# 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_loqcan
_audit_block_doi                 10.5517/ccdc.csd.cc1zgjkj
_database_code_depnum_ccdc_archive 'CCDC 1831218'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C8DT01130C 2018
loop_
_audit_author_name
_audit_author_address
'Anton Cherkasov'
;IOMC RAS
Russia
;
_audit_update_record             
;
2018-03-20 deposited with the CCDC.	2019-04-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C38 H61 Ca N3 O3 Si2'
_chemical_formula_sum            'C38 H61 Ca N3 O3 Si2'
_chemical_formula_weight         704.15

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                   10.7618(10)
_cell_length_b                   12.4539(13)
_cell_length_c                   15.7229(15)
_cell_angle_alpha                74.996(2)
_cell_angle_beta                 86.375(2)
_cell_angle_gamma                88.424(2)
_cell_volume                     2031.2(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    4708
_cell_measurement_theta_min      2.26
_cell_measurement_theta_max      27.16

_exptl_crystal_description       prism
_exptl_crystal_colour            brown
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.151
_exptl_crystal_F_000             764
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.370
_exptl_crystal_size_mid          0.210
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.250
_shelx_estimated_absorpt_T_min   0.913
_shelx_estimated_absorpt_T_max   0.963
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.892
_exptl_absorpt_correction_T_max  0.958
_exptl_absorpt_process_details   
;
SADABS 2016/2: L. Krause et al., J. Appl. Cryst., 2015, 48, 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   'fine focus sealed tube'
_diffrn_measurement_device_type  'Bruker Smart Apex (CCD)'
_diffrn_measurement_method       'ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            27526
_diffrn_reflns_av_unetI/netI     0.0503
_diffrn_reflns_av_R_equivalents  0.0402
_diffrn_reflns_limit_h_min       -14
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -20
_diffrn_reflns_limit_l_max       20
_diffrn_reflns_theta_min         1.870
_diffrn_reflns_theta_max         27.940
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             9719
_reflns_number_gt                7331
_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\^A    Â
_computing_cell_refinement\^A    Â
_computing_data_reduction        Â
_computing_structure_solution    Â
_computing_structure_refinement  Â
_computing_molecular_graphics    Â
_computing_publication_material  Â
_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)+(0.0640P)²+0.4560P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9719
_refine_ls_number_parameters     436
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0706
_refine_ls_R_factor_gt           0.0488
_refine_ls_wR_factor_ref         0.1271
_refine_ls_wR_factor_gt          0.1130
_refine_ls_goodness_of_fit_ref   1.015
_refine_ls_restrained_S_all      1.015
_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 0.26230(3) 0.33277(3) 0.31459(2) 0.01774(10) Uani 1 1 d . . . . .
Si1 Si 0.10450(5) 0.11720(4) 0.25447(4) 0.02339(13) Uani 1 1 d . . . . .
Si2 Si -0.04078(5) 0.32087(4) 0.25691(4) 0.02185(13) Uani 1 1 d . . . . .
O1 O 0.27746(11) 0.51712(10) 0.26089(9) 0.0205(3) Uani 1 1 d . . . . .
O2 O 0.41149(12) 0.31832(11) 0.19931(9) 0.0239(3) Uani 1 1 d . . . . .
O3 O 0.15434(12) 0.34540(11) 0.44929(9) 0.0235(3) Uani 1 1 d . . . . .
N1 N 0.45272(14) 0.39209(12) 0.37274(10) 0.0188(3) Uani 1 1 d . . . . .
N2 N 0.36671(14) 0.17933(13) 0.43382(10) 0.0202(3) Uani 1 1 d . . . . .
N3 N 0.09424(14) 0.24755(13) 0.26819(10) 0.0211(3) Uani 1 1 d . . . . .
C1 C 0.36649(17) 0.58622(15) 0.22916(12) 0.0181(4) Uani 1 1 d . . . . .
C2 C 0.34341(16) 0.69285(15) 0.16865(12) 0.0169(4) Uani 1 1 d . . . . .
C3 C 0.44244(17) 0.76266(15) 0.13731(12) 0.0194(4) Uani 1 1 d . . . . .
H3A H 0.425482 0.832955 0.098361 0.023 Uiso 1 1 calc R U . . .
C4 C 0.56731(17) 0.73767(15) 0.15870(12) 0.0198(4) Uani 1 1 d . . . . .
C5 C 0.58881(17) 0.63734(15) 0.21706(12) 0.0197(4) Uani 1 1 d . . . . .
H5A H 0.671618 0.617722 0.233162 0.024 Uiso 1 1 calc R U . . .
C6 C 0.49186(17) 0.56163(15) 0.25434(12) 0.0187(4) Uani 1 1 d . . . . .
C7 C 0.52475(17) 0.46997(15) 0.32564(12) 0.0189(4) Uani 1 1 d . . . . .
H7A H 0.609384 0.465605 0.340235 0.023 Uiso 1 1 calc R U . . .
C8 C 0.49762(17) 0.32494(15) 0.45182(12) 0.0190(4) Uani 1 1 d . . . . .
C9 C 0.57592(18) 0.36287(16) 0.50329(13) 0.0226(4) Uani 1 1 d . . . . .
H9A H 0.606971 0.436332 0.483094 0.027 Uiso 1 1 calc R U . . .
C10 C 0.61125(19) 0.29598(17) 0.58491(13) 0.0267(4) Uani 1 1 d . . . . .
H10A H 0.667671 0.323706 0.617969 0.032 Uiso 1 1 calc R U . . .
C11 C 0.56495(19) 0.19152(17) 0.61685(13) 0.0261(4) Uani 1 1 d . . . . .
H11A H 0.588575 0.146923 0.672291 0.031 Uiso 1 1 calc R U . . .
C12 C 0.48196(18) 0.14956(16) 0.56763(12) 0.0214(4) Uani 1 1 d . . . . .
C13 C 0.42772(19) 0.04337(16) 0.59836(13) 0.0254(4) Uani 1 1 d . . . . .
H13A H 0.447029 -0.003213 0.654167 0.030 Uiso 1 1 calc R U . . .
C14 C 0.34792(19) 0.00803(16) 0.54794(13) 0.0258(4) Uani 1 1 d . . . . .
H14A H 0.311398 -0.063364 0.567756 0.031 Uiso 1 1 calc R U . . .
C15 C 0.32042(18) 0.07907(16) 0.46593(13) 0.0242(4) Uani 1 1 d . . . . .
H15A H 0.264755 0.053092 0.431327 0.029 Uiso 1 1 calc R U . . .
C16 C 0.44819(17) 0.21573(15) 0.48402(12) 0.0189(4) Uani 1 1 d . . . . .
C17 C 0.20983(17) 0.72690(15) 0.14302(12) 0.0201(4) Uani 1 1 d . . . . .
C18 C 0.13078(18) 0.73432(16) 0.22645(13) 0.0230(4) Uani 1 1 d . . . . .
H18A H 0.132363 0.662260 0.270243 0.035 Uiso 1 1 calc R U . . .
H18B H 0.044747 0.754160 0.211241 0.035 Uiso 1 1 calc R U . . .
H18C H 0.164923 0.791258 0.250981 0.035 Uiso 1 1 calc R U . . .
C19 C 0.15519(18) 0.64370(16) 0.09912(13) 0.0235(4) Uani 1 1 d . . . . .
H19A H 0.206119 0.642154 0.045523 0.035 Uiso 1 1 calc R U . . .
H19B H 0.069815 0.666296 0.083742 0.035 Uiso 1 1 calc R U . . .
H19C H 0.154699 0.569471 0.140039 0.035 Uiso 1 1 calc R U . . .
C20 C 0.20406(19) 0.84157(16) 0.07741(14) 0.0265(4) Uani 1 1 d . . . . .
H20A H 0.255522 0.840791 0.023869 0.040 Uiso 1 1 calc R U . . .
H20B H 0.235293 0.897669 0.104125 0.040 Uiso 1 1 calc R U . . .
H20C H 0.117660 0.859577 0.062259 0.040 Uiso 1 1 calc R U . . .
C21 C 0.66857(18) 0.82434(16) 0.12124(13) 0.0232(4) Uani 1 1 d . . . . .
C22 C 0.6657(2) 0.86260(18) 0.02069(14) 0.0319(5) Uani 1 1 d . . . . .
H22A H 0.677837 0.798251 -0.004079 0.048 Uiso 1 1 calc R U . . .
H22B H 0.732458 0.916030 -0.002839 0.048 Uiso 1 1 calc R U . . .
H22C H 0.585108 0.898025 0.004618 0.048 Uiso 1 1 calc R U . . .
C23 C 0.7978(2) 0.7785(2) 0.14380(17) 0.0403(6) Uani 1 1 d . . . . .
H23A H 0.802806 0.756327 0.208020 0.060 Uiso 1 1 calc R U . . .
H23B H 0.859635 0.835827 0.117852 0.060 Uiso 1 1 calc R U . . .
H23C H 0.814364 0.713736 0.120120 0.060 Uiso 1 1 calc R U . . .
C24 C 0.6444(2) 0.9255(2) 0.15898(17) 0.0404(6) Uani 1 1 d . . . . .
H24A H 0.648849 0.902621 0.223230 0.061 Uiso 1 1 calc R U . . .
H24B H 0.561453 0.956578 0.144194 0.061 Uiso 1 1 calc R U . . .
H24C H 0.707368 0.982034 0.133601 0.061 Uiso 1 1 calc R U . . .
C25 C 0.27103(19) 0.07535(16) 0.23408(13) 0.0254(4) Uani 1 1 d . . . . .
H25A H 0.274473 -0.002638 0.231965 0.038 Uiso 1 1 calc R U . . .
H25B H 0.320532 0.084565 0.281877 0.038 Uiso 1 1 calc R U . . .
H25C H 0.304723 0.122355 0.177784 0.038 Uiso 1 1 calc R U . . .
C26 C 0.0394(2) 0.00741(18) 0.35323(16) 0.0369(5) Uani 1 1 d . . . . .
H26A H 0.070591 -0.066026 0.349532 0.055 Uiso 1 1 calc R U . . .
H26B H -0.051705 0.008908 0.353769 0.055 Uiso 1 1 calc R U . . .
H26C H 0.065738 0.022526 0.407505 0.055 Uiso 1 1 calc R U . . .
C27 C 0.0213(2) 0.0940(2) 0.15910(17) 0.0394(6) Uani 1 1 d . . . . .
H27A H 0.036725 0.017615 0.154713 0.059 Uiso 1 1 calc R U . . .
H27B H 0.052272 0.146209 0.104363 0.059 Uiso 1 1 calc R U . . .
H27C H -0.068292 0.106014 0.168547 0.059 Uiso 1 1 calc R U . . .
C28 C -0.03632(19) 0.44894(17) 0.29866(15) 0.0290(5) Uani 1 1 d . . . . .
H28A H -0.105281 0.498911 0.275726 0.044 Uiso 1 1 calc R U . . .
H28B H 0.042916 0.486905 0.278771 0.044 Uiso 1 1 calc R U . . .
H28C H -0.044265 0.427818 0.363272 0.044 Uiso 1 1 calc R U . . .
C29 C -0.17655(19) 0.23998(18) 0.32241(15) 0.0314(5) Uani 1 1 d . . . . .
H29A H -0.247845 0.290321 0.323723 0.047 Uiso 1 1 calc R U . . .
H29B H -0.153208 0.205870 0.382798 0.047 Uiso 1 1 calc R U . . .
H29C H -0.199071 0.181762 0.294727 0.047 Uiso 1 1 calc R U . . .
C30 C -0.0873(2) 0.37320(19) 0.14010(15) 0.0348(5) Uani 1 1 d . . . . .
H30A H -0.165961 0.414938 0.139268 0.052 Uiso 1 1 calc R U . . .
H30B H -0.097881 0.310043 0.114904 0.052 Uiso 1 1 calc R U . . .
H30C H -0.022384 0.421924 0.105162 0.052 Uiso 1 1 calc R U . . .
