# Supplementary Information (SI) for Chemical Communications.
# This journal is © The Royal Society of Chemistry 2024

####################################################################### 
# 
# 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_AH982E
_database_code_depnum_ccdc_archive 'CCDC 2145430'
loop_
_audit_author_name
_audit_author_address
'Alexander Hinz'
;Karlsruhe Institute of Technology
Germany
;
_audit_update_record             
;
2022-01-29 deposited with the CCDC.	2024-09-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C58 H90 Ca N2 O Si2'
_chemical_formula_sum            'C58 H90 Ca N2 O Si2'
_chemical_formula_weight         927.57

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'
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'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   16.1404(4)
_cell_length_b                   18.4014(3)
_cell_length_c                   19.6125(5)
_cell_angle_alpha                90
_cell_angle_beta                 97.612(2)
_cell_angle_gamma                90
_cell_volume                     5773.7(2)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    52791
_cell_measurement_theta_min      1.52
_cell_measurement_theta_max      29.64

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.067
_exptl_crystal_F_000             2032
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.300
_exptl_absorpt_coefficient_mu    0.187
_shelx_estimated_absorpt_T_min   0.920
_shelx_estimated_absorpt_T_max   0.946
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_correction_T_min  0.9317
_exptl_absorpt_correction_T_max  1.0000
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS II'

_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_detector_area_resol_mean 6.67

_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_type              ?
_diffrn_radiation_probe          x-ray
_diffrn_source_target            ?
_diffrn_source_voltage           50
_diffrn_source_current           40
_diffrn_source_power             2.000
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'

_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_measurement_details      
; 212 frames, detector distance = 100 mm
;
_diffrn_reflns_number            51714
_diffrn_reflns_av_unetI/netI     0.0232
_diffrn_reflns_av_R_equivalents  0.0238
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -25
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       24
_diffrn_reflns_theta_min         1.524
_diffrn_reflns_theta_max         29.316
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             15576
_reflns_number_gt                11636
_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       
;
X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_reduction        
;
X-Area Integrate 1.73.0.0 (STOE, 2018)
X-Area LANA 1.72.3.0 (STOE, 2018)
;
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.82, Darmstadt 2018
;
_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)+(0.0629P)²+1.7805P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         15576
_refine_ls_number_parameters     737
_refine_ls_number_restraints     690
_refine_ls_R_factor_all          0.0675
_refine_ls_R_factor_gt           0.0459
_refine_ls_wR_factor_ref         0.1311
_refine_ls_wR_factor_gt          0.1162
_refine_ls_goodness_of_fit_ref   1.025
_refine_ls_restrained_S_all      1.036
_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 0.47694(2) 0.32781(2) 0.28185(2) 0.03820(8) Uani 1 1 d . . . . .
Si1 Si 0.62852(3) 0.33034(3) 0.19414(2) 0.04394(11) Uani 1 1 d . . . . .
Si2 Si 0.5603(4) 0.1759(5) 0.2134(4) 0.0504(6) Uani 0.530(16) 1 d D U P A 1
C52 C 0.5115(8) 0.1418(7) 0.1277(5) 0.076(2) Uani 0.530(16) 1 d D U P A 1
H52A H 0.455527 0.162751 0.116689 0.115 Uiso 0.530(16) 1 calc R U P A 1
H52B H 0.507374 0.088718 0.129020 0.115 Uiso 0.530(16) 1 calc R U P A 1
H52C H 0.546098 0.156120 0.092485 0.115 Uiso 0.530(16) 1 calc R U P A 1
C53 C 0.6645(4) 0.1305(4) 0.2312(7) 0.086(2) Uani 0.530(16) 1 d D U P A 1
H53A H 0.656987 0.077665 0.230023 0.129 Uiso 0.530(16) 1 calc R U P A 1
H53B H 0.691794 0.145112 0.276798 0.129 Uiso 0.530(16) 1 calc R U P A 1
H53C H 0.699328 0.145005 0.196254 0.129 Uiso 0.530(16) 1 calc R U P A 1
C54 C 0.4950(6) 0.1379(6) 0.2777(5) 0.0696(17) Uani 0.530(16) 1 d D U P A 1
H54A H 0.440155 0.161625 0.271881 0.104 Uiso 0.530(16) 1 calc R U P A 1
H54B H 0.523066 0.146768 0.324393 0.104 Uiso 0.530(16) 1 calc R U P A 1
H54C H 0.487734 0.085460 0.270354 0.104 Uiso 0.530(16) 1 calc R U P A 1
Si2B Si 0.5618(5) 0.1781(6) 0.2036(5) 0.0504(6) Uani 0.470(16) 1 d D U P A 2
C52B C 0.4913(6) 0.1506(8) 0.1241(5) 0.0572(17) Uani 0.470(16) 1 d D U P A 2
H52D H 0.499356 0.183709 0.086435 0.086 Uiso 0.470(16) 1 calc R U P A 2
H52E H 0.432956 0.152910 0.132950 0.086 Uiso 0.470(16) 1 calc R U P A 2
H52F H 0.504596 0.100863 0.111459 0.086 Uiso 0.470(16) 1 calc R U P A 2
C53B C 0.6664(4) 0.1391(5) 0.1928(7) 0.084(2) Uani 0.470(16) 1 d D U P A 2
H53D H 0.661558 0.086319 0.187161 0.125 Uiso 0.470(16) 1 calc R U P A 2
H53E H 0.706284 0.150234 0.233642 0.125 Uiso 0.470(16) 1 calc R U P A 2
H53F H 0.686035 0.160439 0.152102 0.125 Uiso 0.470(16) 1 calc R U P A 2
C54B C 0.5247(8) 0.1305(7) 0.2779(5) 0.080(2) Uani 0.470(16) 1 d D U P A 2
H54D H 0.522535 0.078029 0.269088 0.120 Uiso 0.470(16) 1 calc R U P A 2
H54E H 0.468793 0.148037 0.283768 0.120 Uiso 0.470(16) 1 calc R U P A 2
H54F H 0.563338 0.140328 0.319729 0.120 Uiso 0.470(16) 1 calc R U P A 2
O1 O 0.35326(8) 0.28279(7) 0.22340(6) 0.0523(3) Uani 1 1 d . . . . .
N1 N 0.45873(7) 0.31799(6) 0.39708(6) 0.0276(2) Uani 1 1 d . . . . .
