062 Uiso 1 1 calc R U . . .
C8 C -0.0747(2) 0.8685(3) 0.1090(2) 0.0769(15) Uani 1 1 d . . . . .
H8A H -0.0969 0.9023 0.0871 0.115 Uiso 1 1 calc R U . . .
H8B H -0.1046 0.8443 0.1320 0.115 Uiso 1 1 calc R U . . .
H8C H -0.0536 0.8357 0.0854 0.115 Uiso 1 1 calc R U . . .
C9 C -0.0589(2) 0.9536(3) 0.1853(2) 0.0769(15) Uani 1 1 d . . . . .
H9A H -0.0274 0.9788 0.2059 0.115 Uiso 1 1 calc R U . . .
H9B H -0.0847 0.9265 0.2099 0.115 Uiso 1 1 calc R U . . .
H9C H -0.0854 0.9858 0.1656 0.115 Uiso 1 1 calc R U . . .
C10 C 0.17775(18) 0.8978(2) 0.03119(16) 0.0464(10) Uani 1 1 d . . . . .
H10 H 0.1702 0.8480 0.0373 0.056 Uiso 1 1 calc R U . . .
C11 C 0.1876(2) 0.9075(3) -0.03032(18) 0.0695(14) Uani 1 1 d . . . . .
H11A H 0.1485 0.8978 -0.0493 0.104 Uiso 1 1 calc R U . . .
H11B H 0.2202 0.8762 -0.0429 0.104 Uiso 1 1 calc R U . . .
H11C H 0.2003 0.9547 -0.0375 0.104 Uiso 1 1 calc R U . . .
C12 C 0.2381(2) 0.9165(3) 0.06247(19) 0.0703(14) Uani 1 1 d . . . . .
H12A H 0.2462 0.9655 0.0589 0.105 Uiso 1 1 calc R U . . .
H12B H 0.2734 0.8908 0.0477 0.105 Uiso 1 1 calc R U . . .
H12C H 0.2327 0.9049 0.1006 0.105 Uiso 1 1 calc R U . . .
C13 C 0.12159(16) 0.83041(18) 0.16128(14) 0.0314(8) Uani 1 1 d . . . . .
C14 C 0.14851(18) 0.89249(19) 0.19254(14) 0.0387(9) Uani 1 1 d . . . . .
H14A H 0.1922 0.8817 0.2024 0.046 Uiso 1 1 calc R U . . .
H14B H 0.1497 0.9320 0.1677 0.046 Uiso 1 1 calc R U . . .
C15 C 0.1138(2) 0.9150(2) 0.24425(18) 0.0590(12) Uani 1 1 d . . . . .
H15A H 0.1147 0.8772 0.2707 0.071 Uiso 1 1 calc R U . . .
H15B H 0.0696 0.9246 0.2354 0.071 Uiso 1 1 calc R U . . .
C16 C 0.1437(2) 0.9797(2) 0.26981(19) 0.0632(13) Uani 1 1 d . . . . .
H16A H 0.1403 1.0181 0.2440 0.076 Uiso 1 1 calc R U . . .
H16B H 0.1197 0.9922 0.3024 0.076 Uiso 1 1 calc R U . . .
C17 C 0.2168(3) 0.9234(3) 0.3306(2) 0.0913(18) Uani 1 1 d . . . . .
H17A H 0.1939 0.9415 0.3616 0.137 Uiso 1 1 calc R U . . .
H17B H 0.2611 0.9186 0.3400 0.137 Uiso 1 1 calc R U . . .
H17C H 0.1998 0.8786 0.3208 0.137 Uiso 1 1 calc R U . . .
C18 C 0.2386(2) 1.0381(3) 0.2995(2) 0.0817(16) Uani 1 1 d . . . . .
H18A H 0.2339 1.0700 0.2694 0.123 Uiso 1 1 calc R U . . .
H18B H 0.2830 1.0319 0.3076 0.123 Uiso 1 1 calc R U . . .
H18C H 0.2172 1.0565 0.3313 0.123 Uiso 1 1 calc R U . . .
C19 C 0.15287(16) 0.74952(18) 0.23207(13) 0.0307(8) Uani 1 1 d . . . . .
C20 C 0.11107(17) 0.7251(2) 0.27363(14) 0.0386(9) Uani 1 1 d . . . . .
C21 C 0.1356(2) 0.7088(2) 0.32484(15) 0.0554(12) Uani 1 1 d . . . . .
H21 H 0.1081 0.6936 0.3523 0.066 Uiso 1 1 calc R U . . .
C22 C 0.1996(2) 0.7146(2) 0.33587(16) 0.0575(12) Uani 1 1 d . . . . .
H22 H 0.2151 0.7051 0.3709 0.069 Uiso 1 1 calc R U . . .
C23 C 0.24037(19) 0.7345(2) 0.29509(16) 0.0493(11) Uani 1 1 d . . . . .
H23 H 0.2838 0.7368 0.3025 0.059 Uiso 1 1 calc R U . . .
C24 C 0.21885(17) 0.75144(19) 0.24257(14) 0.0376(9) Uani 1 1 d . . . . .
C25 C 0.04049(18) 0.7154(2) 0.26264(16) 0.0524(11) Uani 1 1 d . . . . .
H25 H 0.0357 0.7098 0.2229 0.063 Uiso 1 1 calc R U . . .
C26 C 0.0128(2) 0.6504(3) 0.2890(2) 0.0848(16) Uani 1 1 d . . . . .
H26A H 0.0386 0.6108 0.2795 0.127 Uiso 1 1 calc R U . . .
H26B H -0.0299 0.6433 0.2759 0.127 Uiso 1 1 calc R U . . .
H26C H 0.0122 0.6559 0.3282 0.127 Uiso 1 1 calc R U . . .
C27 C 0.0012(2) 0.7777(3) 0.2786(3) 0.102(2) Uani 1 1 d . . . . .
H27A H 0.0084 0.7884 0.3166 0.153 Uiso 1 1 calc R U . . .
H27B H -0.0431 0.7675 0.2730 0.153 Uiso 1 1 calc R U . . .
H27C H 0.0132 0.8169 0.2565 0.153 Uiso 1 1 calc R U . . .
C28 C 0.26821(18) 0.7670(2) 0.19891(16) 0.0456(10) Uani 1 1 d . . . . .
H28 H 0.2457 0.7820 0.1657 0.055 Uiso 1 1 calc R U . . .
C29 C 0.3146(2) 0.8253(2) 0.2155(2) 0.0691(14) Uani 1 1 d . . . . .
H29A H 0.2908 0.8660 0.2259 0.104 Uiso 1 1 calc R U . . .
H29B H 0.3417 0.8363 0.1850 0.104 Uiso 1 1 calc R U . . .
H29C H 0.3401 0.8100 0.2459 0.104 Uiso 1 1 calc R U . . .
C30 C 0.3064(2) 0.7008(2) 0.18480(19) 0.0651(13) Uani 1 1 d . . . . .
H30A H 0.3283 0.6845 0.2170 0.098 Uiso 1 1 calc R U . . .
H30B H 0.3369 0.7112 0.1566 0.098 Uiso 1 1 calc R U . . .
H30C H 0.2778 0.6652 0.1720 0.098 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
Ca1 N4 2.334(3) . ?
Ca1 O2A 2.371(10) . ?
Ca1 N1 2.400(3) . ?
Ca1 O1 2.404(9) . ?
Ca1 O2 2.431(8) . ?
Ca1 O1A 2.442(8) . ?
Ca1 N2 2.452(3) . ?
N1 C13 1.337(4) . ?
N1 C1 1.420(4) . ?
N2 C13 1.339(4) . ?
N2 C19 1.420(4) . ?
N3 C17 1.446(6) . ?
N3 C16 1.456(5) . ?
N3 C18 1.466(5) . ?
N4 Si1 1.678(3) . ?
N4 Si2 1.686(3) . ?
O1 C37 1.395(11) . ?
O1 C40 1.419(11) . ?
C37 C38 1.478(13) . ?
C38 C39 1.529(12) . ?
C39 C40 1.463(11) . ?
O1A C37A 1.420(10) . ?
O1A C40A 1.450(10) . ?
C37A C38A 1.471(12) . ?
C38A C39A 1.522(11) . ?
C39A C40A 1.473(11) . ?
O2 C41 1.446(10) . ?
O2 C44 1.450(10) . ?
C41 C42 1.478(9) . ?
C42 C43 1.531(10) . ?
C43 C44 1.464(9) . ?
O2A C41A 1.412(12) . ?
O2A C44A 1.419(12) . ?
C41A C42A 1.480(11) . ?
C42A C43A 1.495(11) . ?
C43A C44A 1.455(11) . ?
Si1 C31 1.871(5) . ?
Si1 C32 1.882(5) . ?
Si1 C33 1.883(6) . ?
Si1 C33A 1.889(15) . ?
Si2 C36 1.865(4) . ?
Si2 C34 1.871(5) . ?
Si2 C35 1.886(5) . ?
C1 C6 1.404(5) . ?
C1 C2 1.410(5) . ?
C2 C3 1.395(5) . ?
C2 C7 1.511(5) . ?
C3 C4 1.374(6) . ?
C4 C5 1.363(6) . ?
C5 C6 1.394(5) . ?
C6 C10 1.519(5) . ?
C7 C8 1.518(6) . ?
C7 C9 1.526(5) . ?
C10 C12 1.519(6) . ?
C10 C11 1.523(5) . ?
C13 C14 1.522(5) . ?
C14 C15 1.517(5) . ?
C15 C16 1.523(6) . ?
C19 C24 1.408(5) . ?
C19 C20 1.418(5) . ?
C20 C21 1.385(5) . ?
C20 C25 1.516(5) . ?
C21 C22 1.374(6) . ?
C22 C23 1.365(6) . ?
C23 C24 1.395(5) . ?
C24 C28 1.514(5) . ?
C25 C27 1.502(6) . ?
C25 C26 1.518(6) . ?
C28 C29 1.536(6) . ?
C28 C30 1.540(5) . ?

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
N4 Ca1 O2A 107.3(4) . . ?
N4 Ca1 N1 114.98(10) . . ?
O2A Ca1 N1 107.9(3) . . ?