C31 C 0.3953(2) 0.37441(18) 0.10766(13) 0.0294(5) Uani 1 1 d . . . . .
H31A H 0.375748 0.454197 0.101009 0.035 Uiso 1 1 calc R U . . .
H31B H 0.326752 0.340612 0.084792 0.035 Uiso 1 1 calc R U . . .
C32 C 0.5179(2) 0.36035(19) 0.05844(14) 0.0339(5) Uani 1 1 d . . . . .
H32A H 0.572722 0.424761 0.052521 0.041 Uiso 1 1 calc R U . . .
H32B H 0.504468 0.351121 -0.000961 0.041 Uiso 1 1 calc R U . . .
C33 C 0.5727(2) 0.25511(18) 0.11693(14) 0.0300(5) Uani 1 1 d . . . . .
H33A H 0.536656 0.187522 0.106783 0.036 Uiso 1 1 calc R U . . .
H33B H 0.664497 0.252153 0.107655 0.036 Uiso 1 1 calc R U . . .
C34 C 0.53412(18) 0.26874(18) 0.20702(14) 0.0285(5) Uani 1 1 d . . . . .
H34A H 0.532166 0.195773 0.251137 0.034 Uiso 1 1 calc R U . . .
H34B H 0.592609 0.317585 0.225089 0.034 Uiso 1 1 calc R U . . .
C35 C 0.1851(2) 0.42605(18) 0.49495(14) 0.0291(5) Uani 1 1 d . . . . .
H35A H 0.114306 0.477975 0.497094 0.035 Uiso 1 1 calc R U . . .
H35B H 0.258615 0.469321 0.465415 0.035 Uiso 1 1 calc R U . . .
C36 C 0.2131(2) 0.35908(18) 0.58703(14) 0.0312(5) Uani 1 1 d . . . . .
H36A H 0.184179 0.399086 0.631579 0.037 Uiso 1 1 calc R U . . .
H36B H 0.303437 0.343482 0.591566 0.037 Uiso 1 1 calc R U . . .
C37 C 0.1403(2) 0.2511(2) 0.59965(15) 0.0354(5) Uani 1 1 d . . . . .
H37A H 0.196974 0.185624 0.612012 0.043 Uiso 1 1 calc R U . . .
H37B H 0.076205 0.242637 0.648845 0.043 Uiso 1 1 calc R U . . .
C38 C 0.08054(19) 0.26411(18) 0.51241(13) 0.0277(4) Uani 1 1 d . . . . .
H38A H 0.082020 0.192582 0.495873 0.033 Uiso 1 1 calc R U . . .
H38B H -0.006899 0.290131 0.516214 0.033 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 O1 2.2383(13) . ?
Ca1 N3 2.3672(16) . ?
Ca1 O2 2.3834(13) . ?
Ca1 O3 2.3897(13) . ?
Ca1 N1 2.5001(15) . ?
Ca1 N2 2.5926(16) . ?
Ca1 Si2 3.4574(7) . ?
Ca1 Si1 3.5712(7) . ?
Si1 N3 1.6919(17) . ?
Si1 C27 1.882(2) . ?
Si1 C25 1.884(2) . ?
Si1 C26 1.894(2) . ?
Si2 N3 1.6889(17) . ?
Si2 C30 1.878(2) . ?
Si2 C28 1.878(2) . ?
Si2 C29 1.888(2) . ?
O1 C1 1.292(2) . ?
O2 C34 1.440(2) . ?
O2 C31 1.449(2) . ?
O3 C35 1.434(2) . ?
O3 C38 1.437(2) . ?
N1 C7 1.299(2) . ?
N1 C8 1.412(2) . ?
N2 C15 1.318(2) . ?
N2 C16 1.375(2) . ?
C1 C6 1.433(2) . ?
C1 C2 1.445(2) . ?
C2 C3 1.377(2) . ?
C2 C17 1.536(2) . ?
C3 C4 1.413(3) . ?
C3 H3A 0.9500 . ?
C4 C5 1.369(3) . ?
C4 C21 1.534(3) . ?
C5 C6 1.418(2) . ?
C5 H5A 0.9500 . ?
C6 C7 1.432(2) . ?
C7 H7A 0.9500 . ?
C8 C9 1.376(3) . ?
C8 C16 1.428(2) . ?
C9 C10 1.406(3) . ?
C9 H9A 0.9500 . ?
C10 C11 1.363(3) . ?
C10 H10A 0.9500 . ?
C11 C12 1.411(3) . ?
C11 H11A 0.9500 . ?
C12 C13 1.414(3) . ?
C12 C16 1.422(3) . ?
C13 C14 1.359(3) . ?
C13 H13A 0.9500 . ?
C14 C15 1.406(3) . ?
C14 H14A 0.9500 . ?
C15 H15A 0.9500 . ?
C17 C20 1.532(3) . ?
C17 C19 1.533(3) . ?
C17 C18 1.540(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C23 1.516(3) . ?
C21 C22 1.530(3) . ?
C21 C24 1.536(3) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 C32 1.516(3) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C33 1.521(3) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C33 C34 1.501(3) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.516(3) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 C37 1.536(3) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C37 C38 1.521(3) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Ca1 N3 116.30(5) . . ?
O1 Ca1 O2 86.37(5) . . ?
N3 Ca1 O2 97.77(5) . . ?
O1 Ca1 O3 94.09(5) . . ?
N3 Ca1 O3 93.90(5) . . ?
O2 Ca1 O3 166.75(5) . . ?
O1 Ca1 N1 72.61(5) . . ?
N3 Ca1 N1 170.90(5) . . ?
O2 Ca1 N1 80.43(5) . . ?
O3 Ca1 N1 87.06(5) . . ?
O1 Ca1 N2 136.84(5) . . ?
N3 Ca1 N2 106.37(5) . . ?
O2 Ca1 N2 94.35(5) . . ?
O3 Ca1 N2 76.26(5) . . ?
N1 Ca1 N2 65.05(5) . . ?
O1 Ca1 Si2 94.85(3) . . ?
N3 Ca1 Si2 26.06(4) . . ?
O2 Ca1 Si2 112.57(4) . . ?
O3 Ca1 Si2 80.61(3) . . ?
N1 Ca1 Si2 161.81(4) . . ?
N2 Ca1 Si2 123.82(4) . . ?
O1 Ca1 Si1 135.04(4) . . ?
N3 Ca1 Si1 23.59(4) . . ?
O2 Ca1 Si1 84.86(4) . . ?
O3 Ca1 Si1 103.84(3) . . ?
N1 Ca1 Si1 147.74(4) . . ?
N2 Ca1 Si1 87.82(4) . . ?
Si2 Ca1 Si1 49.607(14) . . ?
N3 Si1 C27 115.71(10) . . ?
N3 Si1 C25 111.51(8) . . ?
C27 Si1 C25 104.69(10) . . ?
N3 Si1 C26 113.52(10) . . ?
C27 Si1 C26 104.20(11) . . ?
C25 Si1 C26 106.34(10) . . ?
N3 Si1 Ca1 34.05(5) . . ?
C27 Si1 Ca1 139.64(8) . . ?
C25 Si1 Ca1 79.97(6) . . ?
C26 Si1 Ca1 112.96(8) . . ?
N3 Si2 C30 114.59(10) . . ?
N3 Si2 C28 112.79(9) . . ?
C30 Si2 C28 104.54(10) . . ?
N3 Si2 C29 112.80(9) . . ?
C30 Si2 C29 107.04(10) . . ?
C28 Si2 C29 104.20(10) . . ?
N3 Si2 Ca1 38.00(5) . . ?
C30 Si2 Ca1 122.31(8) . . ?
C28 Si2 Ca1 75.10(6) . . ?
C29 Si2 Ca1 129.43(7) . . ?
C1 O1 Ca1 135.88(11) . . ?
C34 O2 C31 108.92(14) . . ?
C34 O2 Ca1 128.17(11) . . ?
C31 O2 Ca1 122.43(11) . . ?
C35 O3 C38 105.29(15) . . ?
C35 O3 Ca1 122.39(12) . . ?
C38 O3 Ca1 129.85(11) . . ?
C7 N1 C8 117.66(15) . . ?
C7 N1 Ca1 122.30(12) . . ?
C8 N1 Ca1 118.80(11) . . ?
C15 N2 C16 117.36(16) . . ?
C15 N2 Ca1 123.40(13) . . ?
C16 N2 Ca1 115.87(11) . . ?
Si2 N3 Si1 121.54(9) . . ?
Si2 N3 Ca1 115.94(8) . . ?
Si1 N3 Ca1 122.36(8) . . ?
O1 C1 C6 121.41(16) . . ?
O1 C1 C2 121.48(16) . . ?
C6 C1 C2 117.09(16) . . ?
C3 C2 C1 118.56(16) . . ?
C3 C2 C17 121.76(16) . . ?
C1 C2 C17 119.65(15) . . ?
C2 C3 C4 124.97(17) . . ?
C2 C3 H3A 117.5 . . ?
C4 C3 H3A 117.5 . . ?
C5 C4 C3 116.41(16) . . ?
C5 C4 C21 123.72(17) . . ?
C3 C4 C21 119.75(16) . . ?
C4 C5 C6 122.35(17) . . ?
C4 C5 H5A 118.8 . . ?
C6 C5 H5A 118.8 . . ?
C5 C6 C7 115.68(16) . . ?
C5 C6 C1 120.53(16) . . ?
C7 C6 C1 123.22(16) . . ?
N1 C7 C6 127.77(17) . . ?
N1 C7 H7A 116.1 . . ?
C6 C7 H7A 116.1 . . ?
C9 C8 N1 123.51(17) . . ?
C9 C8 C16 118.67(17) . . ?
N1 C8 C16 117.48(16) . . ?
C8 C9 C10 121.86(18) . . ?
C8 C9 H9A 119.1 . . ?
C10 C9 H9A 119.1 . . ?
C11 C10 C9 120.33(19) . . ?
C11 C10 H10A 119.8 . . ?
C9 C10 H10A 119.8 . . ?
C10 C11 C12 120.06(18) . . ?
C10 C11 H11A 120.0 . . ?
C12 C11 H11A 120.0 . . ?
C11 C12 C13 122.77(18) . . ?
C11 C12 C16 119.92(18) . . ?
C13 C12 C16 117.30(18) . . ?
C14 C13 C12 119.90(18) . . ?
C14 C13 H13A 120.0 . . ?
C12 C13 H13A 120.0 . . ?
C13 C14 C15 118.78(18) . . ?
C13 C14 H14A 120.6 . . ?
C15 C14 H14A 120.6 . . ?
N2 C15 C14 124.38(19) . . ?
N2 C15 H15A 117.8 . . ?
C14 C15 H15A 117.8 . . ?
N2 C16 C12 122.26(17) . . ?
N2 C16 C8 118.59(16) . . ?
C12 C16 C8 119.12(17) . . ?
C20 C17 C19 107.07(16) . . ?
C20 C17 C2 112.13(15) . . ?
C19 C17 C2 110.58(15) . . ?
C20 C17 C18 107.04(15) . . ?
C19 C17 C18 111.32(15) . . ?
C2 C17 C18 108.66(15) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C23 C21 C22 108.04(18) . . ?
C23 C21 C4 112.04(16) . . ?
C22 C21 C4 110.01(16) . . ?
C23 C21 C24 108.64(19) . . ?
C22 C21 C24 108.65(18) . . ?
C4 C21 C24 109.37(16) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
Si1 C25 H25A 109.5 . . ?
Si1 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
Si1 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
Si1 C26 H26A 109.5 . . ?
Si1 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
Si1 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
Si1 C27 H27A 109.5 . . ?
Si1 C27 H27B 109.5 . . ?
H27A C27 H27B 109.5 . . ?
Si1 C27 H27C 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
Si2 C28 H28A 109.5 . . ?
Si2 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
Si2 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
Si2 C29 H29A 109.5 . . ?
Si2 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
Si2 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
Si2 C30 H30A 109.5 . . ?
Si2 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
Si2 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
O2 C31 C32 105.94(17) . . ?
O2 C31 H31A 110.5 . . ?
C32 C31 H31A 110.5 . . ?
O2 C31 H31B 110.5 . . ?
C32 C31 H31B 110.5 . . ?
H31A C31 H31B 108.7 . . ?
C31 C32 C33 102.89(17) . . ?
C31 C32 H32A 111.2 . . ?
C33 C32 H32A 111.2 . . ?
C31 C32 H32B 111.2 . . ?
C33 C32 H32B 111.2 . . ?
H32A C32 H32B 109.1 . . ?
C34 C33 C32 101.14(17) . . ?
C34 C33 H33A 111.5 . . ?
C32 C33 H33A 111.5 . . ?
C34 C33 H33B 111.5 . . ?
C32 C33 H33B 111.5 . . ?
H33A C33 H33B 109.4 . . ?
O2 C34 C33 105.41(16) . . ?
O2 C34 H34A 110.7 . . ?
C33 C34 H34A 110.7 . . ?
O2 C34 H34B 110.7 . . ?
C33 C34 H34B 110.7 . . ?
H34A C34 H34B 108.8 . . ?
O3 C35 C36 105.13(17) . . ?
O3 C35 H35A 110.7 . . ?
C36 C35 H35A 110.7 . . ?
O3 C35 H35B 110.7 . . ?
C36 C35 H35B 110.7 . . ?
H35A C35 H35B 108.8 . . ?
C35 C36 C37 104.04(17) . . ?
C35 C36 H36A 110.9 . . ?
C37 C36 H36A 110.9 . . ?
C35 C36 H36B 110.9 . . ?
C37 C36 H36B 110.9 . . ?
H36A C36 H36B 109.0 . . ?
C38 C37 C36 104.37(18) . . ?
C38 C37 H37A 110.9 . . ?
C36 C37 H37A 110.9 . . ?
C38 C37 H37B 110.9 . . ?
C36 C37 H37B 110.9 . . ?
H37A C37 H37B 108.9 . . ?
O3 C38 C37 105.11(16) . . ?
O3 C38 H38A 110.7 . . ?
C37 C38 H38A 110.7 . . ?
O3 C38 H38B 110.7 . . ?
C37 C38 H38B 110.7 . . ?
H38A C38 H38B 108.8 . . ?