N2 N 0.56248(9) 0.26805(8) 0.21877(7) 0.0445(3) Uani 1 1 d . . . . .
C1 C 0.46886(8) 0.25970(7) 0.44257(6) 0.0269(2) Uani 1 1 d . . . . .
C2 C 0.54286(8) 0.22171(7) 0.46720(7) 0.0284(3) Uani 1 1 d . . . . .
C3 C 0.53622(8) 0.16537(7) 0.51381(7) 0.0307(3) Uani 1 1 d . . . . .
H3 H 0.585491 0.139062 0.530213 0.037 Uiso 1 1 calc R U . . .
C4 C 0.46149(8) 0.14499(7) 0.53808(7) 0.0307(3) Uani 1 1 d . . . . .
C5 C 0.38896(8) 0.18224(7) 0.51250(7) 0.0299(3) Uani 1 1 d . . . . .
H5 H 0.337148 0.169225 0.527115 0.036 Uiso 1 1 calc R U . . .
C6 C 0.39222(8) 0.23874(7) 0.46535(7) 0.0272(2) Uani 1 1 d . . . . .
C7 C 0.33016(8) 0.28744(7) 0.43215(7) 0.0270(2) Uani 1 1 d . . . . .
C8 C 0.24359(8) 0.29428(7) 0.43157(7) 0.0297(3) Uani 1 1 d . . . . .
H8 H 0.215075 0.262924 0.459112 0.036 Uiso 1 1 calc R U . . .
C9 C 0.19933(8) 0.34676(8) 0.39085(7) 0.0315(3) Uani 1 1 d . . . . .
C10 C 0.24439(8) 0.39368(8) 0.35277(7) 0.0319(3) Uani 1 1 d . . . . .
H10 H 0.214239 0.429555 0.324826 0.038 Uiso 1 1 calc R U . . .
C11 C 0.33055(8) 0.39054(7) 0.35370(7) 0.0286(3) Uani 1 1 d . . . . .
C12 C 0.37415(8) 0.33499(7) 0.39269(6) 0.0264(2) Uani 1 1 d . . . . .
C13 C 0.62738(8) 0.24271(7) 0.45134(7) 0.0295(3) Uani 1 1 d . . . . .
C14 C 0.65176(8) 0.31533(7) 0.45314(7) 0.0310(3) Uani 1 1 d . . . . .
H14 H 0.611604 0.351988 0.458269 0.037 Uiso 1 1 calc R U . . .
C15 C 0.73430(8) 0.33545(8) 0.44754(7) 0.0330(3) Uani 1 1 d . . . . .
C16 C 0.79070(9) 0.28085(8) 0.43760(8) 0.0358(3) Uani 1 1 d . . . . .
H16 H 0.846896 0.293801 0.433850 0.043 Uiso 1 1 calc R U . . .
C17 C 0.76812(9) 0.20756(8) 0.43287(7) 0.0338(3) Uani 1 1 d . . . . .
C18 C 0.68620(9) 0.18927(8) 0.44036(7) 0.0333(3) Uani 1 1 d . . . . .
H18 H 0.669761 0.139669 0.437988 0.040 Uiso 1 1 calc R U . . .
C19 C 0.75950(9) 0.41595(8) 0.45303(9) 0.0392(3) Uani 1 1 d . . . . .
C20 C 0.73602(12) 0.44865(10) 0.51954(10) 0.0535(4) Uani 1 1 d . . . . .
H20A H 0.748119 0.500860 0.520640 0.080 Uiso 1 1 calc R U . . .
H20B H 0.768619 0.425011 0.559123 0.080 Uiso 1 1 calc R U . . .
H20C H 0.676290 0.441044 0.521496 0.080 Uiso 1 1 calc R U . . .
C21 C 0.71270(12) 0.45705(10) 0.39193(10) 0.0531(4) Uani 1 1 d . . . . .
H21A H 0.730112 0.438720 0.349110 0.080 Uiso 1 1 calc R U . . .
H21B H 0.725578 0.508999 0.396538 0.080 Uiso 1 1 calc R U . . .
H21C H 0.652410 0.449752 0.390974 0.080 Uiso 1 1 calc R U . . .
C22 C 0.85274(11) 0.42750(10) 0.45107(12) 0.0585(5) Uani 1 1 d . . . . .
H22A H 0.868040 0.408112 0.407901 0.088 Uiso 1 1 calc R U . . .
H22B H 0.884694 0.402240 0.489986 0.088 Uiso 1 1 calc R U . . .
H22C H 0.865401 0.479584 0.454054 0.088 Uiso 1 1 calc R U . . .
C23 C 0.83459(9) 0.15096(9) 0.42058(8) 0.0386(3) Uani 1 1 d . . . . .
C24 C 0.87108(11) 0.16899(11) 0.35440(9) 0.0507(4) Uani 1 1 d . . . . .
H24A H 0.826281 0.168785 0.315433 0.076 Uiso 1 1 calc R U . . .
H24B H 0.913176 0.132556 0.346781 0.076 Uiso 1 1 calc R U . . .
H24C H 0.897130 0.217167 0.358618 0.076 Uiso 1 1 calc R U . . .
C25 C 0.90549(11) 0.15291(11) 0.48095(10) 0.0505(4) Uani 1 1 d . . . . .
H25A H 0.948283 0.117189 0.473181 0.076 Uiso 1 1 calc R U . . .
H25B H 0.883097 0.141230 0.523711 0.076 Uiso 1 1 calc R U . . .
H25C H 0.930372 0.201569 0.484525 0.076 Uiso 1 1 calc R U . . .
C26 C 0.79932(12) 0.07388(10) 0.41452(11) 0.0538(4) Uani 1 1 d . . . . .
H26A H 0.755847 0.070954 0.374683 0.081 Uiso 1 1 calc R U . . .
H26B H 0.775222 0.061647 0.456370 0.081 Uiso 1 1 calc R U . . .
H26C H 0.844268 0.039581 0.408603 0.081 Uiso 1 1 calc R U . . .