N4 Ca1 O1 101.2(3) . . ?
N1 Ca1 O1 142.8(3) . . ?
N4 Ca1 O2 105.7(3) . . ?
N1 Ca1 O2 98.3(2) . . ?
O1 Ca1 O2 79.0(3) . . ?
N4 Ca1 O1A 95.4(2) . . ?
O2A Ca1 O1A 80.4(4) . . ?
N1 Ca1 O1A 143.1(3) . . ?
N4 Ca1 N2 149.95(10) . . ?
O2A Ca1 N2 102.7(4) . . ?
N1 Ca1 N2 55.65(9) . . ?
O1 Ca1 N2 88.7(3) . . ?
O2 Ca1 N2 104.1(3) . . ?
O1A Ca1 N2 87.5(3) . . ?
C13 N1 C1 120.2(3) . . ?
C13 N1 Ca1 95.4(2) . . ?
C1 N1 Ca1 144.3(2) . . ?
C13 N2 C19 121.7(3) . . ?
C13 N2 Ca1 93.09(19) . . ?
C19 N2 Ca1 145.2(2) . . ?
C17 N3 C16 111.0(4) . . ?
C17 N3 C18 109.0(4) . . ?
C16 N3 C18 110.1(4) . . ?
Si1 N4 Si2 124.77(18) . . ?
Si1 N4 Ca1 120.89(15) . . ?
Si2 N4 Ca1 114.30(15) . . ?
C37 O1 C40 109.2(9) . . ?
C37 O1 Ca1 128.3(8) . . ?
C40 O1 Ca1 122.4(8) . . ?
O1 C37 C38 110.0(11) . . ?
C37 C38 C39 102.6(12) . . ?
C40 C39 C38 107.6(10) . . ?
O1 C40 C39 107.0(9) . . ?
C37A O1A C40A 104.3(8) . . ?
C37A O1A Ca1 123.9(7) . . ?
C40A O1A Ca1 131.4(7) . . ?
O1A C37A C38A 112.0(10) . . ?
C37A C38A C39A 98.9(10) . . ?
C40A C39A C38A 109.1(9) . . ?
O1A C40A C39A 107.1(8) . . ?
C41 O2 C44 102.3(7) . . ?
C41 O2 Ca1 115.3(6) . . ?
C44 O2 Ca1 139.7(7) . . ?
O2 C41 C42 108.1(7) . . ?
C41 C42 C43 101.7(7) . . ?
C44 C43 C42 104.7(7) . . ?
O2 C44 C43 110.7(7) . . ?
C41A O2A C44A 111.8(9) . . ?
C41A O2A Ca1 131.1(8) . . ?
C44A O2A Ca1 116.9(8) . . ?
O2A C41A C42A 104.6(10) . . ?
C41A C42A C43A 102.4(9) . . ?
C44A C43A C42A 104.4(9) . . ?
O2A C44A C43A 104.3(9) . . ?
N4 Si1 C31 114.6(2) . . ?
N4 Si1 C32 115.7(2) . . ?
C31 Si1 C32 103.1(2) . . ?
N4 Si1 C33 109.5(2) . . ?
C31 Si1 C33 112.0(4) . . ?
C32 Si1 C33 101.1(5) . . ?
N4 Si1 C33A 105.9(11) . . ?
C31 Si1 C33A 89.6(18) . . ?
C32 Si1 C33A 125.2(17) . . ?
N4 Si2 C36 109.40(17) . . ?
N4 Si2 C34 116.0(2) . . ?
C36 Si2 C34 104.3(2) . . ?
N4 Si2 C35 113.0(2) . . ?
C36 Si2 C35 108.8(2) . . ?
C34 Si2 C35 104.8(3) . . ?
C6 C1 C2 119.9(3) . . ?
C6 C1 N1 120.2(3) . . ?
C2 C1 N1 119.9(3) . . ?
C3 C2 C1 118.7(4) . . ?
C3 C2 C7 120.1(4) . . ?
C1 C2 C7 121.0(3) . . ?
C4 C3 C2 121.3(4) . . ?
C5 C4 C3 119.7(4) . . ?
C4 C5 C6 121.8(4) . . ?
C5 C6 C1 118.5(4) . . ?
C5 C6 C10 120.1(3) . . ?
C1 C6 C10 121.3(3) . . ?
C2 C7 C8 109.8(3) . . ?
C2 C7 C9 114.3(4) . . ?
C8 C7 C9 110.1(4) . . ?
C6 C10 C12 112.2(3) . . ?
C6 C10 C11 113.1(3) . . ?
C12 C10 C11 110.6(3) . . ?
N1 C13 N2 115.7(3) . . ?
N1 C13 C14 121.7(3) . . ?
N2 C13 C14 122.5(3) . . ?
C15 C14 C13 117.4(3) . . ?
C14 C15 C16 112.0(4) . . ?
N3 C16 C15 113.6(4) . . ?
C24 C19 C20 119.1(3) . . ?
C24 C19 N2 122.7(3) . . ?
C20 C19 N2 118.0(3) . . ?
C21 C20 C19 119.2(3) . . ?
C21 C20 C25 119.6(3) . . ?
C19 C20 C25 121.2(3) . . ?
C22 C21 C20 121.4(4) . . ?
C23 C22 C21 119.5(4) . . ?
C22 C23 C24 122.0(4) . . ?
C23 C24 C19 118.6(3) . . ?
C23 C24 C28 118.0(3) . . ?
C19 C24 C28 123.4(3) . . ?
C27 C25 C20 113.1(4) . . ?
C27 C25 C26 109.5(4) . . ?
C20 C25 C26 113.6(4) . . ?
C24 C28 C29 113.1(3) . . ?
C24 C28 C30 110.4(3) . . ?
C29 C28 C30 109.3(3) . . ?

_refine_diff_density_max         0.358
_refine_diff_density_min         -0.396
_refine_diff_density_rms         0.054

####################################################################### 
# 
# 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_complex5
_database_code_depnum_ccdc_archive 'CCDC 1835587'
_audit_update_record             
;
2018-07-24 deposited with the CCDC.
2018-07-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C42 H76 Ca N4 O2 Si2'
_chemical_formula_weight         765.32

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'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   11.670(2)
_cell_length_b                   20.804(3)
_cell_length_c                   20.145(3)
_cell_angle_alpha                90
_cell_angle_beta                 103.268(3)
_cell_angle_gamma                90
_cell_volume                     4760.0(14)
_cell_formula_units_Z            4
_cell_measurement_temperature    184.5(2)
_cell_measurement_reflns_used    3968
_cell_measurement_theta_min      2.22
_cell_measurement_theta_max      20.96

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.068
_exptl_crystal_F_000             1680
_exptl_transmission_factor_min   0.729
_exptl_transmission_factor_max   0.788
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.217
_shelx_estimated_absorpt_T_min   0.958
_shelx_estimated_absorpt_T_max   0.968
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      184.5(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27709
_diffrn_reflns_av_unetI/netI     0.0639
_diffrn_reflns_av_R_equivalents  0.0583
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       24
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.427
_diffrn_reflns_theta_max         25.124
_diffrn_reflns_theta_full        25.124
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.995
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.995
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.995
_reflns_number_total             8464
_reflns_number_gt                5925
_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker 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)+(0.1042P)²+4.4533P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8464
_refine_ls_number_parameters     455
_refine_ls_number_restraints     3
_refine_ls_R_factor_all          0.1063
_refine_ls_R_factor_gt           0.0753
_refine_ls_wR_factor_ref         0.2162
_refine_ls_wR_factor_gt          0.1939
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.038
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_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 0.10169(6) 0.16506(3) 0.82557(3) 0.0296(2) Uani 1 1 d . . . . .
C1 C 0.2056(3) 0.25284(15) 0.93058(15) 0.0259(7) Uani 1 1 d . . . . .
C2 C 0.2636(3) 0.30504(16) 0.97962(16) 0.0315(8) Uani 1 1 d . . . . .
H2A H 0.3485 0.2953 0.9957 0.038 Uiso 1 1 calc R U . . .
H2B H 0.2282 0.3054 1.0198 0.038 Uiso 1 1 calc R U . . .
C3 C 0.2491(3) 0.37126(17) 0.94617(18) 0.0385(9) Uani 1 1 d . . . . .
H3A H 0.2784 0.3696 0.9038 0.046 Uiso 1 1 calc R U . . .
H3B H 0.1643 0.3821 0.9333 0.046 Uiso 1 1 calc R U . . .
C4 C 0.3140(4) 0.42412(18) 0.9918(2) 0.0449(10) Uani 1 1 d . . . . .
H4A H 0.3994 0.4148 1.0015 0.054 Uiso 1 1 calc R U . . .
H4B H 0.3008 0.4653 0.9665 0.054 Uiso 1 1 calc R U . . .
N3 N 0.2796(3) 0.43199(14) 1.05588(16) 0.0496(9) Uani 1 1 d . . . . .
C6 C 0.1549(5) 0.4490(3) 1.0455(3) 0.0731(15) Uani 1 1 d . . . . .
H6A H 0.1387 0.4876 1.0170 0.110 Uiso 1 1 calc R U . . .
H6B H 0.1362 0.4573 1.0897 0.110 Uiso 1 1 calc R U . . .
H6C H 0.1063 0.4134 1.0227 0.110 Uiso 1 1 calc R U . . .
C5 C 0.3517(5) 0.4820(2) 1.0956(2) 0.0695(15) Uani 1 1 d . . . . .
H5A H 0.4345 0.4688 1.1059 0.104 Uiso 1 1 calc R U . . .
H5B H 0.3266 0.4889 1.1382 0.104 Uiso 1 1 calc R U . . .
H5C H 0.3425 0.5221 1.0693 0.104 Uiso 1 1 calc R U . . .
N1 N 0.0890(2) 0.24873(13) 0.90811(13) 0.0276(6) Uani 1 1 d . . . . .
C7 C 0.0102(3) 0.28710(16) 0.93558(16) 0.0275(7) Uani 1 1 d . . . . .
C12 C -0.0606(3) 0.33275(16) 0.89350(17) 0.0307(8) Uani 1 1 d . . . . .
C8 C -0.0072(3) 0.27580(17) 1.00171(17) 0.0341(8) Uani 1 1 d . . . . .