_refine_diff_density_max         0.475
_refine_diff_density_min         -0.226
_refine_diff_density_rms         0.068

####################################################################### 
# 
# 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_caimpho
_audit_block_doi                 10.5517/ccdc.csd.cc1zgjlk
_database_code_depnum_ccdc_archive 'CCDC 1831219'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C8DT01130C 2018
loop_
_audit_author_name
_audit_author_address
'Anton Cherkasov'
;IOMC RAS
Russia
;
_audit_update_record             
;
2018-03-20 deposited with the CCDC.	2019-04-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C48 H54 Ca N4 O2, C7 H8'
_chemical_formula_sum            'C55 H62 Ca N4 O2'
_chemical_formula_weight         851.16

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

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/c'
_space_group_name_Hall           '-P 2ybc'

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

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

_cell_length_a                   19.4603(12)
_cell_length_b                   14.0786(9)
_cell_length_c                   17.4538(11)
_cell_angle_alpha                90
_cell_angle_beta                 98.2580(10)
_cell_angle_gamma                90
_cell_volume                     4732.3(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    8137
_cell_measurement_theta_min      2.44
_cell_measurement_theta_max      26.28

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.195
_exptl_crystal_F_000             1824
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.140
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.060
_exptl_absorpt_coefficient_mu    0.178
_shelx_estimated_absorpt_T_min   0.976
_shelx_estimated_absorpt_T_max   0.989
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.735
_exptl_absorpt_correction_T_max  0.959
_exptl_absorpt_process_details   
;
SADABS 2016/2: L. Krause et al., J. Appl. Cryst., 2015, 48, 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source\^A                \^A
_diffrn_measurement_device_type  Â
_diffrn_measurement_method\^A    \^A
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            47901
_diffrn_reflns_av_unetI/netI     0.0581
_diffrn_reflns_av_R_equivalents  0.0924
_diffrn_reflns_limit_h_min       -24
_diffrn_reflns_limit_h_max       24
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.227
_diffrn_reflns_theta_max         26.415
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.997
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.997
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.997
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             9686
_reflns_number_gt                6751
_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\^A    Â
_computing_cell_refinement\^A    Â
_computing_data_reduction        Â
_computing_structure_solution    Â
_computing_structure_refinement  Â
_computing_molecular_graphics    Â
_computing_publication_material  Â
_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)+(0.0460P)²+3.4100P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         9686
_refine_ls_number_parameters     613
_refine_ls_number_restraints     109
_refine_ls_R_factor_all          0.0896
_refine_ls_R_factor_gt           0.0532
_refine_ls_wR_factor_ref         0.1242
_refine_ls_wR_factor_gt          0.1100
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.019
_refine_ls_shift/su_max          0.002
_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 0.68683(2) 0.31567(3) 0.33074(3) 0.01683(11) Uani 1 1 d . . . . .
O1 O 0.58830(7) 0.23591(11) 0.31365(9) 0.0218(4) Uani 1 1 d . . . . .
O2 O 0.77864(7) 0.22504(11) 0.35034(9) 0.0207(3) Uani 1 1 d . . . . .
N1 N 0.75288(9) 0.43499(13) 0.26157(11) 0.0214(4) Uani 1 1 d . . . . .
N2 N 0.64145(9) 0.33570(12) 0.19304(11) 0.0171(4) Uani 1 1 d . . . . .
N3 N 0.63366(9) 0.44952(13) 0.39250(11) 0.0213(4) Uani 1 1 d . . . . .
N4 N 0.73465(9) 0.33900(13) 0.46901(11) 0.0189(4) Uani 1 1 d . . . . .
C1 C 0.80519(12) 0.48630(18) 0.29577(15) 0.0287(6) Uani 1 1 d . . . . .
H1A H 0.810892 0.492023 0.350547 0.034 Uiso 1 1 calc R U . . .
C2 C 0.85304(13) 0.53304(19) 0.25547(16) 0.0335(6) Uani 1 1 d . . . . .
H2A H 0.889176 0.570652 0.282529 0.040 Uiso 1 1 calc R U . . .
C3 C 0.84678(12) 0.52357(19) 0.17762(16) 0.0313(6) Uani 1 1 d . . . . .
H3A H 0.879116 0.553927 0.149779 0.038 Uiso 1 1 calc R U . . .
C4 C 0.79235(11) 0.46874(17) 0.13766(15) 0.0244(5) Uani 1 1 d . . . . .
C5 C 0.78305(12) 0.45373(18) 0.05693(15) 0.0286(6) Uani 1 1 d . . . . .
H5A H 0.814574 0.481155 0.026430 0.034 Uiso 1 1 calc R U . . .
C6 C 0.72919(12) 0.40019(18) 0.02266(15) 0.0271(6) Uani 1 1 d . . . . .
H6A H 0.723733 0.389855 -0.031663 0.033 Uiso 1 1 calc R U . . .
C7 C 0.68148(11) 0.35994(16) 0.06637(14) 0.0224(5) Uani 1 1 d . . . . .
H7A H 0.644234 0.322704 0.041122 0.027 Uiso 1 1 calc R U . . .
C8 C 0.68765(11) 0.37341(15) 0.14515(13) 0.0182(5) Uani 1 1 d . . . . .
C9 C 0.74511(11) 0.42664(15) 0.18265(13) 0.0188(5) Uani 1 1 d . . . . .
C10 C 0.57616(11) 0.33226(15) 0.16478(13) 0.0178(5) Uani 1 1 d . . . . .
H10A H 0.563998 0.359053 0.114709 0.021 Uiso 1 1 calc R U . . .
C11 C 0.51976(11) 0.29304(15) 0.19957(13) 0.0172(5) Uani 1 1 d . . . . .
C12 C 0.52848(11) 0.24299(15) 0.27116(13) 0.0173(5) Uani 1 1 d . . . . .
C13 C 0.46725(11) 0.20036(15) 0.29451(13) 0.0177(5) Uani 1 1 d . . . . .
C14 C 0.40388(11) 0.21783(16) 0.25050(13) 0.0199(5) Uani 1 1 d . . . . .
H14A H 0.363820 0.191784 0.267918 0.024 Uiso 1 1 calc R U . . .
C15 C 0.39404(11) 0.27143(16) 0.18160(13) 0.0189(5) Uani 1 1 d . . . . .
C16 C 0.45281(11) 0.30631(15) 0.15721(13) 0.0187(5) Uani 1 1 d . . . . .
H16A H 0.448520 0.340797 0.109977 0.022 Uiso 1 1 calc R U . . .
C17 C 0.47367(12) 0.13955(17) 0.36784(14) 0.0231(5) Uani 1 1 d . . . . .
C18 C 0.52721(13) 0.06025(18) 0.36492(16) 0.0305(6) Uani 1 1 d . . . . .
H18A H 0.572236 0.088226 0.358904 0.046 Uiso 1 1 calc R U . . .
H18B H 0.511931 0.018341 0.320932 0.046 Uiso 1 1 calc R U . . .
H18C H 0.531688 0.023487 0.413060 0.046 Uiso 1 1 calc R U . . .
C19 C 0.49546(14) 0.2029(2) 0.43830(15) 0.0352(6) Uani 1 1 d . . . . .
H19A H 0.538825 0.235692 0.432383 0.053 Uiso 1 1 calc R U . . .
H19B H 0.502500 0.163827 0.485219 0.053 Uiso 1 1 calc R U . . .
H19C H 0.459025 0.249932 0.442452 0.053 Uiso 1 1 calc R U . . .
C20 C 0.40457(12) 0.09218(19) 0.37884(15) 0.0293(6) Uani 1 1 d . . . . .
H20A H 0.388660 0.051852 0.334025 0.044 Uiso 1 1 calc R U . . .
H20B H 0.369715 0.141249 0.383624 0.044 Uiso 1 1 calc R U . . .
H20C H 0.411280 0.053261 0.425867 0.044 Uiso 1 1 calc R U . . .
C21 C 0.32076(11) 0.28957(17) 0.13908(14) 0.0239(5) Uani 1 1 d . . . . .
C22 C 0.32227(13) 0.3293(3) 0.05819(18) 0.0525(9) Uani 1 1 d . . . . .
H22A H 0.345719 0.391034 0.062021 0.079 Uiso 1 1 calc R U . . .
H22B H 0.274639 0.336970 0.031820 0.079 Uiso 1 1 calc R U . . .
H22C H 0.347432 0.285304 0.028679 0.079 Uiso 1 1 calc R U . . .
C23 C 0.27949(13) 0.1979(2) 0.1298(2) 0.0492(8) Uani 1 1 d . . . . .
H23A H 0.273049 0.173662 0.180879 0.074 Uiso 1 1 calc R U . . .
H23B H 0.304702 0.150771 0.103206 0.074 Uiso 1 1 calc R U . . .
H23C H 0.234057 0.209945 0.099140 0.074 Uiso 1 1 calc R U . . .
C24 C 0.28516(16) 0.3609(3) 0.1851(2) 0.0666(12) Uani 1 1 d . . . . .
H24A H 0.284091 0.336441 0.237433 0.100 Uiso 1 1 calc R U . . .
H24B H 0.237581 0.371517 0.159466 0.100 Uiso 1 1 calc R U . . .
H24C H 0.310788 0.421072 0.188051 0.100 Uiso 1 1 calc R U . . .
C25 C 0.58609(12) 0.50471(17) 0.35375(16) 0.0277(6) Uani 1 1 d . . . . .
H25A H 0.579277 0.500870 0.298838 0.033 Uiso 1 1 calc R U . . .
C26 C 0.54515(12) 0.56839(17) 0.38853(17) 0.0315(6) Uani 1 1 d . . . . .
H26A H 0.511926 0.607322 0.358055 0.038 Uiso 1 1 calc R U . . .
C27 C 0.55393(12) 0.57333(17) 0.46672(17) 0.0315(6) Uani 1 1 d . . . . .
H27A H 0.526254 0.615890 0.491469 0.038 Uiso 1 1 calc R U . . .
C28 C 0.60377(11) 0.51595(17) 0.51209(15) 0.0262(6) Uani 1 1 d . . . . .
C29 C 0.61386(12) 0.51482(19) 0.59346(16) 0.0333(6) Uani 1 1 d . . . . .
H29A H 0.588677 0.557482 0.621153 0.040 Uiso 1 1 calc R U . . .
C30 C 0.65959(12) 0.4528(2) 0.63256(16) 0.0340(6) Uani 1 1 d . . . . .
H30A H 0.664602 0.450706 0.687483 0.041 Uiso 1 1 calc R U . . .
C31 C 0.69974(12) 0.39140(19) 0.59300(14) 0.0276(6) Uani 1 1 d . . . . .
H31A H 0.730857 0.347894 0.621485 0.033 Uiso 1 1 calc R U . . .
C32 C 0.69431(11) 0.39389(16) 0.51378(14) 0.0209(5) Uani 1 1 d . . . . .
C33 C 0.64298(11) 0.45413(16) 0.47134(14) 0.0216(5) Uani 1 1 d . . . . .
C34 C 0.79791(11) 0.31916(16) 0.50023(13) 0.0198(5) Uani 1 1 d . . . . .
H34A H 0.811839 0.344033 0.550666 0.024 Uiso 1 1 calc R U . . .
C35 C 0.84923(11) 0.26467(16) 0.46832(13) 0.0182(5) Uani 1 1 d . . . . .
C36 C 0.83856(10) 0.22208(15) 0.39354(13) 0.0176(5) Uani 1 1 d . . . . .
C37 C 0.89718(11) 0.17730(15) 0.36726(13) 0.0174(5) Uani 1 1 d . . . . .
C38 C 0.95833(11) 0.16924(15) 0.41808(13) 0.0182(5) Uani 1 1 d . . . . .
H38A H 0.996190 0.137532 0.400418 0.022 Uiso 1 1 calc R U . . .
C39 C 0.96818(10) 0.20465(15) 0.49381(12) 0.0169(5) Uani 1 1 d . . . . .
C40 C 0.91331(11) 0.25401(16) 0.51655(13) 0.0192(5) Uani 1 1 d . . . . .
H40A H 0.918938 0.281875 0.566629 0.023 Uiso 1 1 calc R U . . .
C41 C 0.89059(11) 0.14177(16) 0.28349(13) 0.0201(5) Uani 1 1 d . . . . .
C42 C 0.86883(13) 0.22487(18) 0.22835(14) 0.0273(5) Uani 1 1 d . . . . .
H42A H 0.823811 0.249516 0.238162 0.041 Uiso 1 1 calc R U . . .
H42B H 0.865048 0.202751 0.174668 0.041 Uiso 1 1 calc R U . . .
H42C H 0.903738 0.275369 0.237019 0.041 Uiso 1 1 calc R U . . .
C43 C 0.95939(11) 0.10401(18) 0.26280(14) 0.0249(5) Uani 1 1 d . . . . .
H43A H 0.973992 0.048505 0.294946 0.037 Uiso 1 1 calc R U . . .
H43B H 0.994931 0.153626 0.272157 0.037 Uiso 1 1 calc R U . . .
H43C H 0.953285 0.085742 0.208067 0.037 Uiso 1 1 calc R U . . .
C44 C 0.83700(12) 0.06124(17) 0.27008(14) 0.0260(5) Uani 1 1 d . . . . .
H44A H 0.851808 0.008366 0.305107 0.039 Uiso 1 1 calc R U . . .
H44B H 0.833247 0.039383 0.216335 0.039 Uiso 1 1 calc R U . . .
H44C H 0.791730 0.084591 0.280246 0.039 Uiso 1 1 calc R U . . .
C45 C 1.03406(11) 0.18708(17) 0.55162(13) 0.0204(5) Uani 1 1 d . . . . .
C46 C 1.09237(12) 0.1440(2) 0.51286(15) 0.0354(7) Uani 1 1 d . . . . .
H46A H 1.077478 0.082270 0.490412 0.053 Uiso 1 1 calc R U . . .
H46B H 1.133747 0.135523 0.551452 0.053 Uiso 1 1 calc R U . . .
H46C H 1.103300 0.186590 0.471866 0.053 Uiso 1 1 calc R U . . .
C47 C 1.06071(12) 0.27956(18) 0.59132(15) 0.0299(6) Uani 1 1 d . . . . .
H47A H 1.024550 0.307071 0.618216 0.045 Uiso 1 1 calc R U . . .
H47B H 1.072525 0.324509 0.552366 0.045 Uiso 1 1 calc R U . . .
H47C H 1.102112 0.266339 0.628796 0.045 Uiso 1 1 calc R U . . .
C48 C 1.01648(13) 0.11809(18) 0.61374(15) 0.0306(6) Uani 1 1 d . . . . .
H48A H 0.978754 0.144482 0.638786 0.046 Uiso 1 1 calc R U . . .
H48B H 1.057575 0.108511 0.652523 0.046 Uiso 1 1 calc R U . . .
H48C H 1.001857 0.057088 0.589685 0.046 Uiso 1 1 calc R U . . .
C1S C 0.9259(6) 0.5908(10) 0.6052(9) 0.053(4) Uani 0.39(2) 1 d DG . P A 1