C27 C 0.45924(17) 0.08830(17) 0.59534(17) 0.0364(3) Uani 0.859(7) 1 d D U P B 1
C28 C 0.54560(15) 0.05924(19) 0.62335(18) 0.0587(8) Uani 0.859(7) 1 d D U P B 1
H28A H 0.569907 0.034445 0.586468 0.088 Uiso 0.859(7) 1 calc R U P B 1
H28B H 0.540572 0.024883 0.660762 0.088 Uiso 0.859(7) 1 calc R U P B 1
H28C H 0.581801 0.099714 0.640810 0.088 Uiso 0.859(7) 1 calc R U P B 1
C29 C 0.4039(3) 0.02465(18) 0.56816(18) 0.0689(10) Uani 0.859(7) 1 d D U P B 1
H29A H 0.348570 0.042770 0.549191 0.103 Uiso 0.859(7) 1 calc R U P B 1
H29B H 0.398413 -0.009278 0.605814 0.103 Uiso 0.859(7) 1 calc R U P B 1
H29C H 0.429323 -0.000453 0.532022 0.103 Uiso 0.859(7) 1 calc R U P B 1
C30 C 0.4228(3) 0.12277(16) 0.65546(14) 0.0607(8) Uani 0.859(7) 1 d D U P B 1
H30A H 0.365128 0.138066 0.640302 0.091 Uiso 0.859(7) 1 calc R U P B 1
H30B H 0.456383 0.165151 0.671962 0.091 Uiso 0.859(7) 1 calc R U P B 1
H30C H 0.423414 0.087268 0.692766 0.091 Uiso 0.859(7) 1 calc R U P B 1
C27B C 0.4589(9) 0.0845(10) 0.5918(10) 0.0364(3) Uani 0.141(7) 1 d D U P B 2
C28B C 0.5294(10) 0.0293(10) 0.5913(10) 0.058(3) Uani 0.141(7) 1 d D U P B 2
H28D H 0.522756 0.003625 0.547077 0.088 Uiso 0.141(7) 1 calc R U P B 2
H28E H 0.527312 -0.005771 0.628609 0.088 Uiso 0.141(7) 1 calc R U P B 2
H28F H 0.583319 0.054523 0.597691 0.088 Uiso 0.141(7) 1 calc R U P B 2
C29B C 0.3760(10) 0.0436(11) 0.5842(10) 0.057(3) Uani 0.141(7) 1 d D U P B 2
H29D H 0.330964 0.077147 0.591661 0.086 Uiso 0.141(7) 1 calc R U P B 2
H29E H 0.379041 0.004322 0.618150 0.086 Uiso 0.141(7) 1 calc R U P B 2
H29F H 0.364869 0.023049 0.537764 0.086 Uiso 0.141(7) 1 calc R U P B 2
C30B C 0.4683(15) 0.1235(9) 0.6608(8) 0.060(3) Uani 0.141(7) 1 d D U P B 2
H30D H 0.524834 0.143686 0.670605 0.090 Uiso 0.141(7) 1 calc R U P B 2
H30E H 0.458901 0.089007 0.697089 0.090 Uiso 0.141(7) 1 calc R U P B 2
H30F H 0.427281 0.162914 0.659227 0.090 Uiso 0.141(7) 1 calc R U P B 2
C31 C 0.1030(3) 0.3531(2) 0.38523(19) 0.0400(4) Uani 0.773(8) 1 d D U P C 1
C32 C 0.06505(19) 0.3234(3) 0.31556(16) 0.0664(10) Uani 0.773(8) 1 d D U P C 1
H32A H 0.086024 0.351349 0.278891 0.100 Uiso 0.773(8) 1 calc R U P C 1
H32B H 0.004039 0.327593 0.311051 0.100 Uiso 0.773(8) 1 calc R U P C 1
H32C H 0.080640 0.272236 0.311906 0.100 Uiso 0.773(8) 1 calc R U P C 1
C33 C 0.06763(15) 0.3097(2) 0.44049(16) 0.0558(9) Uani 0.773(8) 1 d D U P C 1
H33A H 0.007195 0.317862 0.436844 0.084 Uiso 0.773(8) 1 calc R U P C 1
H33B H 0.094226 0.325449 0.485923 0.084 Uiso 0.773(8) 1 calc R U P C 1
H33C H 0.078584 0.257924 0.434403 0.084 Uiso 0.773(8) 1 calc R U P C 1
C34 C 0.0771(3) 0.4325(2) 0.3907(4) 0.0860(15) Uani 0.773(8) 1 d D U P C 1
H34A H 0.099580 0.461106 0.355208 0.129 Uiso 0.773(8) 1 calc R U P C 1
H34B H 0.099187 0.451368 0.436249 0.129 Uiso 0.773(8) 1 calc R U P C 1
H34C H 0.016005 0.435956 0.384226 0.129 Uiso 0.773(8) 1 calc R U P C 1
C31B C 0.1067(11) 0.3571(6) 0.3871(6) 0.0400(4) Uani 0.227(8) 1 d D U P C 2
C32B C 0.0640(7) 0.2968(7) 0.3425(9) 0.075(3) Uani 0.227(8) 1 d D U P C 2
H32D H 0.084192 0.297210 0.297520 0.113 Uiso 0.227(8) 1 calc R U P C 2
H32E H 0.003411 0.304606 0.336337 0.113 Uiso 0.227(8) 1 calc R U P C 2
H32F H 0.076904 0.249818 0.364885 0.113 Uiso 0.227(8) 1 calc R U P C 2
C33B C 0.0813(7) 0.3524(9) 0.4587(6) 0.067(3) Uani 0.227(8) 1 d D U P C 2
H33D H 0.020440 0.357190 0.455837 0.100 Uiso 0.227(8) 1 calc R U P C 2
H33E H 0.108313 0.391606 0.487272 0.100 Uiso 0.227(8) 1 calc R U P C 2
H33F H 0.098667 0.305362 0.479256 0.100 Uiso 0.227(8) 1 calc R U P C 2
C34B C 0.0745(8) 0.4293(7) 0.3554(7) 0.054(2) Uani 0.227(8) 1 d D U P C 2
H34D H 0.085709 0.431847 0.307590 0.081 Uiso 0.227(8) 1 calc R U P C 2
H34E H 0.102919 0.469547 0.381645 0.081 Uiso 0.227(8) 1 calc R U P C 2
H34F H 0.014122 0.432923 0.356771 0.081 Uiso 0.227(8) 1 calc R U P C 2
C35 C 0.37221(8) 0.44842(7) 0.31728(7) 0.0288(3) Uani 1 1 d . . . . .
C36 C 0.34410(9) 0.46513(7) 0.24857(7) 0.0320(3) Uani 1 1 d . . . . .