C11 C -0.1461(3) 0.36571(18) 0.9179(2) 0.0397(9) Uani 1 1 d . . . . .
H11 H -0.1934 0.3968 0.8897 0.048 Uiso 1 1 calc R U . . .
C13 C 0.0635(5) 0.2262(3) 1.0493(3) 0.0743(9) Uani 1 1 d . . . . .
H13 H 0.1320 0.2126 1.0305 0.089 Uiso 1 1 calc R U . . .
C16 C -0.0455(3) 0.34671(19) 0.82209(18) 0.0413(9) Uani 1 1 d . . . . .
H16 H 0.0311 0.3274 0.8181 0.050 Uiso 1 1 calc R U . . .
C10 C -0.1636(4) 0.3543(2) 0.9820(2) 0.0476(10) Uani 1 1 d . . . . .
H10 H -0.2229 0.3770 0.9978 0.057 Uiso 1 1 calc R U . . .
C9 C -0.0944(3) 0.3099(2) 1.0231(2) 0.0466(10) Uani 1 1 d . . . . .
H9 H -0.1066 0.3023 1.0674 0.056 Uiso 1 1 calc R U . . .
C15 C -0.0096(5) 0.1677(3) 1.0553(3) 0.0743(9) Uani 1 1 d . . . . .
H15A H -0.0829 0.1810 1.0671 0.111 Uiso 1 1 calc R U . . .
H15B H 0.0346 0.1393 1.0909 0.111 Uiso 1 1 calc R U . . .
H15C H -0.0279 0.1447 1.0116 0.111 Uiso 1 1 calc R U . . .
C14 C 0.1106(5) 0.2535(3) 1.1214(2) 0.0743(9) Uani 1 1 d . . . . .
H14A H 0.1565 0.2924 1.1186 0.111 Uiso 1 1 calc R U . . .
H14B H 0.1608 0.2214 1.1496 0.111 Uiso 1 1 calc R U . . .
H14C H 0.0443 0.2641 1.1417 0.111 Uiso 1 1 calc R U . . .
C17 C -0.1418(5) 0.3153(3) 0.7685(2) 0.0664(14) Uani 1 1 d . . . . .
H17A H -0.1426 0.2690 0.7770 0.100 Uiso 1 1 calc R U . . .
H17B H -0.1270 0.3229 0.7232 0.100 Uiso 1 1 calc R U . . .
H17C H -0.2182 0.3338 0.7706 0.100 Uiso 1 1 calc R U . . .
C18 C -0.0401(5) 0.4189(2) 0.8071(3) 0.0722(15) Uani 1 1 d . . . . .
H18A H -0.1176 0.4382 0.8045 0.108 Uiso 1 1 calc R U . . .
H18B H -0.0174 0.4250 0.7636 0.108 Uiso 1 1 calc R U . . .
H18C H 0.0182 0.4395 0.8438 0.108 Uiso 1 1 calc R U . . .
N2 N 0.2679(2) 0.21053(14) 0.90408(14) 0.0310(7) Uani 1 1 d . . . . .
C24 C 0.4768(3) 0.23304(19) 0.90630(19) 0.0406(9) Uani 1 1 d . . . . .
C20 C 0.4231(3) 0.15065(18) 0.98014(18) 0.0394(9) Uani 1 1 d . . . . .
C19 C 0.3900(3) 0.19958(17) 0.93103(17) 0.0342(8) Uani 1 1 d . . . . .
C22 C 0.6272(4) 0.1692(2) 0.9797(2) 0.0595(13) Uani 1 1 d . . . . .
H22 H 0.7080 0.1589 0.9962 0.071 Uiso 1 1 calc R U . . .
C21 C 0.5417(4) 0.1360(2) 1.0032(2) 0.0517(11) Uani 1 1 d . . . . .
H21 H 0.5646 0.1026 1.0357 0.062 Uiso 1 1 calc R U . . .
C25 C 0.4465(3) 0.2844(2) 0.8520(2) 0.0481(10) Uani 1 1 d . . . . .
H25 H 0.3596 0.2918 0.8428 0.058 Uiso 1 1 calc R U . . .
C23 C 0.5941(3) 0.2171(2) 0.9323(2) 0.0518(11) Uani 1 1 d . . . . .
H23 H 0.6534 0.2401 0.9168 0.062 Uiso 1 1 calc R U . . .
C30 C 0.3437(5) 0.0413(2) 1.0040(3) 0.0741(15) Uani 1 1 d . . . . .
H30A H 0.3346 0.0292 0.9560 0.111 Uiso 1 1 calc R U . . .
H30B H 0.2821 0.0205 1.0222 0.111 Uiso 1 1 calc R U . . .
H30C H 0.4212 0.0273 1.0302 0.111 Uiso 1 1 calc R U . . .
C26 C 0.4751(4) 0.2616(3) 0.7849(2) 0.0654(13) Uani 1 1 d . . . . .
H26A H 0.5604 0.2565 0.7915 0.098 Uiso 1 1 calc R U . . .
H26B H 0.4466 0.2934 0.7491 0.098 Uiso 1 1 calc R U . . .
H26C H 0.4364 0.2202 0.7716 0.098 Uiso 1 1 calc R U . . .
C28 C 0.3334(4) 0.1141(2) 1.00945(19) 0.0466(10) Uani 1 1 d . . . . .
H28 H 0.2533 0.1268 0.9829 0.056 Uiso 1 1 calc R U . . .
C29 C 0.3427(4) 0.1331(3) 1.0839(2) 0.0634(13) Uani 1 1 d . . . . .
H29A H 0.4203 0.1209 1.1113 0.095 Uiso 1 1 calc R U . . .
H29B H 0.2814 0.1109 1.1012 0.095 Uiso 1 1 calc R U . . .
H29C H 0.3322 0.1797 1.0869 0.095 Uiso 1 1 calc R U . . .
C27 C 0.5072(4) 0.3489(2) 0.8748(3) 0.0695(14) Uani 1 1 d . . . . .
H27A H 0.4917 0.3613 0.9189 0.104 Uiso 1 1 calc R U . . .
H27B H 0.4764 0.3820 0.8408 0.104 Uiso 1 1 calc R U . . .
H27C H 0.5923 0.3445 0.8794 0.104 Uiso 1 1 calc R U . . .
O1 O -0.1047(2) 0.14426(14) 0.80741(14) 0.0480(7) Uani 1 1 d . . . . .
C32A C -0.2874(10) 0.0952(8) 0.7543(7) 0.0724(12) Uani 0.516(16) 1 d D . P A 1
H32A H -0.2993 0.0482 0.7481 0.087 Uiso 0.516(16) 1 calc R U P A 1
H32B H -0.3491 0.1178 0.7204 0.087 Uiso 0.516(16) 1 calc R U P A 1
C33A C -0.2907(12) 0.1147(8) 0.8248(6) 0.0724(12) Uani 0.516(16) 1 d D . P A 1
H33A H -0.3656 0.1366 0.8258 0.087 Uiso 0.516(16) 1 calc R U P A 1
H33B H -0.2808 0.0771 0.8558 0.087 Uiso 0.516(16) 1 calc R U P A 1
C34A C -0.1906(14) 0.1588(10) 0.8435(7) 0.0724(12) Uani 0.516(16) 1 d . . P A 1
H34A H -0.2181 0.2035 0.8334 0.087 Uiso 0.516(16) 1 calc R U P A 1
H34B H -0.1559 0.1556 0.8931 0.087 Uiso 0.516(16) 1 calc R U P A 1
C32B C -0.2599(12) 0.0706(7) 0.7780(7) 0.0724(12) Uani 0.484(16) 1 d . . P A 2
H32C H -0.3408 0.0740 0.7492 0.087 Uiso 0.484(16) 1 calc R U P A 2
H32D H -0.2357 0.0249 0.7801 0.087 Uiso 0.484(16) 1 calc DR U P A 2
C33B C -0.2559(13) 0.0948(8) 0.8453(7) 0.0724(12) Uani 0.484(16) 1 d . . P A 2
H33C H -0.2297 0.0603 0.8792 0.087 Uiso 0.484(16) 1 calc R U P A 2
H33D H -0.3356 0.1086 0.8485 0.087 Uiso 0.484(16) 1 calc R U P A 2
C34B C -0.1746(16) 0.1492(10) 0.8602(7) 0.0724(12) Uani 0.484(16) 1 d . . P A 2
H34C H -0.1233 0.1455 0.9066 0.087 Uiso 0.484(16) 1 calc R U P A 2
H34D H -0.2179 0.1904 0.8565 0.087 Uiso 0.484(16) 1 calc R U P A 2
C31 C -0.1707(4) 0.1136(3) 0.7468(3) 0.0724(12) Uani 1 1 d . . . . .
H31A H -0.1280 0.0749 0.7372 0.087 Uiso 1 1 calc DR U . A 1
H31B H -0.1783 0.1433 0.7077 0.087 Uiso 1 1 calc R U . A 1
O2 O 0.0695(2) 0.21616(13) 0.71769(13) 0.0472(7) Uani 1 1 d . . . . .
C38 C 0.1430(4) 0.2680(2) 0.7042(2) 0.0585(12) Uani 1 1 d . . . . .
H38A H 0.2081 0.2762 0.7444 0.070 Uiso 1 1 calc R U . . .
H38B H 0.0965 0.3079 0.6927 0.070 Uiso 1 1 calc R U . . .
C36 C 0.0890(5) 0.2072(3) 0.6034(2) 0.0698(14) Uani 1 1 d . . . . .
H36A H 0.0397 0.2340 0.5672 0.084 Uiso 1 1 calc R U . . .
H36B H 0.1186 0.1698 0.5819 0.084 Uiso 1 1 calc R U . . .
C35 C 0.0199(4) 0.1855(3) 0.6536(2) 0.0638(13) Uani 1 1 d . . . . .
H35A H -0.0639 0.1977 0.6375 0.077 Uiso 1 1 calc R U . . .
H35B H 0.0246 0.1382 0.6589 0.077 Uiso 1 1 calc R U . . .
C37 C 0.1900(4) 0.2459(3) 0.6450(2) 0.0705(15) Uani 1 1 d . . . . .