C2S C 0.8662(9) 0.5638(8) 0.5566(7) 0.039(3) Uani 0.39(2) 1 d DG . P A 1
H2SA H 0.868843 0.517746 0.517353 0.046 Uiso 0.39(2) 1 calc R U P A 1
C3S C 0.8027(6) 0.6043(10) 0.5654(7) 0.052(4) Uani 0.39(2) 1 d G U P A 1
H3SA H 0.761839 0.585836 0.532117 0.063 Uiso 0.39(2) 1 calc R U P A 1
C4S C 0.7988(5) 0.6717(10) 0.6228(9) 0.038(3) Uani 0.39(2) 1 d G . P A 1
H4SA H 0.755370 0.699342 0.628757 0.045 Uiso 0.39(2) 1 calc R U P A 1
C5S C 0.8585(8) 0.6987(9) 0.6714(7) 0.062(4) Uani 0.39(2) 1 d G . P A 1
H5SA H 0.855905 0.744759 0.710634 0.074 Uiso 0.39(2) 1 calc R U P A 1
C6S C 0.9221(5) 0.6582(11) 0.6626(9) 0.044(3) Uani 0.39(2) 1 d DG . P A 1
H6SA H 0.962909 0.676669 0.695872 0.052 Uiso 0.39(2) 1 calc R U P A 1
C7S C 0.9930(9) 0.5542(14) 0.5918(14) 0.075(6) Uani 0.39(2) 1 d D . P A 1
H7SA H 1.018596 0.531002 0.640628 0.113 Uiso 0.39(2) 1 calc R U P A 1
H7SB H 1.019537 0.604967 0.571163 0.113 Uiso 0.39(2) 1 calc R U P A 1
H7SC H 0.986068 0.501892 0.554378 0.113 Uiso 0.39(2) 1 calc R U P A 1
C1* C 0.9333(3) 0.6024(6) 0.6164(5) 0.048(2) Uani 0.61(2) 1 d DG . P A 2
C2* C 0.8866(5) 0.5561(6) 0.5610(5) 0.070(3) Uani 0.61(2) 1 d DG U P A 2
H2*A H 0.902722 0.509079 0.528822 0.084 Uiso 0.61(2) 1 calc R U P A 2
C3* C 0.8164(4) 0.5786(9) 0.5527(5) 0.065(3) Uani 0.61(2) 1 d G . P A 2
H3*A H 0.784509 0.547018 0.514806 0.078 Uiso 0.61(2) 1 calc R U P A 2
C4* C 0.7928(4) 0.6474(8) 0.5998(8) 0.069(3) Uani 0.61(2) 1 d G . P A 2
H4*A H 0.744855 0.662851 0.594071 0.083 Uiso 0.61(2) 1 calc R U P A 2
C5* C 0.8395(6) 0.6937(6) 0.6552(7) 0.066(3) Uani 0.61(2) 1 d G . P A 2
H5*A H 0.823414 0.740748 0.687351 0.079 Uiso 0.61(2) 1 calc R U P A 2
C6* C 0.9097(5) 0.6712(7) 0.6635(5) 0.053(2) Uani 0.61(2) 1 d DG . P A 2
H6*A H 0.941628 0.702811 0.701368 0.063 Uiso 0.61(2) 1 calc R U P A 2
C7* C 1.0065(4) 0.5785(8) 0.6239(8) 0.067(3) Uani 0.61(2) 1 d D . P A 2
H7*A H 1.026227 0.577645 0.678791 0.101 Uiso 0.61(2) 1 calc R U P A 2
H7*B H 1.030723 0.626036 0.596693 0.101 Uiso 0.61(2) 1 calc R U P A 2
H7*C H 1.011856 0.515732 0.601246 0.101 Uiso 0.61(2) 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 O2 2.1822(15) . ?
Ca1 O1 2.2050(15) . ?
Ca1 N2 2.4547(19) . ?
Ca1 N3 2.4706(19) . ?
Ca1 N4 2.480(2) . ?
Ca1 N1 2.5253(19) . ?
O1 C12 1.291(2) . ?
O2 C36 1.295(2) . ?
N1 C1 1.319(3) . ?
N1 C9 1.369(3) . ?
N2 C10 1.296(3) . ?
N2 C8 1.416(3) . ?
N3 C25 1.318(3) . ?
N3 C33 1.363(3) . ?
N4 C34 1.303(3) . ?
N4 C32 1.414(3) . ?
C1 C2 1.408(3) . ?
C1 H1A 0.9500 . ?
C2 C3 1.353(4) . ?
C2 H2A 0.9500 . ?
C3 C4 1.411(3) . ?
C3 H3A 0.9500 . ?
C4 C5 1.410(4) . ?
C4 C9 1.422(3) . ?
C5 C6 1.358(3) . ?
C5 H5A 0.9500 . ?
C6 C7 1.403(3) . ?
C6 H6A 0.9500 . ?
C7 C8 1.376(3) . ?
C7 H7A 0.9500 . ?
C8 C9 1.425(3) . ?
C10 C11 1.439(3) . ?
C10 H10A 0.9500 . ?
C11 C16 1.415(3) . ?
C11 C12 1.423(3) . ?
C12 C13 1.444(3) . ?
C13 C14 1.378(3) . ?
C13 C17 1.530(3) . ?
C14 C15 1.409(3) . ?
C14 H14A 0.9500 . ?
C15 C16 1.368(3) . ?
C15 C21 1.531(3) . ?
C16 H16A 0.9500 . ?
C17 C19 1.529(3) . ?
C17 C18 1.533(3) . ?
C17 C20 1.538(3) . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 C24 1.515(4) . ?
C21 C23 1.517(4) . ?
C21 C22 1.522(4) . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 C26 1.395(3) . ?
C25 H25A 0.9500 . ?
C26 C27 1.353(4) . ?
C26 H26A 0.9500 . ?
C27 C28 1.414(3) . ?
C27 H27A 0.9500 . ?
C28 C29 1.406(4) . ?
C28 C33 1.415(3) . ?
C29 C30 1.359(4) . ?
C29 H29A 0.9500 . ?
C30 C31 1.410(3) . ?
C30 H30A 0.9500 . ?
C31 C32 1.372(3) . ?
C31 H31A 0.9500 . ?
C32 C33 1.433(3) . ?
C34 C35 1.434(3) . ?
C34 H34A 0.9500 . ?
C35 C40 1.409(3) . ?
C35 C36 1.424(3) . ?
C36 C37 1.435(3) . ?
C37 C38 1.383(3) . ?
C37 C41 1.533(3) . ?
C38 C39 1.400(3) . ?
C38 H38A 0.9500 . ?
C39 C40 1.379(3) . ?
C39 C45 1.533(3) . ?
C40 H40A 0.9500 . ?
C41 C43 1.531(3) . ?
C41 C42 1.535(3) . ?
C41 C44 1.536(3) . ?
C42 H42A 0.9800 . ?
C42 H42B 0.9800 . ?
C42 H42C 0.9800 . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 C46 1.528(3) . ?
C45 C47 1.530(3) . ?
C45 C48 1.531(3) . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C1S C2S 1.3900 . ?
C1S C6S 1.3900 . ?
C1S C7S 1.453(6) . ?
C2S C3S 1.3900 . ?
C2S H2SA 0.9500 . ?
C3S C4S 1.3900 . ?
C3S H3SA 0.9500 . ?
C4S C5S 1.3900 . ?
C4S H4SA 0.9500 . ?
C5S C6S 1.3900 . ?
C5S H5SA 0.9500 . ?
C6S H6SA 0.9500 . ?
C7S H7SA 0.9800 . ?
C7S H7SB 0.9800 . ?
C7S H7SC 0.9800 . ?
C1* C2* 1.3900 . ?
C1* C6* 1.3900 . ?
C1* C7* 1.450(6) . ?
C2* C3* 1.3900 . ?
C2* H2*A 0.9500 . ?
C3* C4* 1.3900 . ?
C3* H3*A 0.9500 . ?
C4* C5* 1.3900 . ?
C4* H4*A 0.9500 . ?
C5* C6* 1.3900 . ?
C5* H5*A 0.9500 . ?
C6* H6*A 0.9500 . ?
C7* H7*A 0.9800 . ?
C7* H7*B 0.9800 . ?
C7* H7*C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Ca1 O1 113.57(6) . . ?
O2 Ca1 N2 113.08(6) . . ?
O1 Ca1 N2 75.08(6) . . ?
O2 Ca1 N3 139.67(6) . . ?
O1 Ca1 N3 92.12(6) . . ?
N2 Ca1 N3 103.02(6) . . ?
O2 Ca1 N4 74.96(6) . . ?
O1 Ca1 N4 113.36(6) . . ?
N2 Ca1 N4 165.76(6) . . ?
N3 Ca1 N4 66.21(6) . . ?
O2 Ca1 N1 90.14(6) . . ?
O1 Ca1 N1 140.04(6) . . ?
N2 Ca1 N1 65.90(6) . . ?
N3 Ca1 N1 88.57(6) . . ?
N4 Ca1 N1 103.38(6) . . ?
C12 O1 Ca1 137.15(14) . . ?
C36 O2 Ca1 139.34(14) . . ?
C1 N1 C9 118.0(2) . . ?
C1 N1 Ca1 124.10(17) . . ?
C9 N1 Ca1 115.70(13) . . ?
C10 N2 C8 117.40(19) . . ?
C10 N2 Ca1 124.30(15) . . ?
C8 N2 Ca1 116.84(13) . . ?
C25 N3 C33 118.1(2) . . ?
C25 N3 Ca1 122.20(17) . . ?
C33 N3 Ca1 118.25(14) . . ?
C34 N4 C32 116.88(19) . . ?
C34 N4 Ca1 125.34(15) . . ?
C32 N4 Ca1 116.70(14) . . ?
N1 C1 C2 123.5(2) . . ?
N1 C1 H1A 118.2 . . ?
C2 C1 H1A 118.2 . . ?
C3 C2 C1 119.0(2) . . ?
C3 C2 H2A 120.5 . . ?
C1 C2 H2A 120.5 . . ?
C2 C3 C4 120.2(2) . . ?
C2 C3 H3A 119.9 . . ?
C4 C3 H3A 119.9 . . ?
C5 C4 C3 123.7(2) . . ?
C5 C4 C9 119.3(2) . . ?
C3 C4 C9 117.0(2) . . ?
C6 C5 C4 120.2(2) . . ?
C6 C5 H5A 119.9 . . ?
C4 C5 H5A 119.9 . . ?
C5 C6 C7 120.9(2) . . ?
C5 C6 H6A 119.5 . . ?
C7 C6 H6A 119.5 . . ?
C8 C7 C6 121.2(2) . . ?
C8 C7 H7A 119.4 . . ?
C6 C7 H7A 119.4 . . ?
C7 C8 N2 124.5(2) . . ?
C7 C8 C9 118.8(2) . . ?
N2 C8 C9 116.7(2) . . ?
N1 C9 C4 122.2(2) . . ?
N1 C9 C8 118.25(19) . . ?
C4 C9 C8 119.5(2) . . ?
N2 C10 C11 128.3(2) . . ?
N2 C10 H10A 115.9 . . ?
C11 C10 H10A 115.9 . . ?
C16 C11 C12 120.58(19) . . ?
C16 C11 C10 115.5(2) . . ?
C12 C11 C10 123.96(19) . . ?
O1 C12 C11 121.76(19) . . ?
O1 C12 C13 121.2(2) . . ?
C11 C12 C13 117.03(19) . . ?
C14 C13 C12 118.5(2) . . ?
C14 C13 C17 121.67(19) . . ?
C12 C13 C17 119.81(19) . . ?
C13 C14 C15 124.9(2) . . ?
C13 C14 H14A 117.6 . . ?
C15 C14 H14A 117.6 . . ?
C16 C15 C14 116.1(2) . . ?
C16 C15 C21 123.5(2) . . ?
C14 C15 C21 120.38(19) . . ?
C15 C16 C11 122.6(2) . . ?
C15 C16 H16A 118.7 . . ?
C11 C16 H16A 118.7 . . ?
C19 C17 C13 109.0(2) . . ?
C19 C17 C18 109.9(2) . . ?
C13 C17 C18 110.73(19) . . ?
C19 C17 C20 107.4(2) . . ?
C13 C17 C20 112.30(19) . . ?
C18 C17 C20 107.4(2) . . ?
C17 C18 H18A 109.5 . . ?
C17 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C17 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C17 C19 H19A 109.5 . . ?
C17 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C17 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C17 C20 H20A 109.5 . . ?
C17 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C17 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C24 C21 C23 110.3(2) . . ?
C24 C21 C22 108.6(3) . . ?
C23 C21 C22 107.1(2) . . ?
C24 C21 C15 108.6(2) . . ?
C23 C21 C15 110.6(2) . . ?
C22 C21 C15 111.71(19) . . ?
C21 C22 H22A 109.5 . . ?
C21 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C21 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C21 C23 H23A 109.5 . . ?
C21 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C21 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
C21 C24 H24A 109.5 . . ?
C21 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C21 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
N3 C25 C26 123.9(2) . . ?
N3 C25 H25A 118.0 . . ?
C26 C25 H25A 118.0 . . ?
C27 C26 C25 118.4(2) . . ?
C27 C26 H26A 120.8 . . ?
C25 C26 H26A 120.8 . . ?
C26 C27 C28 120.8(2) . . ?
C26 C27 H27A 119.6 . . ?
C28 C27 H27A 119.6 . . ?
C29 C28 C27 123.9(2) . . ?
C29 C28 C33 119.6(2) . . ?
C27 C28 C33 116.5(2) . . ?
C30 C29 C28 120.1(2) . . ?
C30 C29 H29A 120.0 . . ?
C28 C29 H29A 120.0 . . ?
C29 C30 C31 121.1(3) . . ?
C29 C30 H30A 119.4 . . ?
C31 C30 H30A 119.4 . . ?
C32 C31 C30 120.7(2) . . ?
C32 C31 H31A 119.7 . . ?
C30 C31 H31A 119.7 . . ?
C31 C32 N4 125.0(2) . . ?
C31 C32 C33 118.9(2) . . ?
N4 C32 C33 116.0(2) . . ?
N3 C33 C28 122.2(2) . . ?
N3 C33 C32 118.4(2) . . ?
C28 C33 C32 119.4(2) . . ?
N4 C34 C35 128.4(2) . . ?
N4 C34 H34A 115.8 . . ?
C35 C34 H34A 115.8 . . ?
C40 C35 C36 120.2(2) . . ?
C40 C35 C34 115.5(2) . . ?
C36 C35 C34 124.28(19) . . ?
O2 C36 C35 121.37(19) . . ?
O2 C36 C37 121.2(2) . . ?
C35 C36 C37 117.38(19) . . ?
C38 C37 C36 118.8(2) . . ?
C38 C37 C41 122.10(19) . . ?
C36 C37 C41 119.12(19) . . ?
C37 C38 C39 124.4(2) . . ?
C37 C38 H38A 117.8 . . ?
C39 C38 H38A 117.8 . . ?
C40 C39 C38 116.38(19) . . ?
C40 C39 C45 120.0(2) . . ?
C38 C39 C45 123.51(19) . . ?
C39 C40 C35 122.5(2) . . ?
C39 C40 H40A 118.8 . . ?
C35 C40 H40A 118.8 . . ?
C43 C41 C37 112.46(18) . . ?
C43 C41 C42 106.77(19) . . ?
C37 C41 C42 109.09(19) . . ?
C43 C41 C44 107.79(19) . . ?
C37 C41 C44 110.37(18) . . ?
C42 C41 C44 110.30(19) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C46 C45 C47 108.27(19) . . ?
C46 C45 C48 108.5(2) . . ?
C47 C45 C48 108.4(2) . . ?
C46 C45 C39 112.13(19) . . ?
C47 C45 C39 110.96(19) . . ?
C48 C45 C39 108.52(18) . . ?
C45 C46 H46A 109.5 . . ?
C45 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C45 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C45 C47 H47A 109.5 . . ?
C45 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
C45 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C45 C48 H48A 109.5 . . ?
C45 C48 H48B 109.5 . . ?
H48A C48 H48B 109.5 . . ?
C45 C48 H48C 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C2S C1S C6S 120.0 . . ?
C2S C1S C7S 119.7(4) . . ?
C6S C1S C7S 120.1(4) . . ?
C3S C2S C1S 120.0 . . ?
C3S C2S H2SA 120.0 . . ?
C1S C2S H2SA 120.0 . . ?
C4S C3S C2S 120.0 . . ?
C4S C3S H3SA 120.0 . . ?
C2S C3S H3SA 120.0 . . ?
C5S C4S C3S 120.0 . . ?
C5S C4S H4SA 120.0 . . ?
C3S C4S H4SA 120.0 . . ?
C6S C5S C4S 120.0 . . ?
C6S C5S H5SA 120.0 . . ?
C4S C5S H5SA 120.0 . . ?
C5S C6S C1S 120.0 . . ?
C5S C6S H6SA 120.0 . . ?
C1S C6S H6SA 120.0 . . ?
C1S C7S H7SA 109.5 . . ?
C1S C7S H7SB 109.5 . . ?
H7SA C7S H7SB 109.5 . . ?
C1S C7S H7SC 109.5 . . ?
H7SA C7S H7SC 109.5 . . ?
H7SB C7S H7SC 109.5 . . ?
C2* C1* C6* 120.0 . . ?
C2* C1* C7* 119.3(3) . . ?
C6* C1* C7* 120.7(4) . . ?
C1* C2* C3* 120.0 . . ?
C1* C2* H2*A 120.0 . . ?
C3* C2* H2*A 120.0 . . ?
C4* C3* C2* 120.0 . . ?
C4* C3* H3*A 120.0 . . ?
C2* C3* H3*A 120.0 . . ?
C3* C4* C5* 120.0 . . ?
C3* C4* H4*A 120.0 . . ?
C5* C4* H4*A 120.0 . . ?
C6* C5* C4* 120.0 . . ?
C6* C5* H5*A 120.0 . . ?
C4* C5* H5*A 120.0 . . ?
C5* C6* C1* 120.0 . . ?
C5* C6* H6*A 120.0 . . ?
C1* C6* H6*A 120.0 . . ?
C1* C7* H7*A 109.5 . . ?
C1* C7* H7*B 109.5 . . ?
H7*A C7* H7*B 109.5 . . ?
C1* C7* H7*C 109.5 . . ?
H7*A C7* H7*C 109.5 . . ?
H7*B C7* H7*C 109.5 . . ?