H36 H 0.304130 0.434384 0.222974 0.038 Uiso 1 1 calc R U . . .
C37 C 0.37355(9) 0.52606(8) 0.21675(7) 0.0334(3) Uani 1 1 d . . . . .
C38 C 0.43197(9) 0.56980(8) 0.25605(7) 0.0344(3) Uani 1 1 d . . . . .
H38 H 0.452387 0.611555 0.235171 0.041 Uiso 1 1 calc R U . . .
C39 C 0.46198(8) 0.55506(7) 0.32488(7) 0.0305(3) Uani 1 1 d . . . . .
C40 C 0.43287(8) 0.49279(7) 0.35421(7) 0.0298(3) Uani 1 1 d . . . . .
H40 H 0.454513 0.480146 0.400084 0.036 Uiso 1 1 calc R U . . .
C41 C 0.3333(5) 0.5452(4) 0.1430(6) 0.0397(6) Uani 0.443(5) 1 d D U P D 1
C42 C 0.4036(4) 0.5587(5) 0.0997(3) 0.0758(18) Uani 0.443(5) 1 d D U P D 1
H42A H 0.433187 0.513009 0.094055 0.114 Uiso 0.443(5) 1 calc R U P D 1
H42B H 0.442687 0.594393 0.122793 0.114 Uiso 0.443(5) 1 calc R U P D 1
H42C H 0.380012 0.577247 0.054433 0.114 Uiso 0.443(5) 1 calc R U P D 1
C43 C 0.2737(5) 0.4887(3) 0.1083(4) 0.0587(15) Uani 0.443(5) 1 d D U P D 1
H43A H 0.248766 0.506772 0.063180 0.088 Uiso 0.443(5) 1 calc R U P D 1
H43B H 0.229379 0.479254 0.136839 0.088 Uiso 0.443(5) 1 calc R U P D 1
H43C H 0.304232 0.443634 0.102419 0.088 Uiso 0.443(5) 1 calc R U P D 1
C44 C 0.2835(4) 0.6151(3) 0.1451(3) 0.0701(17) Uani 0.443(5) 1 d D U P D 1
H44A H 0.264157 0.631212 0.098079 0.105 Uiso 0.443(5) 1 calc R U P D 1
H44B H 0.319015 0.652732 0.169236 0.105 Uiso 0.443(5) 1 calc R U P D 1
H44C H 0.235129 0.606417 0.169455 0.105 Uiso 0.443(5) 1 calc R U P D 1
C41B C 0.3478(4) 0.5454(3) 0.1409(4) 0.0397(6) Uani 0.557(5) 1 d D U P D 2
C42B C 0.4087(3) 0.5087(3) 0.0977(2) 0.0686(12) Uani 0.557(5) 1 d D U P D 2
H42D H 0.392903 0.520928 0.049088 0.103 Uiso 0.557(5) 1 calc R U P D 2
H42E H 0.406411 0.455933 0.103646 0.103 Uiso 0.557(5) 1 calc R U P D 2
H42F H 0.465581 0.525992 0.112877 0.103 Uiso 0.557(5) 1 calc R U P D 2
C43B C 0.2601(4) 0.5186(4) 0.1186(4) 0.095(2) Uani 0.557(5) 1 d D U P D 2
H43D H 0.243639 0.530287 0.069958 0.143 Uiso 0.557(5) 1 calc R U P D 2
H43E H 0.221651 0.542241 0.146369 0.143 Uiso 0.557(5) 1 calc R U P D 2
H43F H 0.258033 0.465843 0.125047 0.143 Uiso 0.557(5) 1 calc R U P D 2
C44B C 0.3523(3) 0.62605(18) 0.12632(18) 0.0633(13) Uani 0.557(5) 1 d D U P D 2
H44D H 0.328219 0.635638 0.078629 0.095 Uiso 0.557(5) 1 calc R U P D 2
H44E H 0.410777 0.641839 0.133337 0.095 Uiso 0.557(5) 1 calc R U P D 2
H44F H 0.320753 0.652850 0.157567 0.095 Uiso 0.557(5) 1 calc R U P D 2
C45 C 0.51892(9) 0.61017(8) 0.36686(7) 0.0343(3) Uani 1 1 d . . . . .
C46 C 0.46930(12) 0.68081(9) 0.37212(10) 0.0479(4) Uani 1 1 d . . . . .
H46A H 0.450777 0.699565 0.325836 0.072 Uiso 1 1 calc R U . . .
H46B H 0.505021 0.716944 0.398341 0.072 Uiso 1 1 calc R U . . .
H46C H 0.420473 0.670967 0.395520 0.072 Uiso 1 1 calc R U . . .
C47 C 0.59578(11) 0.62664(10) 0.33126(9) 0.0498(4) Uani 1 1 d . . . . .
H47A H 0.624772 0.581175 0.323548 0.075 Uiso 1 1 calc R U . . .
H47B H 0.633645 0.658875 0.360447 0.075 Uiso 1 1 calc R U . . .
H47C H 0.578090 0.650400 0.287001 0.075 Uiso 1 1 calc R U . . .
C48 C 0.54715(10) 0.58411(9) 0.44029(8) 0.0403(3) Uani 1 1 d . . . . .
H48A H 0.574893 0.536859 0.438960 0.060 Uiso 1 1 calc R U . . .
H48B H 0.498404 0.579357 0.464905 0.060 Uiso 1 1 calc R U . . .
H48C H 0.586263 0.619429 0.464080 0.060 Uiso 1 1 calc R U . . .
C49 C 0.58780(13) 0.42244(11) 0.21895(11) 0.0579(5) Uani 1 1 d . . . . .
H49A H 0.531058 0.429742 0.195234 0.087 Uiso 1 1 calc R U . . .
H49B H 0.624453 0.460893 0.205583 0.087 Uiso 1 1 calc R U . . .
H49C H 0.586944 0.424083 0.268794 0.087 Uiso 1 1 calc R U . . .
C50 C 0.63449(16) 0.33551(15) 0.09949(11) 0.0750(7) Uani 1 1 d . . . . .
H50A H 0.655127 0.289200 0.083692 0.113 Uiso 1 1 calc R U . . .
H50B H 0.672719 0.374659 0.090422 0.113 Uiso 1 1 calc R U . . .
H50C H 0.578757 0.345367 0.074864 0.113 Uiso 1 1 calc R U . . .
C51 C 0.73839(12) 0.32282(13) 0.23852(12) 0.0634(5) Uani 1 1 d . . . . .