H37A H 0.2611 0.2190 0.6602 0.085 Uiso 1 1 calc R U . . .
H37B H 0.2094 0.2829 0.6186 0.085 Uiso 1 1 calc R U . . .
Si1 Si 0.09047(12) -0.00610(6) 0.82549(9) 0.0712(5) Uani 1 1 d D . . . .
C39 C 0.0320(7) 0.0083(3) 0.9030(4) 0.124(3) Uani 1 1 d . . . . .
H39A H 0.0950 0.0016 0.9439 0.186 Uiso 1 1 calc R U . . .
H39B H -0.0326 -0.0217 0.9033 0.186 Uiso 1 1 calc R U . . .
H39C H 0.0030 0.0525 0.9025 0.186 Uiso 1 1 calc R U . . .
C40 C 0.1871(7) -0.0785(3) 0.8337(4) 0.113(2) Uani 1 1 d . . . . .
H40A H 0.2123 -0.0852 0.7911 0.169 Uiso 1 1 calc R U . . .
H40B H 0.1433 -0.1163 0.8432 0.169 Uiso 1 1 calc R U . . .
H40C H 0.2564 -0.0721 0.8712 0.169 Uiso 1 1 calc R U . . .
Si2 Si 0.26574(11) 0.06705(6) 0.76607(6) 0.0542(4) Uani 1 1 d . . . . .
C42 C 0.4133(5) 0.0389(3) 0.8158(3) 0.0901(14) Uani 1 1 d . . . . .
H42A H 0.4348 0.0627 0.8589 0.135 Uiso 1 1 calc R U . . .
H42B H 0.4725 0.0465 0.7892 0.135 Uiso 1 1 calc R U . . .
H42C H 0.4096 -0.0071 0.8254 0.135 Uiso 1 1 calc R U . . .
C41 C 0.2443(5) 0.0314(3) 0.6793(3) 0.0901(14) Uani 1 1 d . . . . .
H41A H 0.2435 -0.0156 0.6827 0.135 Uiso 1 1 calc R U . . .
H41B H 0.3089 0.0447 0.6588 0.135 Uiso 1 1 calc R U . . .
H41C H 0.1693 0.0462 0.6508 0.135 Uiso 1 1 calc R U . . .
N4 N 0.1522(3) 0.06039(15) 0.80339(17) 0.0465(8) Uani 1 1 d . . . . .
H1B H 0.288(4) 0.137(2) 0.753(2) 0.064(13) Uiso 1 1 d . . . . .
H1A H -0.019(2) -0.0374(17) 0.7870(17) 0.050 Uiso 1 1 d D U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ca1 N4 2.326(3) . ?
Ca1 O2 2.370(3) . ?
Ca1 O1 2.392(3) . ?
Ca1 N2 2.398(3) . ?
Ca1 N1 2.435(3) . ?
C1 N2 1.329(4) . ?
C1 N1 1.334(4) . ?
C1 C2 1.518(4) . ?
C2 C3 1.526(5) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C4 1.519(5) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C4 N3 1.447(5) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
N3 C5 1.457(5) . ?
N3 C6 1.465(6) . ?
C6 H6A 0.9800 . ?
C6 H6B 0.9800 . ?
C6 H6C 0.9800 . ?
C5 H5A 0.9800 . ?
C5 H5B 0.9800 . ?
C5 H5C 0.9800 . ?
N1 C7 1.422(4) . ?
C7 C12 1.408(5) . ?
C7 C8 1.412(5) . ?
C12 C11 1.390(5) . ?
C12 C16 1.517(5) . ?
C8 C9 1.389(5) . ?
C8 C13 1.517(6) . ?
C11 C10 1.373(6) . ?
C11 H11 0.9500 . ?
C13 C15 1.507(7) . ?
C13 C14 1.538(7) . ?
C13 H13 1.0000 . ?
C16 C17 1.517(6) . ?
C16 C18 1.536(6) . ?
C16 H16 1.0000 . ?
C10 C9 1.372(6) . ?
C10 H10 0.9500 . ?
C9 H9 0.9500 . ?
C15 H15A 0.9800 . ?
C15 H15B 0.9800 . ?
C15 H15C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
N2 C19 1.422(4) . ?
C24 C23 1.389(5) . ?
C24 C19 1.411(5) . ?
C24 C25 1.512(6) . ?
C20 C21 1.390(5) . ?
C20 C19 1.410(5) . ?
C20 C28 1.518(6) . ?
C22 C23 1.373(7) . ?
C22 C21 1.383(7) . ?
C22 H22 0.9500 . ?
C21 H21 0.9500 . ?
C25 C27 1.537(6) . ?
C25 C26 1.539(6) . ?
C25 H25 1.0000 . ?
C23 H23 0.9500 . ?
C30 C28 1.526(6) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C28 C29 1.531(6) . ?
C28 H28 1.0000 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
O1 C34A 1.399(17) . ?
O1 C31 1.435(5) . ?
O1 C34B 1.485(18) . ?
C32A C31 1.454(11) . ?
C32A C33A 1.487(8) . ?
C32A H32A 0.9900 . ?
C32A H32B 0.9900 . ?
C33A C34A 1.466(18) . ?
C33A H33A 0.9900 . ?
C33A H33B 0.9900 . ?
C34A H34A 0.9900 . ?
C34A H34B 0.9900 . ?
C32B C33B 1.436(15) . ?
C32B C31 1.605(8) . ?
C32B H32C 0.9900 . ?
C32B H32D 0.9900 . ?
C33B C34B 1.46(2) . ?
C33B H33C 0.9900 . ?
C33B H33D 0.9900 . ?
C34B H34C 0.9900 . ?
C34B H34D 0.9900 . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
O2 C35 1.436(5) . ?
O2 C38 1.442(5) . ?
C38 C37 1.495(7) . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C36 C35 1.501(6) . ?
C36 C37 1.513(7) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
Si1 N4 1.666(4) . ?
Si1 C39 1.866(8) . ?
Si1 C40 1.866(6) . ?
Si1 H1A 1.488(10) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
Si2 N4 1.673(4) . ?
Si2 C41 1.862(5) . ?
Si2 C42 1.876(5) . ?
Si2 H1B 1.52(4) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 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
N4 Ca1 O2 103.75(11) . . ?
N4 Ca1 O1 95.27(11) . . ?
O2 Ca1 O1 89.91(10) . . ?
N4 Ca1 N2 107.09(11) . . ?
O2 Ca1 N2 111.21(10) . . ?
O1 Ca1 N2 143.73(10) . . ?
N4 Ca1 N1 149.12(11) . . ?
O2 Ca1 N1 106.48(10) . . ?
O1 Ca1 N1 90.97(9) . . ?
N2 Ca1 N1 55.55(9) . . ?
N2 C1 N1 115.5(3) . . ?
N2 C1 C2 122.1(3) . . ?
N1 C1 C2 122.3(3) . . ?
C1 C2 C3 111.8(3) . . ?
C1 C2 H2A 109.3 . . ?
C3 C2 H2A 109.3 . . ?
C1 C2 H2B 109.3 . . ?
C3 C2 H2B 109.3 . . ?
H2A C2 H2B 107.9 . . ?
C4 C3 C2 113.4(3) . . ?
C4 C3 H3A 108.9 . . ?
C2 C3 H3A 108.9 . . ?
C4 C3 H3B 108.9 . . ?
C2 C3 H3B 108.9 . . ?
H3A C3 H3B 107.7 . . ?
N3 C4 C3 114.8(3) . . ?
N3 C4 H4A 108.6 . . ?
C3 C4 H4A 108.6 . . ?
N3 C4 H4B 108.6 . . ?
C3 C4 H4B 108.6 . . ?
H4A C4 H4B 107.5 . . ?
C4 N3 C5 109.1(4) . . ?
C4 N3 C6 111.7(3) . . ?
C5 N3 C6 109.6(4) . . ?
N3 C6 H6A 109.5 . . ?
N3 C6 H6B 109.5 . . ?
H6A C6 H6B 109.5 . . ?
N3 C6 H6C 109.5 . . ?
H6A C6 H6C 109.5 . . ?
H6B C6 H6C 109.5 . . ?
N3 C5 H5A 109.5 . . ?
N3 C5 H5B 109.5 . . ?
H5A C5 H5B 109.5 . . ?
N3 C5 H5C 109.5 . . ?
H5A C5 H5C 109.5 . . ?
H5B C5 H5C 109.5 . . ?
C1 N1 C7 122.2(3) . . ?
C1 N1 Ca1 93.48(19) . . ?
C7 N1 Ca1 144.4(2) . . ?
C12 C7 C8 119.2(3) . . ?
C12 C7 N1 119.2(3) . . ?
C8 C7 N1 121.3(3) . . ?
C11 C12 C7 119.3(3) . . ?
C11 C12 C16 119.4(3) . . ?
C7 C12 C16 121.3(3) . . ?
C9 C8 C7 118.8(3) . . ?
C9 C8 C13 118.9(4) . . ?
C7 C8 C13 122.3(4) . . ?
C10 C11 C12 121.4(3) . . ?
C10 C11 H11 119.3 . . ?
C12 C11 H11 119.3 . . ?
C15 C13 C8 111.4(4) . . ?
C15 C13 C14 108.0(4) . . ?
C8 C13 C14 111.7(4) . . ?
C15 C13 H13 108.6 . . ?
C8 C13 H13 108.6 . . ?
C14 C13 H13 108.6 . . ?
C12 C16 C17 111.4(3) . . ?
C12 C16 C18 113.1(3) . . ?
C17 C16 C18 109.8(4) . . ?
C12 C16 H16 107.5 . . ?
C17 C16 H16 107.5 . . ?
C18 C16 H16 107.5 . . ?
C9 C10 C11 119.3(4) . . ?
C9 C10 H10 120.4 . . ?
C11 C10 H10 120.4 . . ?
C10 C9 C8 122.0(4) . . ?
C10 C9 H9 119.0 . . ?
C8 C9 H9 119.0 . . ?
C13 C15 H15A 109.5 . . ?
C13 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C13 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C13 C14 H14A 109.5 . . ?
C13 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C13 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C1 N2 C19 123.1(3) . . ?
C1 N2 Ca1 95.26(19) . . ?
C19 N2 Ca1 141.0(2) . . ?