_refine_diff_density_max         0.558
_refine_diff_density_min         -0.457
_refine_diff_density_rms         0.053

####################################################################### 
# 
# 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_caonome
_audit_block_doi                 10.5517/ccdc.csd.cc1zgjnm
_database_code_depnum_ccdc_archive 'CCDC 1831221'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C8DT01130C 2018
loop_
_audit_author_name
_audit_author_address
'Anton Cherkasov'
;IOMC RAS
Russia
;
_audit_update_record             
;
2018-03-20 deposited with the CCDC.	2019-04-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H76 Ca N2 O6'
_chemical_formula_sum            'C54 H76 Ca N2 O6'
_chemical_formula_weight         889.24

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

_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                   11.8448(4)
_cell_length_b                   14.0854(4)
_cell_length_c                   17.5399(6)
_cell_angle_alpha                75.8870(10)
_cell_angle_beta                 89.098(2)
_cell_angle_gamma                65.1700(10)
_cell_volume                     2563.15(14)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9774
_cell_measurement_theta_min      2.88
_cell_measurement_theta_max      30.85

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.152
_exptl_crystal_F_000             964
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.400
_exptl_crystal_size_mid          0.150
_exptl_crystal_size_min          0.100
_exptl_absorpt_coefficient_mu    0.171
_shelx_estimated_absorpt_T_min   0.935
_shelx_estimated_absorpt_T_max   0.983
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.766
_exptl_absorpt_correction_T_max  0.971
_exptl_absorpt_process_details   
;
SADABS 2016/2: L. Krause et al., J. Appl. Cryst., 2015, 48, 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source\^A                \^A
_diffrn_measurement_device_type  Â
_diffrn_measurement_method\^A    \^A
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            35464
_diffrn_reflns_av_unetI/netI     0.0508
_diffrn_reflns_av_R_equivalents  0.0333
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -20
_diffrn_reflns_limit_k_max       20
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         2.150
_diffrn_reflns_theta_max         30.874
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             16082
_reflns_number_gt                12917
_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\^A    Â
_computing_cell_refinement\^A    Â
_computing_data_reduction        Â
_computing_structure_solution    Â
_computing_structure_refinement  Â
_computing_molecular_graphics    Â
_computing_publication_material  Â
_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)+(0.0510P)²+0.7900P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16082
_refine_ls_number_parameters     604
_refine_ls_number_restraints     57
_refine_ls_R_factor_all          0.0591
_refine_ls_R_factor_gt           0.0439
_refine_ls_wR_factor_ref         0.1158
_refine_ls_wR_factor_gt          0.1079
_refine_ls_goodness_of_fit_ref   1.022
_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 0.44043(2) 0.59706(2) 0.73245(2) 0.01326(5) Uani 1 1 d . . . . .
O1 O 0.45257(7) 0.67747(6) 0.82605(5) 0.01596(16) Uani 1 1 d . . . . .
O2 O 0.60664(8) 0.45807(7) 0.67284(5) 0.01789(16) Uani 1 1 d . . . . .
O3 O 0.33456(8) 0.68805(7) 0.61377(5) 0.01750(16) Uani 1 1 d . . . . .
O4 O 0.42893(8) 0.44660(7) 0.83828(5) 0.01902(17) Uani 1 1 d . . . . .
N1 N 0.65413(9) 0.48534(7) 0.80958(6) 0.01405(17) Uani 1 1 d . . . . .
N2 N 0.35068(9) 0.48039(8) 0.69056(6) 0.01636(18) Uani 1 1 d . . . . .
C1 C 0.53372(10) 0.69107(8) 0.86422(6) 0.01319(19) Uani 1 1 d . . . . .
C2 C 0.49846(10) 0.78425(8) 0.89583(6) 0.01376(19) Uani 1 1 d . . . . .
C3 C 0.59006(10) 0.79715(9) 0.93419(7) 0.0158(2) Uani 1 1 d . . . . .
H3A H 0.565630 0.860221 0.952823 0.019 Uiso 1 1 calc R U . . .
C4 C 0.71785(10) 0.72263(9) 0.94757(7) 0.0164(2) Uani 1 1 d . . . . .
C5 C 0.75042(10) 0.63238(9) 0.91965(7) 0.0158(2) Uani 1 1 d . . . . .
H5A H 0.834980 0.579689 0.928754 0.019 Uiso 1 1 calc R U . . .
C6 C 0.66270(10) 0.61511(8) 0.87792(6) 0.01412(19) Uani 1 1 d . . . . .
C7 C 0.71210(10) 0.51627(9) 0.85307(7) 0.0148(2) Uani 1 1 d . . . . .
H7A H 0.797101 0.468226 0.870657 0.018 Uiso 1 1 calc R U . . .
C8 C 0.71746(10) 0.38015(9) 0.79856(6) 0.01383(19) Uani 1 1 d . . . . .
C9 C 0.79782(10) 0.28998(9) 0.85659(7) 0.0155(2) Uani 1 1 d . . . . .
H9A H 0.816957 0.298996 0.905993 0.019 Uiso 1 1 calc R U . . .
C10 C 0.85099(10) 0.18653(9) 0.84384(7) 0.0177(2) Uani 1 1 d . . . . .
C11 C 0.82168(11) 0.17506(9) 0.77142(7) 0.0195(2) Uani 1 1 d . . . . .
H11A H 0.857280 0.105256 0.761865 0.023 Uiso 1 1 calc R U . . .
C12 C 0.74121(11) 0.26356(9) 0.71236(7) 0.0184(2) Uani 1 1 d . . . . .
H12A H 0.722183 0.254160 0.663082 0.022 Uiso 1 1 calc R U . . .
C13 C 0.68926(10) 0.36525(9) 0.72610(7) 0.0151(2) Uani 1 1 d . . . . .
C14 C 0.58739(12) 0.45112(10) 0.59424(7) 0.0230(2) Uani 1 1 d . . . . .
H14A H 0.667878 0.424541 0.572046 0.034 Uiso 1 1 calc R U . . .
H14B H 0.531840 0.523039 0.561245 0.034 Uiso 1 1 calc R U . . .
H14C H 0.549280 0.401024 0.595733 0.034 Uiso 1 1 calc R U . . .
C15 C 0.35961(10) 0.86503(9) 0.88696(7) 0.0158(2) Uani 1 1 d . . . . .
C16 C 0.28244(11) 0.80625(10) 0.92816(7) 0.0192(2) Uani 1 1 d . . . . .
H16A H 0.193484 0.856479 0.918898 0.029 Uiso 1 1 calc R U . . .
H16B H 0.308164 0.780320 0.985051 0.029 Uiso 1 1 calc R U . . .
H16C H 0.296504 0.744496 0.906775 0.029 Uiso 1 1 calc R U . . .
C17 C 0.30768(11) 0.91640(10) 0.79965(7) 0.0206(2) Uani 1 1 d . . . . .
H17A H 0.219306 0.966889 0.796075 0.031 Uiso 1 1 calc R U . . .
H17B H 0.315842 0.859415 0.774237 0.031 Uiso 1 1 calc R U . . .
H17C H 0.354762 0.955666 0.772982 0.031 Uiso 1 1 calc R U . . .
C18 C 0.33905(11) 0.95813(10) 0.92405(8) 0.0228(2) Uani 1 1 d . . . . .
H18A H 0.249681 1.006771 0.918102 0.034 Uiso 1 1 calc R U . . .
H18B H 0.385059 0.998499 0.897481 0.034 Uiso 1 1 calc R U . . .
H18C H 0.369262 0.928706 0.980299 0.034 Uiso 1 1 calc R U . . .
C19 C 0.81251(11) 0.74458(10) 0.99042(8) 0.0205(2) Uani 1 1 d . . . . .
C20 C 0.82161(15) 0.84591(12) 0.94041(10) 0.0353(3) Uani 1 1 d . . . . .
H20A H 0.739431 0.907923 0.932361 0.053 Uiso 1 1 calc R U . . .
H20B H 0.849334 0.834453 0.889120 0.053 Uiso 1 1 calc R U . . .
H20C H 0.881889 0.860369 0.967683 0.053 Uiso 1 1 calc R U . . .
C21 C 0.77211(13) 0.76136(12) 1.07142(9) 0.0291(3) Uani 1 1 d . . . . .
H21A H 0.690420 0.823739 1.064438 0.044 Uiso 1 1 calc R U . . .
H21B H 0.833872 0.774730 1.098168 0.044 Uiso 1 1 calc R U . . .
H21C H 0.766201 0.696352 1.103417 0.044 Uiso 1 1 calc R U . . .
C22 C 0.94262(12) 0.64973(11) 1.00521(10) 0.0299(3) Uani 1 1 d . . . . .
H22A H 0.973306 0.637842 0.954573 0.045 Uiso 1 1 calc R U . . .
H22B H 0.937962 0.584159 1.037230 0.045 Uiso 1 1 calc R U . . .
H22C H 0.999918 0.666458 1.033312 0.045 Uiso 1 1 calc R U . . .
C23 C 0.93505(13) 0.08996(10) 0.90798(8) 0.0257(3) Uani 1 1 d . . . . .
H23A H 0.983363 0.029875 0.884910 0.038 Uiso 1 1 calc R U . . .
H23B H 0.884311 0.068134 0.946837 0.038 Uiso 1 1 calc R U . . .
H23C H 0.992289 0.108907 0.934004 0.038 Uiso 1 1 calc R U . . .
C24 C 0.24954(10) 0.69472(9) 0.56527(6) 0.01402(19) Uani 1 1 d . . . . .
C25 C 0.19264(10) 0.78719(8) 0.49812(6) 0.01358(19) Uani 1 1 d . . . . .
C26 C 0.09780(10) 0.79300(9) 0.44914(6) 0.0149(2) Uani 1 1 d . . . . .
H26A H 0.059420 0.855721 0.406248 0.018 Uiso 1 1 calc R U . . .
C27 C 0.05477(10) 0.71202(9) 0.45890(7) 0.0154(2) Uani 1 1 d . . . . .
C28 C 0.11257(10) 0.62189(9) 0.52172(7) 0.0165(2) Uani 1 1 d . . . . .
H28A H 0.086763 0.565111 0.529487 0.020 Uiso 1 1 calc R U . . .
C29 C 0.20832(10) 0.61057(9) 0.57484(7) 0.0154(2) Uani 1 1 d . . . . .
C30 C 0.26343(11) 0.50902(9) 0.63471(7) 0.0168(2) Uani 1 1 d . . . . .
H30A H 0.232304 0.457355 0.633023 0.020 Uiso 1 1 calc R U . . .
C31 C 0.40288(11) 0.37201(9) 0.73752(7) 0.0169(2) Uani 1 1 d . . . . .
C32 C 0.42321(11) 0.28222(9) 0.70958(7) 0.0185(2) Uani 1 1 d . . . . .
H32A H 0.394616 0.293165 0.656460 0.022 Uiso 1 1 calc R U . . .
C33 C 0.48458(11) 0.17637(9) 0.75760(7) 0.0200(2) Uani 1 1 d . . . . .
C34 C 0.52532(12) 0.16238(10) 0.83508(7) 0.0223(2) Uani 1 1 d . . . . .
H34A H 0.566305 0.091111 0.868731 0.027 Uiso 1 1 calc R U . . .
C35 C 0.50748(11) 0.25034(10) 0.86455(7) 0.0210(2) Uani 1 1 d . . . . .
H35A H 0.536265 0.239006 0.917696 0.025 Uiso 1 1 calc R U . . .
C36 C 0.44761(11) 0.35434(9) 0.81603(7) 0.0170(2) Uani 1 1 d . . . . .
C37 C 0.45723(12) 0.43577(10) 0.92014(7) 0.0227(2) Uani 1 1 d . . . . .
H37A H 0.409407 0.401650 0.952557 0.034 Uiso 1 1 calc R U . . .
H37B H 0.434784 0.507596 0.928464 0.034 Uiso 1 1 calc R U . . .
H37C H 0.546817 0.390678 0.935259 0.034 Uiso 1 1 calc R U . . .
C38 C 0.23975(10) 0.87609(9) 0.48170(7) 0.0152(2) Uani 1 1 d . . . . .
C39 C 0.38066(11) 0.82578(10) 0.47183(7) 0.0187(2) Uani 1 1 d . . . . .
H39A H 0.410938 0.882168 0.462527 0.028 Uiso 1 1 calc R U . . .
H39B H 0.394752 0.793869 0.426780 0.028 Uiso 1 1 calc R U . . .
H39C H 0.425880 0.769302 0.519927 0.028 Uiso 1 1 calc R U . . .
C40 C 0.21676(12) 0.93161(10) 0.54942(8) 0.0228(2) Uani 1 1 d . . . . .
H40A H 0.126941 0.965144 0.554791 0.034 Uiso 1 1 calc R U . . .
H40B H 0.247952 0.987462 0.537854 0.034 Uiso 1 1 calc R U . . .
H40C H 0.260739 0.877638 0.598822 0.034 Uiso 1 1 calc R U . . .
C41 C 0.17414(12) 0.96504(9) 0.40582(8) 0.0217(2) Uani 1 1 d . . . . .
H41A H 0.084211 0.999981 0.410521 0.032 Uiso 1 1 calc R U . . .
H41B H 0.188352 0.932951 0.360854 0.032 Uiso 1 1 calc R U . . .
H41C H 0.207885 1.019095 0.397540 0.032 Uiso 1 1 calc R U . . .
C42 C -0.04852(11) 0.71930(9) 0.40277(7) 0.0177(2) Uani 1 1 d . . . . .
C43 C -0.10308(12) 0.82613(10) 0.33806(8) 0.0230(2) Uani 1 1 d . . . . .
H43A H -0.169750 0.827614 0.304744 0.035 Uiso 1 1 calc R U . . .
H43B H -0.037097 0.832265 0.305634 0.035 Uiso 1 1 calc R U . . .
H43C H -0.137301 0.886914 0.362381 0.035 Uiso 1 1 calc R U . . .
C44 C -0.15561(12) 0.71075(11) 0.44996(8) 0.0252(3) Uani 1 1 d . . . . .
H44A H -0.221231 0.714837 0.414228 0.038 Uiso 1 1 calc R U . . .
H44B H -0.190184 0.770477 0.475308 0.038 Uiso 1 1 calc R U . . .
H44C H -0.123802 0.641488 0.490473 0.038 Uiso 1 1 calc R U . . .
C45 C 0.00469(12) 0.62621(10) 0.36248(8) 0.0239(3) Uani 1 1 d . . . . .
H45A H -0.061874 0.629857 0.327787 0.036 Uiso 1 1 calc R U . . .
H45B H 0.038311 0.556719 0.402775 0.036 Uiso 1 1 calc R U . . .
H45C H 0.071595 0.632670 0.331159 0.036 Uiso 1 1 calc R U . . .
C46 C 0.51186(14) 0.07997(10) 0.72537(8) 0.0271(3) Uani 1 1 d . . . . .
H46A H 0.523402 0.016946 0.768889 0.041 Uiso 1 1 calc R U . . .
H46B H 0.588185 0.064260 0.698354 0.041 Uiso 1 1 calc R U . . .
H46C H 0.441748 0.095979 0.687885 0.041 Uiso 1 1 calc R U . . .
O1S O 0.21716(9) 0.67003(9) 0.77352(6) 0.0308(2) Uani 1 1 d . . . . .
C1S C 0.15366(14) 0.61449(18) 0.82114(11) 0.0505(5) Uani 1 1 d . . . . .
H1SA H 0.138862 0.634556 0.871919 0.061 Uiso 1 1 calc R U . . .
H1SB H 0.203194 0.535056 0.832244 0.061 Uiso 1 1 calc R U . . .
C2S C 0.03130(14) 0.64987(14) 0.77339(10) 0.0383(4) Uani 1 1 d . . . . .
H2SA H -0.036752 0.655894 0.808114 0.046 Uiso 1 1 calc R U . . .
H2SB H 0.037899 0.597990 0.742393 0.046 Uiso 1 1 calc R U . . .
C3S C 0.00776(14) 0.76037(13) 0.71905(10) 0.0365(3) Uani 1 1 d . . . . .
H3SA H 0.000233 0.760541 0.662879 0.044 Uiso 1 1 calc R U . . .
H3SB H -0.069453 0.818046 0.730018 0.044 Uiso 1 1 calc R U . . .
C4S C 0.12223(13) 0.77632(13) 0.73848(11) 0.0344(3) Uani 1 1 d . . . . .
H4SA H 0.148632 0.811168 0.689948 0.041 Uiso 1 1 calc R U . . .
H4SB H 0.104245 0.822277 0.775828 0.041 Uiso 1 1 calc R U . . .
O2S O 0.57179(8) 0.69223(7) 0.66593(5) 0.02158(18) Uani 1 1 d . . . . .
C5S C 0.54731(13) 0.80075(11) 0.66660(9) 0.0277(3) Uani 1 1 d D . . . .
H5SA H 0.492084 0.824603 0.707734 0.033 Uiso 0.568(5) 1 calc R U P A 1
H5SB H 0.508868 0.852350 0.614570 0.033 Uiso 0.568(5) 1 calc R U P A 1