H51A H 0.765925 0.281135 0.220012 0.095 Uiso 1 1 calc R U . . .
H51B H 0.737587 0.316047 0.287992 0.095 Uiso 1 1 calc R U . . .
H51C H 0.769119 0.367348 0.230768 0.095 Uiso 1 1 calc R U . . .
C55 C 0.33217(15) 0.28547(12) 0.14965(10) 0.0632(5) Uani 1 1 d . . . . .
H55A H 0.379735 0.268511 0.126744 0.076 Uiso 1 1 calc R U . . .
H55B H 0.317920 0.335741 0.134364 0.076 Uiso 1 1 calc R U . . .
C56 C 0.2585(2) 0.23645(18) 0.13261(14) 0.0968(9) Uani 1 1 d . . . . .
H56A H 0.262938 0.208574 0.090073 0.116 Uiso 1 1 calc R U . . .
H56B H 0.205777 0.264633 0.126372 0.116 Uiso 1 1 calc R U . . .
C57 C 0.26180(17) 0.18662(14) 0.19374(12) 0.0763(7) Uani 1 1 d . . . . .
H57A H 0.205737 0.167390 0.199092 0.092 Uiso 1 1 calc R U . . .
H57B H 0.300637 0.145561 0.190246 0.092 Uiso 1 1 calc R U . . .
C58 C 0.29340(14) 0.23649(13) 0.25126(11) 0.0668(6) Uani 1 1 d . . . . .
H58A H 0.247202 0.265622 0.265731 0.080 Uiso 1 1 calc R U . . .
H58B H 0.320616 0.208753 0.291348 0.080 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 N2 2.2579(14) . ?
Ca1 O1 2.3193(13) . ?
Ca1 N1 2.3243(11) . ?
Ca1 C49 2.8880(19) . ?
Ca1 C12 2.9072(13) . ?
Ca1 C35 2.9286(13) . ?
Ca1 C11 3.1278(14) . ?
Ca1 Si1 3.1720(5) . ?
Ca1 Si2 3.451(9) . ?
Ca1 Si2B 3.518(10) . ?
Si1 N2 1.6793(15) . ?
Si1 C50 1.874(2) . ?
Si1 C51 1.874(2) . ?
Si1 C49 1.904(2) . ?
Si2 N2 1.700(10) . ?
Si2 C52 1.867(6) . ?
Si2 C53 1.869(6) . ?
Si2 C54 1.882(6) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
Si2B N2 1.682(11) . ?
Si2B C54B 1.864(6) . ?
Si2B C53B 1.872(6) . ?
Si2B C52B 1.873(6) . ?
C52B H52D 0.9800 . ?
C52B H52E 0.9800 . ?
C52B H52F 0.9800 . ?
C53B H53D 0.9800 . ?
C53B H53E 0.9800 . ?
C53B H53F 0.9800 . ?
C54B H54D 0.9800 . ?
C54B H54E 0.9800 . ?
C54B H54F 0.9800 . ?
O1 C55 1.442(2) . ?
O1 C58 1.448(2) . ?
N1 C1 1.3910(16) . ?
N1 C12 1.3920(16) . ?
C1 C2 1.4127(18) . ?
C1 C6 1.4230(17) . ?
C2 C3 1.3957(19) . ?
C2 C13 1.4898(18) . ?
C3 C4 1.4052(19) . ?
C3 H3 0.9500 . ?
C4 C5 1.3915(19) . ?
C4 C27 1.537(4) . ?
C4 C27B 1.54(2) . ?
C5 C6 1.3971(18) . ?
C5 H5 0.9500 . ?
C6 C7 1.4344(18) . ?
C7 C8 1.4015(17) . ?
C7 C12 1.4191(17) . ?
C8 C9 1.3890(19) . ?
C8 H8 0.9500 . ?
C9 C10 1.4057(19) . ?
C9 C31B 1.500(18) . ?
C9 C31 1.548(5) . ?
C10 C11 1.3896(18) . ?
C10 H10 0.9500 . ?
C11 C12 1.4080(18) . ?
C11 C35 1.4912(18) . ?
C13 C14 1.3921(19) . ?
C13 C18 1.4032(19) . ?
C14 C15 1.4011(18) . ?
C14 H14 0.9500 . ?
C15 C16 1.387(2) . ?
C15 C19 1.536(2) . ?
C16 C17 1.397(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.3908(19) . ?
C17 C23 1.537(2) . ?
C18 H18 0.9500 . ?
C19 C22 1.525(2) . ?
C19 C20 1.529(2) . ?
C19 C21 1.529(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 C26 1.527(2) . ?
C23 C24 1.531(2) . ?
C23 C25 1.534(2) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 C30 1.524(3) . ?
C27 C29 1.525(3) . ?
C27 C28 1.526(3) . ?
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 . ?
C27B C30B 1.521(9) . ?
C27B C29B 1.525(9) . ?
C27B C28B 1.526(9) . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 0.9800 . ?
C31 C33 1.517(4) . ?
C31 C32 1.523(4) . ?
C31 C34 1.528(4) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C31B C33B 1.517(9) . ?
C31B C32B 1.519(9) . ?
C31B C34B 1.529(9) . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
C33B H33D 0.9800 . ?
C33B H33E 0.9800 . ?
C33B H33F 0.9800 . ?
C34B H34D 0.9800 . ?
C34B H34E 0.9800 . ?
C34B H34F 0.9800 . ?
C35 C36 1.3979(19) . ?
C35 C40 1.4007(18) . ?
C36 C37 1.3968(19) . ?
C36 H36 0.9500 . ?
C37 C38 1.392(2) . ?
C37 C41B 1.533(9) . ?
C37 C41 1.546(11) . ?
C38 C39 1.3990(19) . ?
C38 H38 0.9500 . ?
C39 C40 1.3915(18) . ?
C39 C45 1.5331(19) . ?
C40 H40 0.9500 . ?
C41 C43 1.515(7) . ?
C41 C44 1.521(6) . ?
C41 C42 1.525(7) . ?
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 . ?
C41B C43B 1.507(6) . ?
C41B C44B 1.515(6) . ?
C41B C42B 1.535(6) . ?
C42B H42D 0.9800 . ?
C42B H42E 0.9800 . ?
C42B H42F 0.9800 . ?
C43B H43D 0.9800 . ?
C43B H43E 0.9800 . ?