C23 C24 C19 118.3(4) . . ?
C23 C24 C25 119.2(4) . . ?
C19 C24 C25 122.5(3) . . ?
C21 C20 C19 119.0(4) . . ?
C21 C20 C28 118.9(4) . . ?
C19 C20 C28 122.2(3) . . ?
C20 C19 C24 120.1(3) . . ?
C20 C19 N2 118.2(3) . . ?
C24 C19 N2 121.6(3) . . ?
C23 C22 C21 119.4(4) . . ?
C23 C22 H22 120.3 . . ?
C21 C22 H22 120.3 . . ?
C22 C21 C20 121.1(4) . . ?
C22 C21 H21 119.4 . . ?
C20 C21 H21 119.4 . . ?
C24 C25 C27 112.6(4) . . ?
C24 C25 C26 110.8(4) . . ?
C27 C25 C26 110.8(4) . . ?
C24 C25 H25 107.5 . . ?
C27 C25 H25 107.5 . . ?
C26 C25 H25 107.5 . . ?
C22 C23 C24 122.1(4) . . ?
C22 C23 H23 119.0 . . ?
C24 C23 H23 119.0 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C25 C26 H26A 109.5 . . ?
C25 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C25 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C20 C28 C30 113.3(4) . . ?
C20 C28 C29 110.6(4) . . ?
C30 C28 C29 109.8(4) . . ?
C20 C28 H28 107.6 . . ?
C30 C28 H28 107.6 . . ?
C29 C28 H28 107.6 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C25 C27 H27A 109.5 . . ?
C25 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
C25 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C34A O1 C31 103.3(6) . . ?
C31 O1 C34B 111.4(7) . . ?
C34A O1 Ca1 134.2(6) . . ?
C31 O1 Ca1 122.4(2) . . ?
C34B O1 Ca1 125.2(6) . . ?
C31 C32A C33A 104.9(7) . . ?
C31 C32A H32A 110.8 . . ?
C33A C32A H32A 110.8 . . ?
C31 C32A H32B 110.8 . . ?
C33A C32A H32B 110.8 . . ?
H32A C32A H32B 108.8 . . ?
C34A C33A C32A 102.8(9) . . ?
C34A C33A H33A 111.2 . . ?
C32A C33A H33A 111.2 . . ?
C34A C33A H33B 111.2 . . ?
C32A C33A H33B 111.2 . . ?
H33A C33A H33B 109.1 . . ?
O1 C34A C33A 110.8(12) . . ?
O1 C34A H34A 109.5 . . ?
C33A C34A H34A 109.5 . . ?
O1 C34A H34B 109.5 . . ?
C33A C34A H34B 109.5 . . ?
H34A C34A H34B 108.1 . . ?
C33B C32B C31 106.9(8) . . ?
C33B C32B H32C 110.3 . . ?
C31 C32B H32C 110.3 . . ?
C33B C32B H32D 110.3 . . ?
C31 C32B H32D 110.3 . . ?
H32C C32B H32D 108.6 . . ?
C32B C33B C34B 110.2(10) . . ?
C32B C33B H33C 109.6 . . ?
C34B C33B H33C 109.6 . . ?
C32B C33B H33D 109.6 . . ?
C34B C33B H33D 109.6 . . ?
H33C C33B H33D 108.1 . . ?
C33B C34B O1 103.6(12) . . ?
C33B C34B H34C 111.0 . . ?
O1 C34B H34C 111.0 . . ?
C33B C34B H34D 111.0 . . ?
O1 C34B H34D 111.0 . . ?
H34C C34B H34D 109.0 . . ?
O1 C31 C32A 111.2(5) . . ?
O1 C31 C32B 100.7(5) . . ?
O1 C31 H31A 109.4 . . ?
C32A C31 H31A 109.4 . . ?
O1 C31 H31B 109.4 . . ?
C32A C31 H31B 109.4 . . ?
H31A C31 H31B 108.0 . . ?
C35 O2 C38 107.3(3) . . ?
C35 O2 Ca1 124.8(3) . . ?
C38 O2 Ca1 122.1(2) . . ?
O2 C38 C37 105.3(4) . . ?
O2 C38 H38A 110.7 . . ?
C37 C38 H38A 110.7 . . ?
O2 C38 H38B 110.7 . . ?
C37 C38 H38B 110.7 . . ?
H38A C38 H38B 108.8 . . ?
C35 C36 C37 104.9(4) . . ?
C35 C36 H36A 110.8 . . ?
C37 C36 H36A 110.8 . . ?
C35 C36 H36B 110.8 . . ?
C37 C36 H36B 110.8 . . ?
H36A C36 H36B 108.8 . . ?
O2 C35 C36 107.7(4) . . ?
O2 C35 H35A 110.2 . . ?
C36 C35 H35A 110.2 . . ?
O2 C35 H35B 110.2 . . ?
C36 C35 H35B 110.2 . . ?
H35A C35 H35B 108.5 . . ?
C38 C37 C36 102.9(4) . . ?
C38 C37 H37A 111.2 . . ?
C36 C37 H37A 111.2 . . ?
C38 C37 H37B 111.2 . . ?
C36 C37 H37B 111.2 . . ?
H37A C37 H37B 109.1 . . ?
N4 Si1 C39 110.7(3) . . ?
N4 Si1 C40 113.9(3) . . ?
C39 Si1 C40 112.6(4) . . ?
N4 Si1 H1A 126.7(15) . . ?
C39 Si1 H1A 94.0(15) . . ?
C40 Si1 H1A 97.1(15) . . ?
Si1 C39 H39A 109.5 . . ?
Si1 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
Si1 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
Si1 C40 H40A 109.5 . . ?
Si1 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
Si1 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N4 Si2 C41 116.1(2) . . ?
N4 Si2 C42 117.3(2) . . ?
C41 Si2 C42 106.6(2) . . ?
N4 Si2 H1B 110.1(16) . . ?
C41 Si2 H1B 102.1(16) . . ?
C42 Si2 H1B 102.8(16) . . ?
Si2 C42 H42A 109.5 . . ?
Si2 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
Si2 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
Si2 C41 H41A 109.5 . . ?
Si2 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
Si2 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
Si1 N4 Si2 128.6(2) . . ?
Si1 N4 Ca1 125.59(18) . . ?
Si2 N4 Ca1 105.70(16) . . ?

_refine_diff_density_max         1.042
_refine_diff_density_min         -0.786
_refine_diff_density_rms         0.065

####################################################################### 
# 
# 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_ln
_database_code_depnum_ccdc_archive 'CCDC 1835589'
_audit_update_record             
;
2018-07-24 deposited with the CCDC.
2018-07-26 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C32 H50 Ca N4 O2 Si2'
_chemical_formula_weight         619.02

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      orthorhombic
_space_group_IT_number           56
_space_group_name_H-M_alt        'P c c n'
_space_group_name_Hall           '-P 2ab 2ac'

_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+1/2, -y+1/2, z'
'-x, y+1/2, -z+1/2'
'x+1/2, -y, -z+1/2'
'-x, -y, -z'
'x-1/2, y-1/2, -z'
'x, -y-1/2, z-1/2'
'-x-1/2, y, z-1/2'

_cell_length_a                   14.9714(12)
_cell_length_b                   16.1922(13)
_cell_length_c                   29.027(2)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                90
_cell_volume                     7036.8(10)
_cell_formula_units_Z            8
_cell_measurement_temperature    184.5(2)
_cell_measurement_reflns_used    3498
_cell_measurement_theta_min      2.32
_cell_measurement_theta_max      19.49

_exptl_crystal_description       block
_exptl_crystal_colour            colorless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.169
_exptl_crystal_F_000             2672
_exptl_transmission_factor_min   0.729
_exptl_transmission_factor_max   0.788
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.279
_shelx_estimated_absorpt_T_min   0.946
_shelx_estimated_absorpt_T_max   0.959
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      184.5(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            39332
_diffrn_reflns_av_unetI/netI     0.0510
_diffrn_reflns_av_R_equivalents  0.0784
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -34
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_theta_min         1.853
_diffrn_reflns_theta_max         25.040
_diffrn_reflns_theta_full        25.040
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             6229
_reflns_number_gt                4341
_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       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker 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)+(0.0630P)²+3.9587P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         6229
_refine_ls_number_parameters     422
_refine_ls_number_restraints     62
_refine_ls_R_factor_all          0.0853
_refine_ls_R_factor_gt           0.0535
_refine_ls_wR_factor_ref         0.1413
_refine_ls_wR_factor_gt          0.1231
_refine_ls_goodness_of_fit_ref   1.014
_refine_ls_restrained_S_all      1.032
_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
Ca1 Ca 0.25756(4) 0.14127(3) 0.40314(2) 0.02902(17) Uani 1 1 d . . . . .
Si1 Si 0.38138(6) -0.04356(5) 0.39669(3) 0.0403(2) Uani 1 1 d . . . . .
Si2 Si 0.18424(7) -0.05980(5) 0.39367(4) 0.0496(3) Uani 1 1 d . . . . .
O1 O 0.27963(15) 0.11265(12) 0.49175(7) 0.0408(5) Uani 1 1 d . . . . .
O2 O 0.22493(14) 0.13782(12) 0.31720(7) 0.0393(5) Uani 1 1 d . . . . .
N1 N 0.36029(15) 0.22625(14) 0.44522(7) 0.0291(6) Uani 1 1 d . . . . .
C7 C 0.41553(18) 0.25598(16) 0.41289(9) 0.0264(6) Uani 1 1 d . . . . .
N2 N 0.50601(15) 0.26246(14) 0.41732(8) 0.0311(6) Uani 1 1 d . . . . .
N4 N 0.27759(17) -0.00254(14) 0.39623(9) 0.0388(6) Uani 1 1 d . . . . .
N3 N 0.13179(15) 0.22186(14) 0.37500(7) 0.0283(5) Uani 1 1 d . . . . .
C14 C 0.1012(2) 0.22443(17) 0.32906(10) 0.0323(7) Uani 1 1 d . . . . .
C1 C 0.3269(2) 0.16872(18) 0.51838(10) 0.0344(7) Uani 1 1 d . . . . .