H5SC H 0.548791 0.806040 0.721802 0.033 Uiso 0.432(5) 1 calc R U P A 2
H5SD H 0.463327 0.851646 0.639424 0.033 Uiso 0.432(5) 1 calc R U P A 2
C6S C 0.6822(2) 0.7895(2) 0.6862(2) 0.0361(8) Uani 0.568(5) 1 d D . P A 1
H6SA H 0.693784 0.851714 0.652632 0.043 Uiso 0.568(5) 1 calc R U P A 1
H6SB H 0.694865 0.787679 0.742236 0.043 Uiso 0.568(5) 1 calc R U P A 1
C7S C 0.7744(4) 0.6846(3) 0.6699(3) 0.0332(9) Uani 0.568(5) 1 d D . P A 1
H7SA H 0.831983 0.697437 0.631542 0.040 Uiso 0.568(5) 1 calc R U P A 1
H7SB H 0.823809 0.631534 0.719092 0.040 Uiso 0.568(5) 1 calc R U P A 1
C6* C 0.6429(4) 0.8303(3) 0.6263(3) 0.0430(12) Uani 0.432(5) 1 d D . P A 2
H6SC H 0.657427 0.884195 0.646747 0.052 Uiso 0.432(5) 1 calc R U P A 2
H6SD H 0.622796 0.856643 0.568211 0.052 Uiso 0.432(5) 1 calc R U P A 2
C7* C 0.7507(5) 0.7189(4) 0.6512(4) 0.0441(16) Uani 0.432(5) 1 d D . P A 2
H7SC H 0.780862 0.699819 0.707615 0.053 Uiso 0.432(5) 1 calc R U P A 2
H7SD H 0.821077 0.713657 0.618636 0.053 Uiso 0.432(5) 1 calc R U P A 2
C8S C 0.69086(13) 0.64729(13) 0.63632(10) 0.0333(3) Uani 1 1 d D . . . .
H8SA H 0.681795 0.671851 0.577911 0.040 Uiso 0.568(5) 1 calc R U P A 1
H8SB H 0.726496 0.567156 0.652161 0.040 Uiso 0.568(5) 1 calc R U P A 1
H8SC H 0.681545 0.652245 0.579302 0.040 Uiso 0.432(5) 1 calc R U P A 2
H8SD H 0.740394 0.570614 0.665463 0.040 Uiso 0.432(5) 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 O3 2.2315(8) . ?
Ca1 O1 2.2471(8) . ?
Ca1 O4 2.5043(9) . ?
Ca1 N1 2.5373(9) . ?
Ca1 N2 2.5399(10) . ?
Ca1 O2 2.5491(9) . ?
Ca1 O2S 2.5517(9) . ?
Ca1 O1S 2.5666(10) . ?
O1 C1 1.2832(13) . ?
O2 C13 1.3777(13) . ?
O2 C14 1.4341(14) . ?
O3 C24 1.2864(12) . ?
O4 C36 1.3758(14) . ?
O4 C37 1.4361(14) . ?
N1 C7 1.2933(14) . ?
N1 C8 1.4132(14) . ?
N2 C30 1.2960(13) . ?
N2 C31 1.4146(14) . ?
C1 C6 1.4317(14) . ?
C1 C2 1.4461(15) . ?
C2 C3 1.3825(15) . ?
C2 C15 1.5407(15) . ?
C3 C4 1.4159(15) . ?
C3 H3A 0.9500 . ?
C4 C5 1.3748(15) . ?
C4 C19 1.5326(15) . ?
C5 C6 1.4133(14) . ?
C5 H5A 0.9500 . ?
C6 C7 1.4403(15) . ?
C7 H7A 0.9500 . ?
C8 C9 1.3928(14) . ?
C8 C13 1.4048(15) . ?
C9 C10 1.3977(15) . ?
C9 H9A 0.9500 . ?
C10 C11 1.3860(16) . ?
C10 C23 1.5029(16) . ?
C11 C12 1.3925(16) . ?
C11 H11A 0.9500 . ?
C12 C13 1.3826(16) . ?
C12 H12A 0.9500 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 C18 1.5314(16) . ?
C15 C17 1.5370(16) . ?
C15 C16 1.5384(17) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 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 . ?
C19 C20 1.528(2) . ?
C19 C22 1.5302(17) . ?
C19 C21 1.533(2) . ?
C20 H20A 0.9800 . ?
C20 H20B 0.9800 . ?
C20 H20C 0.9800 . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C29 1.4347(15) . ?
C24 C25 1.4414(14) . ?
C25 C26 1.3875(14) . ?
C25 C38 1.5389(15) . ?
C26 C27 1.4073(15) . ?
C26 H26A 0.9500 . ?
C27 C28 1.3806(14) . ?
C27 C42 1.5362(15) . ?
C28 C29 1.4102(14) . ?
C28 H28A 0.9500 . ?
C29 C30 1.4421(15) . ?
C30 H30A 0.9500 . ?
C31 C32 1.3929(17) . ?
C31 C36 1.4087(15) . ?
C32 C33 1.3991(15) . ?
C32 H32A 0.9500 . ?
C33 C34 1.3888(17) . ?
C33 C46 1.5058(18) . ?
C34 C35 1.3914(18) . ?
C34 H34A 0.9500 . ?
C35 C36 1.3826(15) . ?
C35 H35A 0.9500 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 C41 1.5319(15) . ?
C38 C40 1.5366(17) . ?
C38 C39 1.5411(16) . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 C43 1.5309(16) . ?
C42 C44 1.5347(18) . ?
C42 C45 1.5362(18) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
O1S C1S 1.4251(19) . ?
O1S C4S 1.4293(18) . ?
C1S C2S 1.509(2) . ?
C1S H1SA 0.9900 . ?
C1S H1SB 0.9900 . ?
C2S C3S 1.526(2) . ?
C2S H2SA 0.9900 . ?
C2S H2SB 0.9900 . ?
C3S C4S 1.521(2) . ?
C3S H3SA 0.9900 . ?
C3S H3SB 0.9900 . ?
C4S H4SA 0.9900 . ?
C4S H4SB 0.9900 . ?
O2S C8S 1.4307(17) . ?
O2S C5S 1.4343(16) . ?
C5S C6* 1.478(3) . ?
C5S C6S 1.572(3) . ?
C5S H5SA 0.9900 . ?
C5S H5SB 0.9900 . ?
C5S H5SC 0.9900 . ?
C5S H5SD 0.9900 . ?
C6S C7S 1.515(4) . ?
C6S H6SA 0.9900 . ?
C6S H6SB 0.9900 . ?
C7S C8S 1.486(3) . ?
C7S H7SA 0.9900 . ?
C7S H7SB 0.9900 . ?
C6* C7* 1.511(4) . ?
C6* H6SC 0.9900 . ?
C6* H6SD 0.9900 . ?
C7* C8S 1.524(4) . ?
C7* H7SC 0.9900 . ?
C7* H7SD 0.9900 . ?
C8S H8SA 0.9900 . ?
C8S H8SB 0.9900 . ?
C8S H8SC 0.9900 . ?
C8S H8SD 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Ca1 O1 123.45(3) . . ?
O3 Ca1 O4 132.05(3) . . ?
O1 Ca1 O4 88.98(3) . . ?
O3 Ca1 N1 146.19(3) . . ?
O1 Ca1 N1 72.40(3) . . ?
O4 Ca1 N1 71.67(3) . . ?
O3 Ca1 N2 72.51(3) . . ?
O1 Ca1 N2 145.70(3) . . ?
O4 Ca1 N2 62.77(3) . . ?
N1 Ca1 N2 112.40(3) . . ?
O3 Ca1 O2 90.88(3) . . ?
O1 Ca1 O2 132.32(3) . . ?
O4 Ca1 O2 89.88(3) . . ?
N1 Ca1 O2 62.13(3) . . ?
N2 Ca1 O2 70.40(3) . . ?
O3 Ca1 O2S 77.27(3) . . ?
O1 Ca1 O2S 80.98(3) . . ?
O4 Ca1 O2S 148.06(3) . . ?
N1 Ca1 O2S 76.39(3) . . ?
N2 Ca1 O2S 133.27(3) . . ?
O2 Ca1 O2S 75.38(3) . . ?
O3 Ca1 O1S 80.50(3) . . ?
O1 Ca1 O1S 76.82(3) . . ?
O4 Ca1 O1S 73.48(3) . . ?
N1 Ca1 O1S 133.25(3) . . ?
N2 Ca1 O1S 76.66(3) . . ?
O2 Ca1 O1S 147.02(3) . . ?
O2S Ca1 O1S 132.04(3) . . ?
C1 O1 Ca1 140.07(7) . . ?
C13 O2 C14 117.27(9) . . ?
C13 O2 Ca1 115.72(7) . . ?
C14 O2 Ca1 121.95(7) . . ?
C24 O3 Ca1 143.21(7) . . ?
C36 O4 C37 117.83(9) . . ?
C36 O4 Ca1 115.76(7) . . ?
C37 O4 Ca1 120.93(7) . . ?
C7 N1 C8 117.96(9) . . ?
C7 N1 Ca1 127.33(7) . . ?
C8 N1 Ca1 114.58(6) . . ?
C30 N2 C31 118.38(10) . . ?
C30 N2 Ca1 128.24(8) . . ?
C31 N2 Ca1 113.34(7) . . ?
O1 C1 C6 121.93(10) . . ?
O1 C1 C2 121.21(9) . . ?
C6 C1 C2 116.86(9) . . ?
C3 C2 C1 119.00(9) . . ?
C3 C2 C15 122.03(10) . . ?
C1 C2 C15 118.96(9) . . ?
C2 C3 C4 124.37(10) . . ?
C2 C3 H3A 117.8 . . ?
C4 C3 H3A 117.8 . . ?
C5 C4 C3 116.47(10) . . ?
C5 C4 C19 123.11(10) . . ?
C3 C4 C19 120.42(10) . . ?
C4 C5 C6 122.41(10) . . ?
C4 C5 H5A 118.8 . . ?
C6 C5 H5A 118.8 . . ?
C5 C6 C1 120.83(10) . . ?
C5 C6 C7 115.37(9) . . ?
C1 C6 C7 123.79(9) . . ?
N1 C7 C6 127.52(10) . . ?
N1 C7 H7A 116.2 . . ?
C6 C7 H7A 116.2 . . ?
C9 C8 C13 118.50(10) . . ?
C9 C8 N1 124.26(10) . . ?
C13 C8 N1 117.06(9) . . ?
C8 C9 C10 121.55(10) . . ?
C8 C9 H9A 119.2 . . ?
C10 C9 H9A 119.2 . . ?
C11 C10 C9 118.33(10) . . ?
C11 C10 C23 121.01(11) . . ?
C9 C10 C23 120.64(11) . . ?
C10 C11 C12 121.47(11) . . ?
C10 C11 H11A 119.3 . . ?
C12 C11 H11A 119.3 . . ?
C13 C12 C11 119.40(11) . . ?
C13 C12 H12A 120.3 . . ?
C11 C12 H12A 120.3 . . ?
O2 C13 C12 124.52(10) . . ?
O2 C13 C8 114.73(9) . . ?
C12 C13 C8 120.75(10) . . ?
O2 C14 H14A 109.5 . . ?
O2 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
O2 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
C18 C15 C17 106.93(9) . . ?
C18 C15 C16 107.90(10) . . ?
C17 C15 C16 108.64(9) . . ?
C18 C15 C2 112.00(9) . . ?
C17 C15 C2 111.52(10) . . ?
C16 C15 C2 109.71(9) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C18 H18A 109.5 . . ?
C15 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C15 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C20 C19 C22 108.71(12) . . ?
C20 C19 C4 109.20(10) . . ?
C22 C19 C4 112.00(10) . . ?
C20 C19 C21 109.54(11) . . ?
C22 C19 C21 106.82(11) . . ?
C4 C19 C21 110.51(10) . . ?
C19 C20 H20A 109.5 . . ?
C19 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C19 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C19 C21 H21A 109.5 . . ?
C19 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C19 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C19 C22 H22A 109.5 . . ?
C19 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C19 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C10 C23 H23A 109.5 . . ?
C10 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
C10 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O3 C24 C29 121.82(9) . . ?
O3 C24 C25 121.05(10) . . ?
C29 C24 C25 117.13(9) . . ?
C26 C25 C24 119.07(10) . . ?
C26 C25 C38 121.60(9) . . ?
C24 C25 C38 119.32(9) . . ?
C25 C26 C27 124.25(10) . . ?
C25 C26 H26A 117.9 . . ?
C27 C26 H26A 117.9 . . ?
C28 C27 C26 116.44(10) . . ?
C28 C27 C42 120.31(10) . . ?
C26 C27 C42 123.23(9) . . ?
C27 C28 C29 122.76(10) . . ?
C27 C28 H28A 118.6 . . ?
C29 C28 H28A 118.6 . . ?
C28 C29 C24 120.28(9) . . ?
C28 C29 C30 115.78(10) . . ?
C24 C29 C30 123.87(9) . . ?
N2 C30 C29 127.24(10) . . ?
N2 C30 H30A 116.4 . . ?
C29 C30 H30A 116.4 . . ?
C32 C31 C36 118.39(10) . . ?
C32 C31 N2 124.64(10) . . ?
C36 C31 N2 116.69(10) . . ?
C31 C32 C33 121.80(11) . . ?
C31 C32 H32A 119.1 . . ?
C33 C32 H32A 119.1 . . ?
C34 C33 C32 118.07(11) . . ?
C34 C33 C46 120.67(11) . . ?
C32 C33 C46 121.18(11) . . ?
C33 C34 C35 121.51(11) . . ?
C33 C34 H34A 119.2 . . ?
C35 C34 H34A 119.2 . . ?
C36 C35 C34 119.62(11) . . ?
C36 C35 H35A 120.2 . . ?
C34 C35 H35A 120.2 . . ?
O4 C36 C35 124.37(10) . . ?
O4 C36 C31 115.04(9) . . ?
C35 C36 C31 120.58(11) . . ?
O4 C37 H37A 109.5 . . ?
O4 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
O4 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
C41 C38 C40 106.99(9) . . ?
C41 C38 C25 112.47(9) . . ?
C40 C38 C25 110.93(10) . . ?
C41 C38 C39 107.28(10) . . ?
C40 C38 C39 109.52(9) . . ?
C25 C38 C39 109.54(9) . . ?
C38 C39 H39A 109.5 . . ?
C38 C39 H39B 109.5 . . ?
H39A C39 H39B 109.5 . . ?
C38 C39 H39C 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
C38 C40 H40A 109.5 . . ?
C38 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C38 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
C38 C41 H41A 109.5 . . ?
C38 C41 H41B 109.5 . . ?
H41A C41 H41B 109.5 . . ?
C38 C41 H41C 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C43 C42 C44 107.81(10) . . ?
C43 C42 C45 107.95(10) . . ?
C44 C42 C45 109.36(10) . . ?
C43 C42 C27 112.60(9) . . ?
C44 C42 C27 109.45(10) . . ?
C45 C42 C27 109.61(9) . . ?
C42 C43 H43A 109.5 . . ?
C42 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C42 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C42 C44 H44A 109.5 . . ?
C42 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C42 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C33 C46 H46A 109.5 . . ?
C33 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
C33 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
C1S O1S C4S 105.01(11) . . ?
C1S O1S Ca1 130.17(10) . . ?
C4S O1S Ca1 123.86(9) . . ?
O1S C1S C2S 105.41(12) . . ?
O1S C1S H1SA 110.7 . . ?
C2S C1S H1SA 110.7 . . ?
O1S C1S H1SB 110.7 . . ?
C2S C1S H1SB 110.7 . . ?
H1SA C1S H1SB 108.8 . . ?
C1S C2S C3S 104.17(13) . . ?
C1S C2S H2SA 110.9 . . ?
C3S C2S H2SA 110.9 . . ?
C1S C2S H2SB 110.9 . . ?
C3S C2S H2SB 110.9 . . ?
H2SA C2S H2SB 108.9 . . ?
C4S C3S C2S 104.01(12) . . ?
C4S C3S H3SA 111.0 . . ?
C2S C3S H3SA 111.0 . . ?
C4S C3S H3SB 111.0 . . ?
C2S C3S H3SB 111.0 . . ?
H3SA C3S H3SB 109.0 . . ?
O1S C4S C3S 105.47(12) . . ?
O1S C4S H4SA 110.6 . . ?
C3S C4S H4SA 110.6 . . ?
O1S C4S H4SB 110.6 . . ?
C3S C4S H4SB 110.6 . . ?
H4SA C4S H4SB 108.8 . . ?
C8S O2S C5S 106.79(10) . . ?
C8S O2S Ca1 129.13(8) . . ?
C5S O2S Ca1 123.02(8) . . ?
O2S C5S C6* 109.75(18) . . ?
O2S C5S C6S 102.01(13) . . ?
O2S C5S H5SA 111.4 . . ?
C6S C5S H5SA 111.4 . . ?
O2S C5S H5SB 111.4 . . ?
C6S C5S H5SB 111.4 . . ?
H5SA C5S H5SB 109.2 . . ?
O2S C5S H5SC 109.7 . . ?
C6* C5S H5SC 109.7 . . ?
O2S C5S H5SD 109.7 . . ?
C6* C5S H5SD 109.7 . . ?
H5SC C5S H5SD 108.2 . . ?
C7S C6S C5S 107.2(2) . . ?
C7S C6S H6SA 110.3 . . ?
C5S C6S H6SA 110.3 . . ?
C7S C6S H6SB 110.3 . . ?
C5S C6S H6SB 110.3 . . ?
H6SA C6S H6SB 108.5 . . ?
C8S C7S C6S 102.3(3) . . ?
C8S C7S H7SA 111.3 . . ?
C6S C7S H7SA 111.3 . . ?
C8S C7S H7SB 111.3 . . ?
C6S C7S H7SB 111.3 . . ?
H7SA C7S H7SB 109.2 . . ?
C5S C6* C7* 96.9(3) . . ?
C5S C6* H6SC 112.4 . . ?
C7* C6* H6SC 112.4 . . ?
C5S C6* H6SD 112.4 . . ?
C7* C6* H6SD 112.4 . . ?
H6SC C6* H6SD 109.9 . . ?
C6* C7* C8S 101.8(3) . . ?
C6* C7* H7SC 111.4 . . ?
C8S C7* H7SC 111.4 . . ?
C6* C7* H7SD 111.4 . . ?
C8S C7* H7SD 111.4 . . ?
H7SC C7* H7SD 109.3 . . ?
O2S C8S C7S 107.9(2) . . ?
O2S C8S C7* 102.4(3) . . ?
O2S C8S H8SA 110.1 . . ?
C7S C8S H8SA 110.1 . . ?
O2S C8S H8SB 110.1 . . ?
C7S C8S H8SB 110.1 . . ?
H8SA C8S H8SB 108.4 . . ?
O2S C8S H8SC 111.3 . . ?
C7* C8S H8SC 111.3 . . ?
O2S C8S H8SD 111.3 . . ?
C7* C8S H8SD 111.3 . . ?
H8SC C8S H8SD 109.2 . . ?