C43B H43F 0.9800 . ?
C44B H44D 0.9800 . ?
C44B H44E 0.9800 . ?
C44B H44F 0.9800 . ?
C45 C48 1.529(2) . ?
C45 C47 1.532(2) . ?
C45 C46 1.537(2) . ?
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 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C55 C56 1.495(3) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.505(4) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.491(3) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 H58A 0.9900 . ?
C58 H58B 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
N2 Ca1 O1 95.97(5) . . ?
N2 Ca1 N1 131.31(5) . . ?
O1 Ca1 N1 103.96(4) . . ?
N2 Ca1 C49 66.50(6) . . ?
O1 Ca1 C49 123.07(6) . . ?
N1 Ca1 C49 128.87(5) . . ?
N2 Ca1 C12 151.98(5) . . ?
O1 Ca1 C12 81.18(4) . . ?
N1 Ca1 C12 28.15(4) . . ?
C49 Ca1 C12 137.67(5) . . ?
N2 Ca1 C35 155.94(5) . . ?
O1 Ca1 C35 84.37(4) . . ?
N1 Ca1 C35 71.15(4) . . ?
C49 Ca1 C35 93.11(5) . . ?
C12 Ca1 C35 51.95(4) . . ?
N2 Ca1 C11 168.46(5) . . ?
O1 Ca1 C11 72.68(4) . . ?
N1 Ca1 C11 52.43(4) . . ?
C49 Ca1 C11 121.18(5) . . ?
C12 Ca1 C11 26.66(3) . . ?
C35 Ca1 C11 28.26(3) . . ?
N2 Ca1 Si1 30.52(4) . . ?
O1 Ca1 Si1 114.36(3) . . ?
N1 Ca1 Si1 137.26(3) . . ?
C49 Ca1 Si1 36.24(4) . . ?
C12 Ca1 Si1 164.24(3) . . ?
C35 Ca1 Si1 128.94(3) . . ?
C11 Ca1 Si1 157.20(3) . . ?
N2 Ca1 Si2 25.06(15) . . ?
O1 Ca1 Si2 82.68(14) . . ?
N1 Ca1 Si2 114.91(14) . . ?
C49 Ca1 Si2 91.54(15) . . ?
C12 Ca1 Si2 128.18(14) . . ?
C35 Ca1 Si2 166.73(14) . . ?
C11 Ca1 Si2 146.19(15) . . ?
Si1 Ca1 Si2 55.43(14) . . ?
N2 Ca1 Si2B 22.80(17) . . ?
O1 Ca1 Si2B 82.18(15) . . ?
N1 Ca1 Si2B 118.02(16) . . ?
C49 Ca1 Si2B 89.26(17) . . ?
C12 Ca1 Si2B 130.94(17) . . ?
C35 Ca1 Si2B 165.28(14) . . ?
C11 Ca1 Si2B 147.82(17) . . ?
Si1 Ca1 Si2B 53.30(17) . . ?
N2 Si1 C50 115.94(10) . . ?
N2 Si1 C51 114.44(9) . . ?
C50 Si1 C51 107.11(11) . . ?
N2 Si1 C49 106.28(8) . . ?
C50 Si1 C49 105.83(11) . . ?
C51 Si1 C49 106.53(10) . . ?
N2 Si1 Ca1 43.06(5) . . ?
C50 Si1 Ca1 133.04(8) . . ?
C51 Si1 Ca1 119.83(7) . . ?
C49 Si1 Ca1 63.73(6) . . ?
N2 Si2 C52 113.2(6) . . ?
N2 Si2 C53 115.0(5) . . ?
C52 Si2 C53 106.3(5) . . ?
N2 Si2 C54 109.8(5) . . ?
C52 Si2 C54 105.8(5) . . ?
C53 Si2 C54 106.2(4) . . ?
N2 Si2 Ca1 34.23(17) . . ?
C52 Si2 Ca1 118.9(5) . . ?
C53 Si2 Ca1 132.6(4) . . ?
C54 Si2 Ca1 76.0(4) . . ?
Si2 C52 H52A 109.5 . . ?
Si2 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
Si2 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
Si2 C53 H53A 109.5 . . ?
Si2 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
Si2 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
Si2 C54 H54A 109.5 . . ?
Si2 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
Si2 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N2 Si2B C54B 108.7(6) . . ?
N2 Si2B C53B 114.3(6) . . ?
C54B Si2B C53B 107.2(5) . . ?
N2 Si2B C52B 113.7(6) . . ?
C54B Si2B C52B 107.5(6) . . ?
C53B Si2B C52B 105.1(5) . . ?
N2 Si2B Ca1 31.3(2) . . ?
C54B Si2B Ca1 81.0(5) . . ?
C53B Si2B Ca1 139.3(5) . . ?
C52B Si2B Ca1 110.2(5) . . ?
Si2B C52B H52D 109.5 . . ?
Si2B C52B H52E 109.5 . . ?
H52D C52B H52E 109.5 . . ?
Si2B C52B H52F 109.5 . . ?
H52D C52B H52F 109.5 . . ?
H52E C52B H52F 109.5 . . ?
Si2B C53B H53D 109.5 . . ?
Si2B C53B H53E 109.5 . . ?
H53D C53B H53E 109.5 . . ?
Si2B C53B H53F 109.5 . . ?
H53D C53B H53F 109.5 . . ?
H53E C53B H53F 109.5 . . ?
Si2B C54B H54D 109.5 . . ?
Si2B C54B H54E 109.5 . . ?
H54D C54B H54E 109.5 . . ?
Si2B C54B H54F 109.5 . . ?
H54D C54B H54F 109.5 . . ?
H54E C54B H54F 109.5 . . ?
C55 O1 C58 108.53(15) . . ?
C55 O1 Ca1 123.83(12) . . ?
C58 O1 Ca1 126.67(12) . . ?
C1 N1 C12 104.12(10) . . ?
C1 N1 Ca1 131.63(9) . . ?
C12 N1 Ca1 99.89(8) . . ?
Si1 N2 Si2B 127.6(3) . . ?
Si1 N2 Si2 132.2(3) . . ?
Si1 N2 Ca1 106.42(7) . . ?
Si2B N2 Ca1 125.9(3) . . ?
Si2 N2 Ca1 120.7(3) . . ?
N1 C1 C2 128.55(11) . . ?
N1 C1 C6 112.16(11) . . ?