C6 C 0.37345(19) 0.22894(17) 0.49305(10) 0.0312(7) Uani 1 1 d . . . . .
C13 C 0.1555(2) 0.18115(19) 0.29770(10) 0.0378(7) Uani 1 1 d . . . . .
C5 C 0.4197(2) 0.2885(2) 0.51769(10) 0.0409(8) Uani 1 1 d . . . . .
H5 H 0.4502 0.3298 0.5019 0.049 Uiso 1 1 calc R U . . .
C10 C 0.5582(2) 0.32454(19) 0.39212(10) 0.0373(7) Uani 1 1 d . . . . .
H10A H 0.5181 0.3573 0.3733 0.045 Uiso 1 1 calc R U . . .
H10B H 0.5997 0.2967 0.3717 0.045 Uiso 1 1 calc R U . . .
C8 C 0.5558(2) 0.21028(19) 0.44966(11) 0.0407(8) Uani 1 1 d . . . . .
H8A H 0.5165 0.1675 0.4613 0.049 Uiso 1 1 calc R U . . .
H8B H 0.5749 0.2436 0.4756 0.049 Uiso 1 1 calc R U . . .
C15 C 0.0307(2) 0.27036(18) 0.31152(11) 0.0395(8) Uani 1 1 d . . . . .
H15 H -0.0056 0.2999 0.3317 0.047 Uiso 1 1 calc R U . . .
C9 C 0.6370(2) 0.1703(2) 0.42778(13) 0.0512(9) Uani 1 1 d . . . . .
H9A H 0.6191 0.1407 0.4006 0.077 Uiso 1 1 calc R U . . .
H9B H 0.6637 0.1326 0.4493 0.077 Uiso 1 1 calc R U . . .
H9C H 0.6794 0.2121 0.4195 0.077 Uiso 1 1 calc R U . . .
C3 C 0.3765(2) 0.2279(3) 0.58921(12) 0.0558(10) Uani 1 1 d . . . . .
H3 H 0.3778 0.2274 0.6212 0.067 Uiso 1 1 calc R U . . .
C4 C 0.4214(2) 0.2879(2) 0.56549(12) 0.0535(9) Uani 1 1 d . . . . .
H4 H 0.4531 0.3282 0.5814 0.064 Uiso 1 1 calc R U . . .
C16 C 0.0131(2) 0.2732(2) 0.26483(11) 0.0510(9) Uani 1 1 d . . . . .
H16 H -0.0346 0.3042 0.2538 0.061 Uiso 1 1 calc R U . . .
C11 C 0.6099(2) 0.3814(2) 0.42388(12) 0.0487(9) Uani 1 1 d . . . . .
H11A H 0.5695 0.4073 0.4451 0.073 Uiso 1 1 calc R U . . .
H11B H 0.6396 0.4230 0.4060 0.073 Uiso 1 1 calc R U . . .
H11C H 0.6534 0.3499 0.4407 0.073 Uiso 1 1 calc R U . . .
C19 C 0.2808(2) 0.0913(2) 0.28647(11) 0.0525(9) Uani 1 1 d . . . . .
H19A H 0.2446 0.0541 0.2687 0.079 Uiso 1 1 calc R U . . .
H19B H 0.3236 0.0602 0.3040 0.079 Uiso 1 1 calc R U . . .
H19C H 0.3117 0.1284 0.2662 0.079 Uiso 1 1 calc R U . . .
C17 C 0.0662(3) 0.2304(2) 0.23489(12) 0.0593(10) Uani 1 1 d . . . . .
H17 H 0.0539 0.2318 0.2035 0.071 Uiso 1 1 calc R U . . .
C18 C 0.1384(3) 0.1847(2) 0.25083(11) 0.0539(10) Uani 1 1 d . . . . .
H18 H 0.1751 0.1567 0.2302 0.065 Uiso 1 1 calc R U . . .
C2 C 0.3290(2) 0.1680(2) 0.56560(11) 0.0473(9) Uani 1 1 d . . . . .
H2 H 0.2985 0.1272 0.5818 0.057 Uiso 1 1 calc R U . . .
C25 C 0.1795(3) -0.1480(2) 0.43555(15) 0.0673(11) Uani 1 1 d . . . . .
H25A H 0.2304 -0.1831 0.4311 0.101 Uiso 1 1 calc R U . . .
H25B H 0.1258 -0.1791 0.4305 0.101 Uiso 1 1 calc R U . . .
H25C H 0.1798 -0.1268 0.4664 0.101 Uiso 1 1 calc R U . . .
C22 C 0.4193(3) -0.0776(3) 0.45452(13) 0.0838(14) Uani 1 1 d . . . . .
H22A H 0.4200 -0.0312 0.4751 0.126 Uiso 1 1 calc R U . . .
H22B H 0.4783 -0.1004 0.4522 0.126 Uiso 1 1 calc R U . . .
H22C H 0.3791 -0.1189 0.4661 0.126 Uiso 1 1 calc R U . . .
C12 C 0.2420(3) 0.0435(2) 0.51558(13) 0.0630(11) Uani 1 1 d . . . . .
H12A H 0.2870 0.0180 0.5343 0.095 Uiso 1 1 calc R U . . .
H12B H 0.2200 0.0041 0.4936 0.095 Uiso 1 1 calc R U . . .
H12C H 0.1937 0.0619 0.5348 0.095 Uiso 1 1 calc R U . . .
C23 C 0.0882(3) 0.0068(3) 0.4075(2) 0.1022(18) Uani 1 1 d . U . . .
H23A H 0.0948 0.0281 0.4382 0.153 Uiso 1 1 calc R U . . .
H23B H 0.0341 -0.0249 0.4056 0.153 Uiso 1 1 calc R U . . .
H23C H 0.0856 0.0517 0.3860 0.153 Uiso 1 1 calc R U . . .
C20 C 0.4652(3) 0.0340(3) 0.37766(17) 0.0801(13) Uani 1 1 d . . . . .
H20A H 0.4603 0.0421 0.3450 0.120 Uiso 1 1 calc R U . . .
H20B H 0.5241 0.0146 0.3849 0.120 Uiso 1 1 calc R U . . .
H20C H 0.4545 0.0854 0.3932 0.120 Uiso 1 1 calc R U . . .
C21 C 0.3971(3) -0.1348(3) 0.35753(15) 0.0755(13) Uani 1 1 d . . . . .
H21A H 0.3594 -0.1793 0.3675 0.113 Uiso 1 1 calc R U . . .
H21B H 0.4584 -0.1522 0.3585 0.113 Uiso 1 1 calc R U . . .
H21C H 0.3817 -0.1196 0.3266 0.113 Uiso 1 1 calc R U . . .
C24 C 0.1595(3) -0.1071(3) 0.33595(16) 0.0945(16) Uani 1 1 d . . . . .
H24A H 0.1546 -0.0643 0.3132 0.142 Uiso 1 1 calc R U . . .
H24B H 0.1043 -0.1371 0.3375 0.142 Uiso 1 1 calc R U . . .
H24C H 0.2070 -0.1440 0.3276 0.142 Uiso 1 1 calc R U . . .
C7A C 0.4833(5) 0.9643(7) 0.2294(3) 0.114(5) Uani 0.500(7) 1 d D . P A -1
H7AA H 0.5144 0.9188 0.2155 0.170 Uiso 0.500(7) 1 calc R U P A -1
H7AB H 0.4727 0.9524 0.2614 0.170 Uiso 0.500(7) 1 calc R U P A -1
H7AC H 0.5188 1.0134 0.2268 0.170 Uiso 0.500(7) 1 calc R U P A -1
C1A C 0.3971(5) 0.9767(5) 0.2057(3) 0.066(3) Uani 0.500(7) 1 d DG U P A -1
C2A C 0.3824(4) 1.0494(4) 0.1814(2) 0.062(3) Uani 0.500(7) 1 d DG . P A -1
H2A H 0.4279 1.0881 0.1785 0.075 Uiso 0.500(7) 1 calc R U P A -1
C3A C 0.2996(6) 1.0642(4) 0.1613(3) 0.051(3) Uani 0.500(7) 1 d G U P A -1
H3A H 0.2897 1.1128 0.1450 0.061 Uiso 0.500(7) 1 calc R U P A -1
C4A C 0.2315(5) 1.0063(6) 0.1656(4) 0.054(3) Uani 0.500(7) 1 d G . P A -1
H4A H 0.1761 1.0162 0.1522 0.065 Uiso 0.500(7) 1 calc R U P A -1
C5A C 0.2462(6) 0.9337(6) 0.1900(4) 0.088(4) Uani 0.500(7) 1 d G U P A -1
H5A H 0.2007 0.8950 0.1929 0.105 Uiso 0.500(7) 1 calc R U P A -1
C6A C 0.3290(6) 0.9189(4) 0.2100(3) 0.076(4) Uani 0.500(7) 1 d DG U P A -1
H6A H 0.3389 0.8703 0.2263 0.091 Uiso 0.500(7) 1 calc R U P A -1
C1B C 0.2826(6) 0.9013(5) 0.2034(3) 0.081(4) Uani 0.500(7) 1 d DG . P A -2
C2B C 0.3698(5) 0.9300(6) 0.2076(3) 0.065(3) Uani 0.500(7) 1 d DG U P A -2
H2B H 0.4128 0.8975 0.2219 0.078 Uiso 0.500(7) 1 calc R U P A -2
C3B C 0.3926(6) 1.0072(7) 0.1903(4) 0.116(6) Uani 0.500(7) 1 d G U P A -2
H3B H 0.4509 1.0264 0.1931 0.139 Uiso 0.500(7) 1 calc R U P A -2
C4B C 0.3283(10) 1.0558(5) 0.1689(4) 0.101(6) Uani 0.500(7) 1 d G . P A -2
H4B H 0.3435 1.1075 0.1574 0.121 Uiso 0.500(7) 1 calc R U P A -2
C5B C 0.2411(9) 1.0271(7) 0.1647(5) 0.120(9) Uani 0.500(7) 1 d G . P A -2
H5B H 0.1981 1.0596 0.1504 0.144 Uiso 0.500(7) 1 calc R U P A -2
C6B C 0.2183(5) 0.9498(7) 0.1820(4) 0.093(5) Uani 0.500(7) 1 d DG U P A -2
H6B H 0.1600 0.9306 0.1792 0.112 Uiso 0.500(7) 1 calc R U P A -2
C7B C 0.2564(10) 0.8171(6) 0.2185(5) 0.191(8) Uani 0.500(7) 1 d D U P A -2
H7BA H 0.2777 0.7773 0.1966 0.286 Uiso 0.500(7) 1 calc R U P A -2
H7BB H 0.1925 0.8137 0.2204 0.286 Uiso 0.500(7) 1 calc R U P A -2
H7BC H 0.2819 0.8058 0.2481 0.286 Uiso 0.500(7) 1 calc R U 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
Ca1 N4 2.356(2) . ?