_refine_diff_density_max         0.504
_refine_diff_density_min         -0.440
_refine_diff_density_rms         0.056

####################################################################### 
# 
# 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_caophcnphome
_audit_block_doi                 10.5517/ccdc.csd.cc1zgjml
_database_code_depnum_ccdc_archive 'CCDC 1831220'
loop_
_citation_id
_citation_doi
_citation_year
1 10.1039/C8DT01130C 2018
loop_
_audit_author_name
_audit_author_address
'Anton Cherkasov'
;IOMC RAS
Russia
;
_audit_update_record             
;
2018-03-20 deposited with the CCDC.	2019-04-05 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2017/1
_shelx_SHELXL_version_number     2017/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C50 H70 Ca N2 O6'
_chemical_formula_sum            'C50 H70 Ca N2 O6'
_chemical_formula_weight         835.16

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

_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                   13.3721(7)
_cell_length_b                   13.8868(7)
_cell_length_c                   14.7330(8)
_cell_angle_alpha                106.0090(10)
_cell_angle_beta                 105.5980(10)
_cell_angle_gamma                100.5220(10)
_cell_volume                     2433.5(2)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    6900
_cell_measurement_theta_min      2.94
_cell_measurement_theta_max      29.59

_exptl_crystal_description       prism
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.140
_exptl_crystal_F_000             904
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.110
_exptl_crystal_size_min          0.070
_exptl_absorpt_coefficient_mu    0.176
_shelx_estimated_absorpt_T_min   0.962
_shelx_estimated_absorpt_T_max   0.988
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.770
_exptl_absorpt_correction_T_max  0.959
_exptl_absorpt_process_details   
;
SADABS 2016/2: L. Krause et al., J. Appl. Cryst., 2015, 48, 3-10
;
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source\^A                \^A
_diffrn_measurement_device_type  Â
_diffrn_measurement_method\^A    \^A
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            28391
_diffrn_reflns_av_unetI/netI     0.0894
_diffrn_reflns_av_R_equivalents  0.0719
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.466
_diffrn_reflns_theta_max         27.907
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.986
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.986
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.986
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             11492
_reflns_number_gt                7572
_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\^A    Â
_computing_cell_refinement\^A    Â
_computing_data_reduction        Â
_computing_structure_solution    Â
_computing_structure_refinement  Â
_computing_molecular_graphics    Â
_computing_publication_material  Â
_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)+(0.0400P)²+1.3880P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   difmap
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11492
_refine_ls_number_parameters     550
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.1071
_refine_ls_R_factor_gt           0.0618
_refine_ls_wR_factor_ref         0.1266
_refine_ls_wR_factor_gt          0.1125
_refine_ls_goodness_of_fit_ref   1.017
_refine_ls_restrained_S_all      1.017
_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 0.29522(4) 0.50163(3) 0.69945(3) 0.01267(11) Uani 1 1 d . . . . .
O1 O 0.29144(13) 0.38431(12) 0.77877(12) 0.0192(4) Uani 1 1 d . . . . .
O2 O 0.15887(13) 0.61474(12) 0.69132(11) 0.0196(4) Uani 1 1 d . . . . .
O3 O 0.36176(13) 0.61457(11) 0.63075(11) 0.0174(3) Uani 1 1 d . . . . .
O4 O 0.09308(13) 0.38051(12) 0.61296(12) 0.0213(4) Uani 1 1 d . . . . .
O5 O 0.44223(13) 0.42255(12) 0.66251(12) 0.0206(4) Uani 1 1 d . . . . .
O6 O 0.47786(13) 0.59416(13) 0.83261(12) 0.0242(4) Uani 1 1 d . . . . .
N1 N 0.23864(15) 0.57099(14) 0.85064(14) 0.0155(4) Uani 1 1 d . . . . .
N2 N 0.21306(14) 0.42167(13) 0.51003(13) 0.0137(4) Uani 1 1 d . . . . .
C1 C 0.25429(18) 0.35503(17) 0.84134(16) 0.0151(5) Uani 1 1 d . . . . .
C2 C 0.24793(17) 0.25134(17) 0.84631(16) 0.0149(5) Uani 1 1 d . . . . .
C3 C 0.20369(18) 0.22374(17) 0.91284(17) 0.0170(5) Uani 1 1 d . . . . .
H3A H 0.200130 0.155615 0.915348 0.020 Uiso 1 1 calc R U . . .
C4 C 0.16331(18) 0.28804(17) 0.97743(16) 0.0156(5) Uani 1 1 d . . . . .
C5 C 0.17064(18) 0.38612(17) 0.97315(16) 0.0159(5) Uani 1 1 d . . . . .
H5A H 0.144674 0.432229 1.015832 0.019 Uiso 1 1 calc R U . . .
C6 C 0.21541(18) 0.42136(17) 0.90762(16) 0.0154(5) Uani 1 1 d . . . . .
C7 C 0.28763(19) 0.17560(17) 0.77715(17) 0.0185(5) Uani 1 1 d . . . . .
C8 C 0.2227(2) 0.15395(18) 0.66774(18) 0.0247(6) Uani 1 1 d . . . . .
H8A H 0.236390 0.218267 0.652133 0.037 Uiso 1 1 calc R U . . .
H8B H 0.145480 0.128900 0.656679 0.037 Uiso 1 1 calc R U . . .
H8C H 0.244455 0.100769 0.624130 0.037 Uiso 1 1 calc R U . . .
C9 C 0.4076(2) 0.21946(19) 0.7944(2) 0.0253(6) Uani 1 1 d . . . . .
H9A H 0.418580 0.285624 0.781738 0.038 Uiso 1 1 calc R U . . .
H9B H 0.430548 0.169629 0.748594 0.038 Uiso 1 1 calc R U . . .
H9C H 0.450279 0.231198 0.863878 0.038 Uiso 1 1 calc R U . . .
C10 C 0.2739(2) 0.07019(18) 0.7931(2) 0.0259(6) Uani 1 1 d . . . . .
H10A H 0.197206 0.038171 0.779003 0.039 Uiso 1 1 calc R U . . .
H10B H 0.314823 0.080666 0.862801 0.039 Uiso 1 1 calc R U . . .
H10C H 0.300897 0.024317 0.747858 0.039 Uiso 1 1 calc R U . . .
C11 C 0.1149(2) 0.24713(18) 1.04667(18) 0.0210(5) Uani 1 1 d . . . . .
C12 C 0.0250(2) 0.1465(2) 0.9857(2) 0.0339(7) Uani 1 1 d . . . . .
H12A H -0.030140 0.159289 0.934819 0.051 Uiso 1 1 calc R U . . .
H12B H -0.007845 0.122352 1.030344 0.051 Uiso 1 1 calc R U . . .
H12C H 0.054973 0.093201 0.952768 0.051 Uiso 1 1 calc R U . . .
C13 C 0.0678(3) 0.3249(2) 1.1048(2) 0.0354(7) Uani 1 1 d . . . . .
H13A H 0.011214 0.340233 1.057619 0.053 Uiso 1 1 calc R U . . .
H13B H 0.125152 0.389346 1.146733 0.053 Uiso 1 1 calc R U . . .
H13C H 0.036905 0.294985 1.147537 0.053 Uiso 1 1 calc R U . . .
C14 C 0.2023(2) 0.2249(2) 1.1226(2) 0.0369(7) Uani 1 1 d . . . . .
H14A H 0.169949 0.193443 1.163562 0.055 Uiso 1 1 calc R U . . .
H14B H 0.257661 0.290304 1.165982 0.055 Uiso 1 1 calc R U . . .
H14C H 0.235554 0.176787 1.086915 0.055 Uiso 1 1 calc R U . . .
C15 C 0.21221(18) 0.52428(17) 0.90850(16) 0.0157(5) Uani 1 1 d . . . . .
H15A H 0.187540 0.562706 0.957899 0.019 Uiso 1 1 calc R U . . .
C16 C 0.22337(18) 0.67181(17) 0.86537(17) 0.0163(5) Uani 1 1 d . . . . .
C17 C 0.2534(2) 0.74901(17) 0.95838(17) 0.0201(5) Uani 1 1 d . . . . .
H17A H 0.286276 0.735026 1.017265 0.024 Uiso 1 1 calc R U . . .
C18 C 0.2363(2) 0.84667(18) 0.96704(18) 0.0227(5) Uani 1 1 d . . . . .
C19 C 0.1871(2) 0.86401(18) 0.88064(19) 0.0243(6) Uani 1 1 d . . . . .
H19A H 0.172287 0.929256 0.885530 0.029 Uiso 1 1 calc R U . . .
C20 C 0.1584(2) 0.78911(18) 0.78640(18) 0.0215(5) Uani 1 1 d . . . . .
H20A H 0.125068 0.803183 0.727689 0.026 Uiso 1 1 calc R U . . .
C21 C 0.17891(18) 0.69384(17) 0.77924(17) 0.0172(5) Uani 1 1 d . . . . .
C22 C 0.2731(3) 0.93090(19) 1.0680(2) 0.0344(7) Uani 1 1 d . . . . .
H22A H 0.243663 0.989247 1.061420 0.052 Uiso 1 1 calc R U . . .
H22B H 0.352268 0.955262 1.093755 0.052 Uiso 1 1 calc R U . . .
H22C H 0.247532 0.903140 1.114510 0.052 Uiso 1 1 calc R U . . .
C23 C 0.1060(2) 0.6305(2) 0.60090(18) 0.0250(6) Uani 1 1 d . . . . .
H23A H 0.036437 0.642900 0.601964 0.038 Uiso 1 1 calc R U . . .
H23B H 0.093917 0.568419 0.543346 0.038 Uiso 1 1 calc R U . . .
H23C H 0.151353 0.691003 0.595229 0.038 Uiso 1 1 calc R U . . .
C24 C 0.33918(17) 0.64055(17) 0.55260(16) 0.0145(5) Uani 1 1 d . . . . .
C25 C 0.38328(18) 0.74604(16) 0.55707(17) 0.0155(5) Uani 1 1 d . . . . .
C26 C 0.35190(18) 0.77067(17) 0.47165(17) 0.0160(5) Uani 1 1 d . . . . .
H26A H 0.379783 0.840624 0.476540 0.019 Uiso 1 1 calc R U . . .
C27 C 0.28153(18) 0.70028(17) 0.37722(17) 0.0147(5) Uani 1 1 d . . . . .
C28 C 0.24256(17) 0.59987(17) 0.37233(16) 0.0141(4) Uani 1 1 d . . . . .
H28A H 0.196394 0.549522 0.309637 0.017 Uiso 1 1 calc R U . . .
C29 C 0.26856(18) 0.56887(16) 0.45689(16) 0.0142(5) Uani 1 1 d . . . . .
C30 C 0.46283(19) 0.82668(17) 0.65612(17) 0.0192(5) Uani 1 1 d . . . . .
C31 C 0.5637(2) 0.79027(19) 0.68950(19) 0.0262(6) Uani 1 1 d . . . . .
H31A H 0.542763 0.722762 0.698000 0.039 Uiso 1 1 calc R U . . .
H31B H 0.613951 0.841598 0.753363 0.039 Uiso 1 1 calc R U . . .
H31C H 0.598765 0.783137 0.638506 0.039 Uiso 1 1 calc R U . . .
C32 C 0.4105(2) 0.84199(19) 0.73743(18) 0.0272(6) Uani 1 1 d . . . . .
H32A H 0.344215 0.862258 0.714733 0.041 Uiso 1 1 calc R U . . .
H32B H 0.460828 0.896869 0.799053 0.041 Uiso 1 1 calc R U . . .
H32C H 0.392911 0.776668 0.750654 0.041 Uiso 1 1 calc R U . . .
C33 C 0.4994(2) 0.93296(18) 0.6457(2) 0.0310(6) Uani 1 1 d . . . . .
H33A H 0.436595 0.959305 0.626531 0.047 Uiso 1 1 calc R U . . .
H33B H 0.533592 0.925635 0.594089 0.047 Uiso 1 1 calc R U . . .
H33C H 0.551363 0.982001 0.709978 0.047 Uiso 1 1 calc R U . . .
C34 C 0.25623(19) 0.73759(17) 0.28747(17) 0.0190(5) Uani 1 1 d . . . . .
C35 C 0.2088(2) 0.83032(18) 0.31018(19) 0.0238(5) Uani 1 1 d . . . . .
H35A H 0.260983 0.887432 0.368992 0.036 Uiso 1 1 calc R U . . .
H35B H 0.141904 0.809027 0.323785 0.036 Uiso 1 1 calc R U . . .
H35C H 0.193178 0.853823 0.252279 0.036 Uiso 1 1 calc R U . . .
C36 C 0.1767(2) 0.65258(19) 0.19259(17) 0.0250(6) Uani 1 1 d . . . . .
H36A H 0.207355 0.593936 0.175240 0.038 Uiso 1 1 calc R U . . .
H36B H 0.162467 0.680338 0.137480 0.038 Uiso 1 1 calc R U . . .
H36C H 0.108934 0.628659 0.203889 0.038 Uiso 1 1 calc R U . . .
C37 C 0.3613(2) 0.77283(19) 0.26770(19) 0.0240(6) Uani 1 1 d . . . . .
H37A H 0.391867 0.713825 0.251871 0.036 Uiso 1 1 calc R U . . .
H37B H 0.413125 0.828967 0.327565 0.036 Uiso 1 1 calc R U . . .
H37C H 0.346238 0.798223 0.211014 0.036 Uiso 1 1 calc R U . . .
C38 C 0.21439(17) 0.46354(16) 0.44220(16) 0.0139(4) Uani 1 1 d . . . . .
H38A H 0.175045 0.419719 0.374779 0.017 Uiso 1 1 calc R U . . .
C39 C 0.14840(17) 0.31723(16) 0.47661(16) 0.0141(5) Uani 1 1 d . . . . .
C40 C 0.14619(19) 0.23796(17) 0.39501(17) 0.0193(5) Uani 1 1 d . . . . .
H40A H 0.190981 0.252175 0.357301 0.023 Uiso 1 1 calc R U . . .
C41 C 0.0793(2) 0.13683(18) 0.36643(18) 0.0242(6) Uani 1 1 d . . . . .
C42 C 0.0151(2) 0.11914(19) 0.42269(19) 0.0270(6) Uani 1 1 d . . . . .
H42A H -0.031184 0.051205 0.404301 0.032 Uiso 1 1 calc R U . . .
C43 C 0.01627(19) 0.19756(18) 0.50523(18) 0.0232(5) Uani 1 1 d . . . . .
H43A H -0.029462 0.183533 0.542183 0.028 Uiso 1 1 calc R U . . .
C44 C 0.08395(18) 0.29573(17) 0.53328(17) 0.0175(5) Uani 1 1 d . . . . .