C2 C1 C6 119.29(12) . . ?
C3 C2 C1 117.18(12) . . ?
C3 C2 C13 118.77(12) . . ?
C1 C2 C13 123.80(12) . . ?
C2 C3 C4 124.33(12) . . ?
C2 C3 H3 117.8 . . ?
C4 C3 H3 117.8 . . ?
C5 C4 C3 117.72(12) . . ?
C5 C4 C27 119.86(15) . . ?
C3 C4 C27 122.22(15) . . ?
C5 C4 C27B 120.4(6) . . ?
C3 C4 C27B 121.9(5) . . ?
C4 C5 C6 120.11(12) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C5 C6 C1 121.33(12) . . ?
C5 C6 C7 132.86(12) . . ?
C1 C6 C7 105.78(11) . . ?
C8 C7 C12 120.69(12) . . ?
C8 C7 C6 134.05(12) . . ?
C12 C7 C6 105.25(11) . . ?
C9 C8 C7 120.22(12) . . ?
C9 C8 H8 119.9 . . ?
C7 C8 H8 119.9 . . ?
C8 C9 C10 118.01(12) . . ?
C8 C9 C31B 123.4(4) . . ?
C10 C9 C31B 118.6(4) . . ?
C8 C9 C31 121.88(17) . . ?
C10 C9 C31 120.09(17) . . ?
C11 C10 C9 123.70(13) . . ?
C11 C10 H10 118.1 . . ?
C9 C10 H10 118.1 . . ?
C10 C11 C12 117.68(12) . . ?
C10 C11 C35 118.56(12) . . ?
C12 C11 C35 123.65(11) . . ?
C10 C11 Ca1 145.47(9) . . ?
C12 C11 Ca1 67.90(7) . . ?
C35 C11 Ca1 68.43(7) . . ?
N1 C12 C11 127.74(11) . . ?
N1 C12 C7 112.65(11) . . ?
C11 C12 C7 119.59(11) . . ?
N1 C12 Ca1 51.96(6) . . ?
C11 C12 Ca1 85.44(8) . . ?
C7 C12 Ca1 139.12(9) . . ?
C14 C13 C18 118.80(12) . . ?
C14 C13 C2 120.48(12) . . ?
C18 C13 C2 120.48(12) . . ?
C13 C14 C15 121.35(12) . . ?
C13 C14 H14 119.3 . . ?
C15 C14 H14 119.3 . . ?
C16 C15 C14 117.93(13) . . ?
C16 C15 C19 122.40(12) . . ?
C14 C15 C19 119.67(12) . . ?
C15 C16 C17 122.57(13) . . ?
C15 C16 H16 118.7 . . ?
C17 C16 H16 118.7 . . ?
C18 C17 C16 118.03(13) . . ?
C18 C17 C23 123.07(13) . . ?
C16 C17 C23 118.90(13) . . ?
C17 C18 C13 121.25(13) . . ?
C17 C18 H18 119.4 . . ?
C13 C18 H18 119.4 . . ?
C22 C19 C20 108.87(15) . . ?
C22 C19 C21 107.33(15) . . ?
C20 C19 C21 108.75(14) . . ?
C22 C19 C15 112.68(13) . . ?
C20 C19 C15 110.25(13) . . ?
C21 C19 C15 108.86(13) . . ?
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 . . ?
C26 C23 C24 108.45(15) . . ?
C26 C23 C25 108.31(15) . . ?
C24 C23 C25 108.53(14) . . ?
C26 C23 C17 112.39(13) . . ?
C24 C23 C17 109.93(13) . . ?
C25 C23 C17 109.15(13) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C30 C27 C29 108.8(3) . . ?
C30 C27 C28 107.2(2) . . ?
C29 C27 C28 108.7(3) . . ?
C30 C27 C4 109.4(2) . . ?
C29 C27 C4 109.6(2) . . ?
C28 C27 C4 113.1(2) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C30B C27B C29B 107.7(12) . . ?
C30B C27B C28B 109.5(12) . . ?
C29B C27B C28B 108.4(12) . . ?
C30B C27B C4 105.1(12) . . ?
C29B C27B C4 113.1(12) . . ?
C28B C27B C4 112.9(12) . . ?
C27B C28B H28D 109.5 . . ?
C27B C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
C27B C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C27B C29B H29D 109.5 . . ?
C27B C29B H29E 109.5 . . ?
H29D C29B H29E 109.5 . . ?
C27B C29B H29F 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
C27B C30B H30D 109.5 . . ?
C27B C30B H30E 109.5 . . ?
H30D C30B H30E 109.5 . . ?
C27B C30B H30F 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
C33 C31 C32 107.9(3) . . ?
C33 C31 C34 108.7(3) . . ?
C32 C31 C34 108.9(3) . . ?
C33 C31 C9 112.3(3) . . ?
C32 C31 C9 108.6(3) . . ?
C34 C31 C9 110.4(3) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C9 C31B C33B 109.7(9) . . ?
C9 C31B C32B 108.0(9) . . ?
C33B C31B C32B 109.5(10) . . ?
C9 C31B C34B 114.4(10) . . ?
C33B C31B C34B 107.8(9) . . ?
C32B C31B C34B 107.3(10) . . ?
C31B C32B H32D 109.5 . . ?
C31B C32B H32E 109.5 . . ?
H32D C32B H32E 109.5 . . ?
C31B C32B H32F 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
C31B C33B H33D 109.5 . . ?
C31B C33B H33E 109.5 . . ?
H33D C33B H33E 109.5 . . ?
C31B C33B H33F 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
C31B C34B H34D 109.5 . . ?
C31B C34B H34E 109.5 . . ?
H34D C34B H34E 109.5 . . ?
C31B C34B H34F 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
C36 C35 C40 119.05(12) . . ?
C36 C35 C11 120.63(12) . . ?
C40 C35 C11 119.81(12) . . ?
C36 C35 Ca1 93.54(8) . . ?
C40 C35 Ca1 100.28(8) . . ?
C11 C35 Ca1 83.31(7) . . ?
C37 C36 C35 121.40(13) . . ?
C37 C36 H36 119.3 . . ?
C35 C36 H36 119.3 . . ?
C38 C37 C36 117.53(13) . . ?
C38 C37 C41B 118.7(2) . . ?
C36 C37 C41B 123.7(2) . . ?
C38 C37 C41 123.8(3) . . ?
C36 C37 C41 118.4(3) . . ?