Ca1 N1 2.398(2) . ?
Ca1 N3 2.432(2) . ?
Ca1 O2 2.543(2) . ?
Ca1 O1 2.634(2) . ?
Ca1 N3 2.885(2) 2 ?
Ca1 N1 3.034(2) 2 ?
Ca1 C7 3.092(3) 2 ?
Ca1 Ca1 3.5283(11) 2 ?
Si1 N4 1.690(3) . ?
Si1 C22 1.856(4) . ?
Si1 C20 1.860(4) . ?
Si1 C21 1.879(4) . ?
Si2 N4 1.679(3) . ?
Si2 C23 1.842(4) . ?
Si2 C25 1.877(4) . ?
Si2 C24 1.879(4) . ?
O1 C1 1.386(4) . ?
O1 C12 1.432(4) . ?
O2 C13 1.376(4) . ?
O2 C19 1.437(3) . ?
N1 C7 1.340(3) . ?
N1 C6 1.403(3) . ?
N1 Ca1 3.034(2) 2 ?
C7 N3 1.357(3) 2 ?
C7 N2 1.365(3) . ?
C7 Ca1 3.092(3) 2 ?
N2 C8 1.466(3) . ?
N2 C10 1.468(3) . ?
N3 C7 1.357(3) 2 ?
N3 C14 1.411(4) . ?
N3 Ca1 2.885(2) 2 ?
C14 C15 1.388(4) . ?
C14 C13 1.407(4) . ?
C1 C2 1.371(4) . ?
C1 C6 1.406(4) . ?
C6 C5 1.386(4) . ?
C13 C18 1.385(4) . ?
C5 C4 1.388(4) . ?
C5 H5 0.9300 . ?
C10 C11 1.516(4) . ?
C10 H10A 0.9700 . ?
C10 H10B 0.9700 . ?
C8 C9 1.517(4) . ?
C8 H8A 0.9700 . ?
C8 H8B 0.9700 . ?
C15 C16 1.381(4) . ?
C15 H15 0.9300 . ?
C9 H9A 0.9600 . ?
C9 H9B 0.9600 . ?
C9 H9C 0.9600 . ?
C3 C4 1.367(5) . ?
C3 C2 1.384(5) . ?
C3 H3 0.9300 . ?
C4 H4 0.9300 . ?
C16 C17 1.367(5) . ?
C16 H16 0.9300 . ?
C11 H11A 0.9600 . ?
C11 H11B 0.9600 . ?
C11 H11C 0.9600 . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C17 C18 1.389(5) . ?
C17 H17 0.9300 . ?
C18 H18 0.9300 . ?
C2 H2 0.9300 . ?
C25 H25A 0.9600 . ?
C25 H25B 0.9600 . ?
C25 H25C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C12 H12A 0.9600 . ?
C12 H12B 0.9600 . ?
C12 H12C 0.9600 . ?
C23 H23A 0.9600 . ?
C23 H23B 0.9600 . ?
C23 H23C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C7A C1A 1.476(5) . ?
C7A H7AA 0.9600 . ?
C7A H7AB 0.9600 . ?
C7A H7AC 0.9600 . ?
C1A C2A 1.3900 . ?
C1A C6A 1.3900 . ?
C2A C3A 1.3900 . ?
C2A H2A 0.9300 . ?
C3A C4A 1.3900 . ?
C3A H3A 0.9300 . ?
C4A C5A 1.3900 . ?
C4A H4A 0.9300 . ?
C5A C6A 1.3900 . ?
C5A H5A 0.9300 . ?
C6A H6A 0.9300 . ?
C1B C2B 1.3900 . ?
C1B C6B 1.3900 . ?
C1B C7B 1.485(5) . ?
C2B C3B 1.3900 . ?
C2B H2B 0.9300 . ?
C3B C4B 1.3900 . ?
C3B H3B 0.9300 . ?
C4B C5B 1.3900 . ?
C4B H4B 0.9300 . ?
C5B C6B 1.3900 . ?
C5B H5B 0.9300 . ?
C6B H6B 0.9300 . ?
C7B H7BA 0.9600 . ?
C7B H7BB 0.9600 . ?
C7B H7BC 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
N4 Ca1 N1 121.92(8) . . ?
N4 Ca1 N3 126.88(8) . . ?
N1 Ca1 N3 111.08(8) . . ?
N4 Ca1 O2 85.37(8) . . ?
N1 Ca1 O2 129.47(7) . . ?
N3 Ca1 O2 62.20(7) . . ?
N4 Ca1 O1 83.88(8) . . ?
N1 Ca1 O1 61.52(7) . . ?
N3 Ca1 O1 121.29(7) . . ?
O2 Ca1 O1 168.01(7) . . ?
N4 Ca1 N3 131.45(8) . 2 ?
N1 Ca1 N3 48.33(7) . 2 ?
N3 Ca1 N3 86.41(8) . 2 ?
O2 Ca1 N3 81.34(7) . 2 ?
O1 Ca1 N3 109.85(7) . 2 ?
N4 Ca1 N1 143.79(8) . 2 ?
N1 Ca1 N1 76.24(8) . 2 ?
N3 Ca1 N1 46.03(7) . 2 ?
O2 Ca1 N1 107.39(6) . 2 ?
O1 Ca1 N1 78.71(6) . 2 ?
N3 Ca1 N1 84.54(6) 2 2 ?
N4 Ca1 C7 130.25(8) . 2 ?
N1 Ca1 C7 100.49(7) . 2 ?
N3 Ca1 C7 24.96(7) . 2 ?
O2 Ca1 C7 86.60(7) . 2 ?
O1 Ca1 C7 96.33(7) . 2 ?
N3 Ca1 C7 95.39(7) 2 2 ?
N1 Ca1 C7 25.25(6) 2 2 ?
N4 Ca1 Ca1 173.90(7) . 2 ?
N1 Ca1 Ca1 57.90(5) . 2 ?
N3 Ca1 Ca1 54.19(5) . 2 ?
O2 Ca1 Ca1 90.55(5) . 2 ?
O1 Ca1 Ca1 100.58(4) . 2 ?
N3 Ca1 Ca1 43.14(5) 2 2 ?
N1 Ca1 Ca1 42.03(4) 2 2 ?
C7 Ca1 Ca1 53.80(5) 2 2 ?
N4 Si1 C22 113.90(16) . . ?
N4 Si1 C20 110.65(16) . . ?
C22 Si1 C20 105.3(2) . . ?
N4 Si1 C21 114.81(17) . . ?
C22 Si1 C21 106.0(2) . . ?
C20 Si1 C21 105.5(2) . . ?
N4 Si2 C23 108.50(16) . . ?
N4 Si2 C25 115.05(16) . . ?
C23 Si2 C25 105.9(2) . . ?
N4 Si2 C24 115.38(18) . . ?
C23 Si2 C24 106.2(2) . . ?
C25 Si2 C24 105.1(2) . . ?
C1 O1 C12 116.3(2) . . ?
C1 O1 Ca1 119.55(16) . . ?
C12 O1 Ca1 124.0(2) . . ?
C13 O2 C19 116.9(2) . . ?
C13 O2 Ca1 122.50(16) . . ?
C19 O2 Ca1 120.57(18) . . ?
C7 N1 C6 126.5(2) . . ?
C7 N1 Ca1 104.19(17) . . ?
C6 N1 Ca1 127.74(18) . . ?
C7 N1 Ca1 79.81(15) . 2 ?
C6 N1 Ca1 117.26(16) . 2 ?
Ca1 N1 Ca1 80.08(6) . 2 ?
N1 C7 N3 109.9(2) . 2 ?
N1 C7 N2 125.0(2) . . ?
N3 C7 N2 125.0(2) 2 . ?
N1 C7 Ca1 74.95(15) . 2 ?
N3 C7 Ca1 49.15(13) 2 2 ?
N2 C7 Ca1 143.04(18) . 2 ?
C7 N2 C8 121.4(2) . . ?
C7 N2 C10 122.3(2) . . ?
C8 N2 C10 116.3(2) . . ?
Si2 N4 Si1 123.28(15) . . ?
Si2 N4 Ca1 116.33(13) . . ?
Si1 N4 Ca1 120.31(13) . . ?
C7 N3 C14 126.1(2) 2 . ?
C7 N3 Ca1 105.89(16) 2 . ?
C14 N3 Ca1 125.78(18) . . ?
C7 N3 Ca1 82.37(15) 2 2 ?
C14 N3 Ca1 115.57(16) . 2 ?
Ca1 N3 Ca1 82.67(7) . 2 ?
C15 C14 C13 117.9(3) . . ?
C15 C14 N3 127.6(3) . . ?
C13 C14 N3 114.2(3) . . ?
C2 C1 O1 124.3(3) . . ?
C2 C1 C6 121.1(3) . . ?
O1 C1 C6 114.6(2) . . ?
C5 C6 N1 127.0(3) . . ?
C5 C6 C1 117.4(3) . . ?
N1 C6 C1 115.2(3) . . ?
O2 C13 C18 124.3(3) . . ?
O2 C13 C14 115.1(2) . . ?
C18 C13 C14 120.6(3) . . ?
C6 C5 C4 121.3(3) . . ?
C6 C5 H5 119.4 . . ?
C4 C5 H5 119.4 . . ?
N2 C10 C11 112.6(2) . . ?
N2 C10 H10A 109.1 . . ?
C11 C10 H10A 109.1 . . ?
N2 C10 H10B 109.1 . . ?
C11 C10 H10B 109.1 . . ?
H10A C10 H10B 107.8 . . ?
N2 C8 C9 112.7(3) . . ?