C45 C 0.0779(3) 0.0519(2) 0.2770(2) 0.0389(7) Uani 1 1 d . . . . .
H45A H 0.039309 -0.015645 0.276187 0.058 Uiso 1 1 calc R U . . .
H45B H 0.152278 0.052094 0.280856 0.058 Uiso 1 1 calc R U . . .
H45C H 0.041289 0.063796 0.215561 0.058 Uiso 1 1 calc R U . . .
C46 C 0.0237(2) 0.3654(2) 0.66949(19) 0.0297(6) Uani 1 1 d . . . . .
H46A H -0.051666 0.339401 0.624638 0.045 Uiso 1 1 calc R U . . .
H46B H 0.033887 0.431939 0.721090 0.045 Uiso 1 1 calc R U . . .
H46C H 0.041321 0.314660 0.701543 0.045 Uiso 1 1 calc R U . . .
C47 C 0.4385(2) 0.3720(2) 0.5632(2) 0.0372(7) Uani 1 1 d . . . . .
H47A H 0.497185 0.338541 0.565415 0.056 Uiso 1 1 calc R U . . .
H47B H 0.446805 0.423447 0.529779 0.056 Uiso 1 1 calc R U . . .
H47C H 0.368908 0.319057 0.525929 0.056 Uiso 1 1 calc R U . . .
C48 C 0.54635(19) 0.49082(19) 0.7220(2) 0.0249(6) Uani 1 1 d . . . . .
H48A H 0.561414 0.549500 0.697262 0.030 Uiso 1 1 calc R U . . .
H48B H 0.601933 0.453084 0.717749 0.030 Uiso 1 1 calc R U . . .
C49 C 0.5498(2) 0.53096(19) 0.8273(2) 0.0270(6) Uani 1 1 d . . . . .
H49A H 0.528105 0.472096 0.849964 0.032 Uiso 1 1 calc R U . . .
H49B H 0.624151 0.572492 0.871449 0.032 Uiso 1 1 calc R U . . .
C50 C 0.4920(2) 0.6505(3) 0.9337(2) 0.0508(9) Uani 1 1 d . . . . .
H50A H 0.568625 0.687019 0.970168 0.076 Uiso 1 1 calc R U . . .
H50B H 0.467162 0.601972 0.965547 0.076 Uiso 1 1 calc R U . . .
H50C H 0.449822 0.701361 0.935159 0.076 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 O1 2.2527(15) . ?
Ca1 O3 2.2640(15) . ?
Ca1 O6 2.5202(17) . ?
Ca1 O5 2.5301(16) . ?
Ca1 N2 2.5346(19) . ?
Ca1 N1 2.5398(19) . ?
Ca1 O2 2.6150(16) . ?
Ca1 O4 2.6579(16) . ?
O1 C1 1.281(3) . ?
O2 C21 1.370(3) . ?
O2 C23 1.426(3) . ?
O3 C24 1.276(3) . ?
O4 C44 1.374(3) . ?
O4 C46 1.428(3) . ?
O5 C48 1.417(3) . ?
O5 C47 1.420(3) . ?
O6 C49 1.419(3) . ?
O6 C50 1.421(3) . ?
N1 C15 1.287(3) . ?
N1 C16 1.418(3) . ?
N2 C38 1.290(3) . ?
N2 C39 1.419(3) . ?
C1 C6 1.423(3) . ?
C1 C2 1.450(3) . ?
C2 C3 1.376(3) . ?
C2 C7 1.526(3) . ?
C3 C4 1.406(3) . ?
C3 H3A 0.9500 . ?
C4 C5 1.368(3) . ?
C4 C11 1.524(3) . ?
C5 C6 1.412(3) . ?
C5 H5A 0.9500 . ?
C6 C15 1.434(3) . ?
C7 C8 1.526(3) . ?
C7 C10 1.532(3) . ?
C7 C9 1.532(3) . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9A 0.9800 . ?
C9 H9B 0.9800 . ?
C9 H9C 0.9800 . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 C12 1.522(3) . ?
C11 C13 1.524(4) . ?
C11 C14 1.527(4) . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15A 0.9500 . ?
C16 C17 1.387(3) . ?
C16 C21 1.390(3) . ?
C17 C18 1.393(3) . ?
C17 H17A 0.9500 . ?
C18 C19 1.374(3) . ?
C18 C22 1.503(3) . ?
C19 C20 1.388(3) . ?
C19 H19A 0.9500 . ?
C20 C21 1.381(3) . ?
C20 H20A 0.9500 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C24 C29 1.427(3) . ?
C24 C25 1.452(3) . ?
C25 C26 1.372(3) . ?
C25 C30 1.531(3) . ?
C26 C27 1.409(3) . ?
C26 H26A 0.9500 . ?
C27 C28 1.371(3) . ?
C27 C34 1.527(3) . ?
C28 C29 1.406(3) . ?
C28 H28A 0.9500 . ?
C29 C38 1.437(3) . ?
C30 C32 1.528(3) . ?
C30 C33 1.530(3) . ?
C30 C31 1.531(3) . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 C36 1.520(3) . ?
C34 C35 1.532(3) . ?
C34 C37 1.532(3) . ?
C35 H35A 0.9800 . ?
C35 H35B 0.9800 . ?
C35 H35C 0.9800 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 H37A 0.9800 . ?
C37 H37B 0.9800 . ?
C37 H37C 0.9800 . ?
C38 H38A 0.9500 . ?
C39 C40 1.377(3) . ?
C39 C44 1.400(3) . ?
C40 C41 1.401(3) . ?
C40 H40A 0.9500 . ?
C41 C42 1.379(4) . ?
C41 C45 1.499(4) . ?
C42 C43 1.385(4) . ?
C42 H42A 0.9500 . ?
C43 C44 1.373(3) . ?
C43 H43A 0.9500 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46A 0.9800 . ?
C46 H46B 0.9800 . ?
C46 H46C 0.9800 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 C49 1.482(4) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 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
O1 Ca1 O3 158.87(6) . . ?
O1 Ca1 O6 84.53(6) . . ?
O3 Ca1 O6 79.91(6) . . ?
O1 Ca1 O5 78.74(6) . . ?
O3 Ca1 O5 82.10(6) . . ?
O6 Ca1 O5 67.32(6) . . ?
O1 Ca1 N2 114.00(6) . . ?
O3 Ca1 N2 71.02(6) . . ?
O6 Ca1 N2 139.13(6) . . ?
O5 Ca1 N2 80.49(6) . . ?
O1 Ca1 N1 71.51(6) . . ?
O3 Ca1 N1 119.03(6) . . ?
O6 Ca1 N1 79.80(6) . . ?
O5 Ca1 N1 137.32(6) . . ?
N2 Ca1 N1 139.58(6) . . ?
O1 Ca1 O2 122.03(6) . . ?
O3 Ca1 O2 77.79(5) . . ?
O6 Ca1 O2 114.28(6) . . ?
O5 Ca1 O2 159.02(5) . . ?
N2 Ca1 O2 87.34(5) . . ?
N1 Ca1 O2 60.23(5) . . ?
O1 Ca1 O4 76.78(6) . . ?
O3 Ca1 O4 120.51(5) . . ?
O6 Ca1 O4 159.01(5) . . ?
O5 Ca1 O4 117.18(5) . . ?
N2 Ca1 O4 59.51(5) . . ?
N1 Ca1 O4 85.23(6) . . ?
O2 Ca1 O4 69.46(5) . . ?
C1 O1 Ca1 143.74(14) . . ?
C21 O2 C23 116.64(17) . . ?
C21 O2 Ca1 114.56(13) . . ?
C23 O2 Ca1 122.00(13) . . ?
C24 O3 Ca1 142.18(14) . . ?
C44 O4 C46 116.82(18) . . ?
C44 O4 Ca1 111.43(13) . . ?
C46 O4 Ca1 121.98(14) . . ?
C48 O5 C47 110.91(19) . . ?
C48 O5 Ca1 111.36(13) . . ?
C47 O5 Ca1 122.46(14) . . ?
C49 O6 C50 111.3(2) . . ?
C49 O6 Ca1 110.98(13) . . ?
C50 O6 Ca1 123.30(15) . . ?
C15 N1 C16 116.28(19) . . ?
C15 N1 Ca1 129.33(15) . . ?
C16 N1 Ca1 114.00(13) . . ?
C38 N2 C39 116.66(18) . . ?
C38 N2 Ca1 130.05(15) . . ?
C39 N2 Ca1 113.04(13) . . ?
O1 C1 C6 121.91(19) . . ?
O1 C1 C2 121.2(2) . . ?
C6 C1 C2 116.84(19) . . ?
C3 C2 C1 118.2(2) . . ?
C3 C2 C7 121.95(19) . . ?
C1 C2 C7 119.83(19) . . ?
C2 C3 C4 125.4(2) . . ?
C2 C3 H3A 117.3 . . ?
C4 C3 H3A 117.3 . . ?
C5 C4 C3 116.1(2) . . ?
C5 C4 C11 123.8(2) . . ?
C3 C4 C11 120.08(19) . . ?
C4 C5 C6 122.4(2) . . ?
C4 C5 H5A 118.8 . . ?
C6 C5 H5A 118.8 . . ?
C5 C6 C1 121.0(2) . . ?
C5 C6 C15 115.6(2) . . ?
C1 C6 C15 123.3(2) . . ?
C8 C7 C2 110.10(19) . . ?
C8 C7 C10 106.87(19) . . ?
C2 C7 C10 112.15(19) . . ?
C8 C7 C9 108.8(2) . . ?
C2 C7 C9 111.29(19) . . ?
C10 C7 C9 107.4(2) . . ?
C7 C8 H8A 109.5 . . ?
C7 C8 H8B 109.5 . . ?
H8A C8 H8B 109.5 . . ?
C7 C8 H8C 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C7 C9 H9A 109.5 . . ?
C7 C9 H9B 109.5 . . ?
H9A C9 H9B 109.5 . . ?
C7 C9 H9C 109.5 . . ?
H9A C9 H9C 109.5 . . ?
H9B C9 H9C 109.5 . . ?
C7 C10 H10A 109.5 . . ?
C7 C10 H10B 109.5 . . ?
H10A C10 H10B 109.5 . . ?
C7 C10 H10C 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C11 C13 108.1(2) . . ?
C12 C11 C4 110.0(2) . . ?
C13 C11 C4 112.34(19) . . ?
C12 C11 C14 108.8(2) . . ?
C13 C11 C14 107.9(2) . . ?
C4 C11 C14 109.6(2) . . ?
C11 C12 H12A 109.5 . . ?
C11 C12 H12B 109.5 . . ?
H12A C12 H12B 109.5 . . ?
C11 C12 H12C 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
C11 C13 H13A 109.5 . . ?
C11 C13 H13B 109.5 . . ?
H13A C13 H13B 109.5 . . ?
C11 C13 H13C 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C11 C14 H14A 109.5 . . ?
C11 C14 H14B 109.5 . . ?
H14A C14 H14B 109.5 . . ?
C11 C14 H14C 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1 C15 C6 128.0(2) . . ?
N1 C15 H15A 116.0 . . ?
C6 C15 H15A 116.0 . . ?
C17 C16 C21 119.2(2) . . ?
C17 C16 N1 124.4(2) . . ?
C21 C16 N1 116.3(2) . . ?
C16 C17 C18 121.2(2) . . ?
C16 C17 H17A 119.4 . . ?
C18 C17 H17A 119.4 . . ?
C19 C18 C17 118.0(2) . . ?
C19 C18 C22 121.3(2) . . ?
C17 C18 C22 120.7(2) . . ?
C18 C19 C20 122.0(2) . . ?
C18 C19 H19A 119.0 . . ?
C20 C19 H19A 119.0 . . ?
C21 C20 C19 119.0(2) . . ?
C21 C20 H20A 120.5 . . ?
C19 C20 H20A 120.5 . . ?
O2 C21 C20 125.2(2) . . ?
O2 C21 C16 114.48(19) . . ?
C20 C21 C16 120.4(2) . . ?
C18 C22 H22A 109.5 . . ?
C18 C22 H22B 109.5 . . ?
H22A C22 H22B 109.5 . . ?
C18 C22 H22C 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
O2 C23 H23A 109.5 . . ?
O2 C23 H23B 109.5 . . ?
H23A C23 H23B 109.5 . . ?
O2 C23 H23C 109.5 . . ?
H23A C23 H23C 109.5 . . ?
H23B C23 H23C 109.5 . . ?
O3 C24 C29 122.32(19) . . ?
O3 C24 C25 121.3(2) . . ?
C29 C24 C25 116.36(19) . . ?
C26 C25 C24 118.7(2) . . ?
C26 C25 C30 121.73(19) . . ?
C24 C25 C30 119.62(19) . . ?
C25 C26 C27 125.1(2) . . ?
C25 C26 H26A 117.5 . . ?
C27 C26 H26A 117.5 . . ?
C28 C27 C26 116.2(2) . . ?
C28 C27 C34 124.2(2) . . ?
C26 C27 C34 119.54(19) . . ?
C27 C28 C29 122.3(2) . . ?
C27 C28 H28A 118.9 . . ?
C29 C28 H28A 118.9 . . ?
C28 C29 C24 121.38(19) . . ?
C28 C29 C38 115.9(2) . . ?
C24 C29 C38 122.55(19) . . ?
C32 C30 C25 110.5(2) . . ?
C32 C30 C33 107.6(2) . . ?
C25 C30 C33 111.75(19) . . ?
C32 C30 C31 109.5(2) . . ?
C25 C30 C31 109.69(19) . . ?
C33 C30 C31 107.7(2) . . ?
C30 C31 H31A 109.5 . . ?
C30 C31 H31B 109.5 . . ?
H31A C31 H31B 109.5 . . ?
C30 C31 H31C 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C30 C32 H32A 109.5 . . ?
C30 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C30 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C30 C33 H33A 109.5 . . ?
C30 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C30 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C36 C34 C27 112.49(18) . . ?
C36 C34 C35 108.5(2) . . ?
C27 C34 C35 110.14(19) . . ?
C36 C34 C37 108.2(2) . . ?
C27 C34 C37 108.79(19) . . ?
C35 C34 C37 108.65(19) . . ?
C34 C35 H35A 109.5 . . ?
C34 C35 H35B 109.5 . . ?
H35A C35 H35B 109.5 . . ?
C34 C35 H35C 109.5 . . ?
H35A C35 H35C 109.5 . . ?
H35B C35 H35C 109.5 . . ?
C34 C36 H36A 109.5 . . ?
C34 C36 H36B 109.5 . . ?
H36A C36 H36B 109.5 . . ?
C34 C36 H36C 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C34 C37 H37A 109.5 . . ?
C34 C37 H37B 109.5 . . ?
H37A C37 H37B 109.5 . . ?
C34 C37 H37C 109.5 . . ?
H37A C37 H37C 109.5 . . ?
H37B C37 H37C 109.5 . . ?
N2 C38 C29 127.5(2) . . ?
N2 C38 H38A 116.3 . . ?
C29 C38 H38A 116.3 . . ?
C40 C39 C44 119.2(2) . . ?
C40 C39 N2 124.9(2) . . ?
C44 C39 N2 115.8(2) . . ?
C39 C40 C41 121.4(2) . . ?
C39 C40 H40A 119.3 . . ?
C41 C40 H40A 119.3 . . ?
C42 C41 C40 117.7(2) . . ?
C42 C41 C45 121.9(2) . . ?
C40 C41 C45 120.4(2) . . ?
C41 C42 C43 121.9(2) . . ?
C41 C42 H42A 119.0 . . ?
C43 C42 H42A 119.0 . . ?
C44 C43 C42 119.6(2) . . ?
C44 C43 H43A 120.2 . . ?
C42 C43 H43A 120.2 . . ?
C43 C44 O4 125.7(2) . . ?
C43 C44 C39 120.1(2) . . ?
O4 C44 C39 114.11(19) . . ?
C41 C45 H45A 109.5 . . ?
C41 C45 H45B 109.5 . . ?
H45A C45 H45B 109.5 . . ?
C41 C45 H45C 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O4 C46 H46A 109.5 . . ?
O4 C46 H46B 109.5 . . ?
H46A C46 H46B 109.5 . . ?
O4 C46 H46C 109.5 . . ?
H46A C46 H46C 109.5 . . ?
H46B C46 H46C 109.5 . . ?
O5 C47 H47A 109.5 . . ?
O5 C47 H47B 109.5 . . ?
H47A C47 H47B 109.5 . . ?
O5 C47 H47C 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
O5 C48 C49 108.6(2) . . ?
O5 C48 H48A 110.0 . . ?
C49 C48 H48A 110.0 . . ?
O5 C48 H48B 110.0 . . ?
C49 C48 H48B 110.0 . . ?
H48A C48 H48B 108.3 . . ?
O6 C49 C48 108.58(19) . . ?
O6 C49 H49A 110.0 . . ?
C48 C49 H49A 110.0 . . ?
O6 C49 H49B 110.0 . . ?
C48 C49 H49B 110.0 . . ?
H49A C49 H49B 108.4 . . ?
O6 C50 H50A 109.5 . . ?
O6 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
O6 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?

_refine_diff_density_max         0.545
_refine_diff_density_min         -0.543
_refine_diff_density_rms         0.061