N2 C8 H8A 109.1 . . ?
C9 C8 H8A 109.1 . . ?
N2 C8 H8B 109.1 . . ?
C9 C8 H8B 109.1 . . ?
H8A C8 H8B 107.8 . . ?
C16 C15 C14 121.5(3) . . ?
C16 C15 H15 119.3 . . ?
C14 C15 H15 119.3 . . ?
C8 C9 H9A 109.5 . . ?
C8 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C8 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C4 C3 C2 120.1(3) . . ?
C4 C3 H3 120.0 . . ?
C2 C3 H3 120.0 . . ?
C3 C4 C5 120.0(3) . . ?
C3 C4 H4 120.0 . . ?
C5 C4 H4 120.0 . . ?
C17 C16 C15 119.7(3) . . ?
C17 C16 H16 120.1 . . ?
C15 C16 H16 120.1 . . ?
C10 C11 H11A 109.5 . . ?
C10 C11 H11B 109.5 . . ?
H11A C11 H11B 109.5 . . ?
C10 C11 H11C 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O2 C19 H19A 109.5 . . ?
O2 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
O2 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C16 C17 C18 120.7(3) . . ?
C16 C17 H17 119.6 . . ?
C18 C17 H17 119.6 . . ?
C13 C18 C17 119.5(3) . . ?
C13 C18 H18 120.3 . . ?
C17 C18 H18 120.3 . . ?
C1 C2 C3 120.1(3) . . ?
C1 C2 H2 120.0 . . ?
C3 C2 H2 120.0 . . ?
Si2 C25 H25A 109.5 . . ?
Si2 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si2 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si1 C22 H22A 109.5 . . ?
Si1 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
Si1 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O1 C12 H12A 109.5 . . ?
O1 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
O1 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
Si2 C23 H23A 109.5 . . ?
Si2 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
Si2 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
Si1 C20 H20A 109.5 . . ?
Si1 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
Si1 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
Si1 C21 H21A 109.5 . . ?
Si1 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
Si1 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
Si2 C24 H24A 109.5 . . ?
Si2 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
Si2 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C1A C7A H7AA 109.5 . . ?
C1A C7A H7AB 109.5 . . ?
H7AA C7A H7AB 109.5 . . ?
C1A C7A H7AC 109.5 . . ?
H7AA C7A H7AC 109.5 . . ?
H7AB C7A H7AC 109.5 . . ?
C2A C1A C6A 120.0 . . ?
C2A C1A C7A 119.5(6) . . ?
C6A C1A C7A 120.4(6) . . ?
C3A C2A C1A 120.0 . . ?
C3A C2A H2A 120.0 . . ?
C1A C2A H2A 120.0 . . ?
C2A C3A C4A 120.0 . . ?
C2A C3A H3A 120.0 . . ?
C4A C3A H3A 120.0 . . ?
C5A C4A C3A 120.0 . . ?
C5A C4A H4A 120.0 . . ?
C3A C4A H4A 120.0 . . ?
C6A C5A C4A 120.0 . . ?
C6A C5A H5A 120.0 . . ?
C4A C5A H5A 120.0 . . ?
C5A C6A C1A 120.0 . . ?
C5A C6A H6A 120.0 . . ?
C1A C6A H6A 120.0 . . ?
C2B C1B C6B 120.0 . . ?
C2B C1B C7B 122.0(7) . . ?
C6B C1B C7B 117.9(7) . . ?
C3B C2B C1B 120.0 . . ?
C3B C2B H2B 120.0 . . ?
C1B C2B H2B 120.0 . . ?
C4B C3B C2B 120.0 . . ?
C4B C3B H3B 120.0 . . ?
C2B C3B H3B 120.0 . . ?
C3B C4B C5B 120.0 . . ?
C3B C4B H4B 120.0 . . ?
C5B C4B H4B 120.0 . . ?
C6B C5B C4B 120.0 . . ?
C6B C5B H5B 120.0 . . ?
C4B C5B H5B 120.0 . . ?
C5B C6B C1B 120.0 . . ?
C5B C6B H6B 120.0 . . ?
C1B C6B H6B 120.0 . . ?
C1B C7B H7BA 109.5 . . ?
C1B C7B H7BB 109.5 . . ?
H7BA C7B H7BB 109.5 . . ?
C1B C7B H7BC 109.5 . . ?
H7BA C7B H7BC 109.5 . . ?
H7BB C7B H7BC 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C6 N1 C7 N3 -151.6(3) . . . 2 ?
Ca1 N1 C7 N3 41.8(2) . . . 2 ?
Ca1 N1 C7 N3 -35.14(18) 2 . . 2 ?
C6 N1 C7 N2 28.8(4) . . . . ?
Ca1 N1 C7 N2 -137.8(2) . . . . ?
Ca1 N1 C7 N2 145.3(3) 2 . . . ?
C6 N1 C7 Ca1 -116.5(3) . . . 2 ?
Ca1 N1 C7 Ca1 76.93(9) . . . 2 ?
N1 C7 N2 C8 23.7(4) . . . . ?
N3 C7 N2 C8 -155.9(3) 2 . . . ?
Ca1 C7 N2 C8 137.5(3) 2 . . . ?
N1 C7 N2 C10 -152.9(3) . . . . ?
N3 C7 N2 C10 27.5(4) 2 . . . ?
Ca1 C7 N2 C10 -39.1(4) 2 . . . ?
C23 Si2 N4 Si1 166.9(2) . . . . ?
C25 Si2 N4 Si1 48.5(2) . . . . ?
C24 Si2 N4 Si1 -74.1(3) . . . . ?
C23 Si2 N4 Ca1 -10.0(2) . . . . ?
C25 Si2 N4 Ca1 -128.38(17) . . . . ?
C24 Si2 N4 Ca1 109.0(2) . . . . ?
C22 Si1 N4 Si2 -83.1(2) . . . . ?
C20 Si1 N4 Si2 158.6(2) . . . . ?
C21 Si1 N4 Si2 39.3(3) . . . . ?
C22 Si1 N4 Ca1 93.7(2) . . . . ?
C20 Si1 N4 Ca1 -24.6(2) . . . . ?
C21 Si1 N4 Ca1 -143.85(18) . . . . ?
C7 N3 C14 C15 20.4(4) 2 . . . ?
Ca1 N3 C14 C15 -179.0(2) . . . . ?
Ca1 N3 C14 C15 -79.2(3) 2 . . . ?
C7 N3 C14 C13 -166.4(3) 2 . . . ?
Ca1 N3 C14 C13 -5.8(3) . . . . ?
Ca1 N3 C14 C13 94.0(2) 2 . . . ?
C12 O1 C1 C2 -9.3(4) . . . . ?
Ca1 O1 C1 C2 167.9(2) . . . . ?
C12 O1 C1 C6 171.2(3) . . . . ?
Ca1 O1 C1 C6 -11.6(3) . . . . ?
C7 N1 C6 C5 30.0(4) . . . . ?
Ca1 N1 C6 C5 -166.5(2) . . . . ?
Ca1 N1 C6 C5 -67.6(3) 2 . . . ?
C7 N1 C6 C1 -156.6(3) . . . . ?
Ca1 N1 C6 C1 6.8(3) . . . . ?
Ca1 N1 C6 C1 105.7(2) 2 . . . ?
C2 C1 C6 C5 -1.5(4) . . . . ?
O1 C1 C6 C5 177.9(3) . . . . ?
C2 C1 C6 N1 -175.5(3) . . . . ?
O1 C1 C6 N1 4.0(4) . . . . ?
C19 O2 C13 C18 -2.3(4) . . . . ?
Ca1 O2 C13 C18 176.2(3) . . . . ?
C19 O2 C13 C14 178.7(3) . . . . ?
Ca1 O2 C13 C14 -2.9(3) . . . . ?
C15 C14 C13 O2 179.1(3) . . . . ?
N3 C14 C13 O2 5.2(4) . . . . ?
C15 C14 C13 C18 0.0(4) . . . . ?
N3 C14 C13 C18 -173.9(3) . . . . ?
N1 C6 C5 C4 174.4(3) . . . . ?
C1 C6 C5 C4 1.2(4) . . . . ?
C7 N2 C10 C11 121.3(3) . . . . ?
C8 N2 C10 C11 -55.4(3) . . . . ?
C7 N2 C8 C9 131.5(3) . . . . ?
C10 N2 C8 C9 -51.7(4) . . . . ?
C13 C14 C15 C16 0.7(4) . . . . ?
N3 C14 C15 C16 173.7(3) . . . . ?
C2 C3 C4 C5 -0.3(5) . . . . ?
C6 C5 C4 C3 -0.4(5) . . . . ?
C14 C15 C16 C17 -0.3(5) . . . . ?
C15 C16 C17 C18 -0.8(6) . . . . ?
O2 C13 C18 C17 179.9(3) . . . . ?
C14 C13 C18 C17 -1.0(5) . . . . ?
C16 C17 C18 C13 1.4(6) . . . . ?
O1 C1 C2 C3 -178.5(3) . . . . ?
C6 C1 C2 C3 0.9(5) . . . . ?
C4 C3 C2 C1 0.0(5) . . . . ?
C6A C1A C2A C3A 0.0 . . . . ?
C7A C1A C2A C3A -175.9(9) . . . . ?
C1A C2A C3A C4A 0.0 . . . . ?
C2A C3A C4A C5A 0.0 . . . . ?
C3A C4A C5A C6A 0.0 . . . . ?
C4A C5A C6A C1A 0.0 . . . . ?
C2A C1A C6A C5A 0.0 . . . . ?
C7A C1A C6A C5A 175.9(9) . . . . ?
C6B C1B C2B C3B 0.0 . . . . ?
C7B C1B C2B C3B 175.8(10) . . . . ?
C1B C2B C3B C4B 0.0 . . . . ?
C2B C3B C4B C5B 0.0 . . . . ?
C3B C4B C5B C6B 0.0 . . . . ?
C4B C5B C6B C1B 0.0 . . . . ?
C2B C1B C6B C5B 0.0 . . . . ?
C7B C1B C6B C5B -176.0(9) . . . . ?

_refine_diff_density_max         0.639
_refine_diff_density_min         -0.319
_refine_diff_density_rms         0.055