C37 C38 C39 123.00(13) . . ?
C37 C38 H38 118.5 . . ?
C39 C38 H38 118.5 . . ?
C40 C39 C38 117.76(12) . . ?
C40 C39 C45 122.27(12) . . ?
C38 C39 C45 119.76(12) . . ?
C39 C40 C35 121.16(12) . . ?
C39 C40 H40 119.4 . . ?
C35 C40 H40 119.4 . . ?
C43 C41 C44 106.6(6) . . ?
C43 C41 C42 109.7(7) . . ?
C44 C41 C42 108.2(6) . . ?
C43 C41 C37 115.3(6) . . ?
C44 C41 C37 109.0(6) . . ?
C42 C41 C37 107.9(5) . . ?
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 . . ?
C43B C41B C44B 109.4(5) . . ?
C43B C41B C37 109.2(5) . . ?
C44B C41B C37 113.4(5) . . ?
C43B C41B C42B 110.0(6) . . ?
C44B C41B C42B 106.0(5) . . ?
C37 C41B C42B 108.8(4) . . ?
C41B C42B H42D 109.5 . . ?
C41B C42B H42E 109.5 . . ?
H42D C42B H42E 109.5 . . ?
C41B C42B H42F 109.5 . . ?
H42D C42B H42F 109.5 . . ?
H42E C42B H42F 109.5 . . ?
C41B C43B H43D 109.5 . . ?
C41B C43B H43E 109.5 . . ?
H43D C43B H43E 109.5 . . ?
C41B C43B H43F 109.5 . . ?
H43D C43B H43F 109.5 . . ?
H43E C43B H43F 109.5 . . ?
C41B C44B H44D 109.5 . . ?
C41B C44B H44E 109.5 . . ?
H44D C44B H44E 109.5 . . ?
C41B C44B H44F 109.5 . . ?
H44D C44B H44F 109.5 . . ?
H44E C44B H44F 109.5 . . ?
C48 C45 C47 109.45(13) . . ?
C48 C45 C39 112.41(12) . . ?
C47 C45 C39 110.48(12) . . ?
C48 C45 C46 107.15(13) . . ?
C47 C45 C46 108.88(14) . . ?
C39 C45 C46 108.35(12) . . ?
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 . . ?
Si1 C49 Ca1 80.03(7) . . ?
Si1 C49 H49A 109.5 . . ?
Ca1 C49 H49A 72.1 . . ?
Si1 C49 H49B 109.5 . . ?
Ca1 C49 H49B 168.4 . . ?
H49A C49 H49B 109.5 . . ?
Si1 C49 H49C 109.5 . . ?
Ca1 C49 H49C 60.1 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
Si1 C50 H50A 109.5 . . ?
Si1 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
Si1 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
Si1 C51 H51A 109.5 . . ?
Si1 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
Si1 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
O1 C55 C56 106.18(18) . . ?
O1 C55 H55A 110.5 . . ?
C56 C55 H55A 110.5 . . ?
O1 C55 H55B 110.5 . . ?
C56 C55 H55B 110.5 . . ?
H55A C55 H55B 108.7 . . ?
C55 C56 C57 104.26(19) . . ?
C55 C56 H56A 110.9 . . ?
C57 C56 H56A 110.9 . . ?
C55 C56 H56B 110.9 . . ?
C57 C56 H56B 110.9 . . ?
H56A C56 H56B 108.9 . . ?
C58 C57 C56 101.6(2) . . ?
C58 C57 H57A 111.5 . . ?
C56 C57 H57A 111.5 . . ?
C58 C57 H57B 111.5 . . ?
C56 C57 H57B 111.5 . . ?
H57A C57 H57B 109.3 . . ?
O1 C58 C57 104.79(17) . . ?
O1 C58 H58A 110.8 . . ?
C57 C58 H58A 110.8 . . ?
O1 C58 H58B 110.8 . . ?
C57 C58 H58B 110.8 . . ?
H58A C58 H58B 108.9 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C50 Si1 N2 Si2B 56.6(4) . . . . ?
C51 Si1 N2 Si2B -68.9(4) . . . . ?
C49 Si1 N2 Si2B 173.8(4) . . . . ?
Ca1 Si1 N2 Si2B -177.2(4) . . . . ?
C50 Si1 N2 Si2 63.1(4) . . . . ?
C51 Si1 N2 Si2 -62.4(4) . . . . ?
C49 Si1 N2 Si2 -179.7(4) . . . . ?
Ca1 Si1 N2 Si2 -170.7(4) . . . . ?
C50 Si1 N2 Ca1 -126.23(11) . . . . ?
C51 Si1 N2 Ca1 108.30(9) . . . . ?
C49 Si1 N2 Ca1 -8.97(10) . . . . ?
C54B Si2B N2 Si1 147.3(4) . . . . ?
C53B Si2B N2 Si1 27.7(7) . . . . ?
C52B Si2B N2 Si1 -93.0(6) . . . . ?
Ca1 Si2B N2 Si1 176.7(5) . . . . ?
C54B Si2B N2 Ca1 -29.4(7) . . . . ?
C53B Si2B N2 Ca1 -149.0(5) . . . . ?
C52B Si2B N2 Ca1 90.3(6) . . . . ?
C52 Si2 N2 Si1 -82.7(6) . . . . ?
C53 Si2 N2 Si1 39.7(6) . . . . ?
C54 Si2 N2 Si1 159.4(4) . . . . ?
Ca1 Si2 N2 Si1 169.6(4) . . . . ?
C52 Si2 N2 Ca1 107.7(5) . . . . ?
C53 Si2 N2 Ca1 -129.9(5) . . . . ?
C54 Si2 N2 Ca1 -10.2(6) . . . . ?
C12 N1 C1 C2 -178.24(13) . . . . ?
Ca1 N1 C1 C2 64.34(18) . . . . ?
C12 N1 C1 C6 1.46(14) . . . . ?
Ca1 N1 C1 C6 -115.96(11) . . . . ?
N1 C1 C2 C3 179.02(13) . . . . ?
C6 C1 C2 C3 -0.66(19) . . . . ?
N1 C1 C2 C13 4.8(2) . . . . ?
C6 C1 C2 C13 -174.84(12) . . . . ?
C1 C2 C3 C4 -0.8(2) . . . . ?
C13 C2 C3 C4 173.66(13) . . . . ?
C2 C3 C4 C5 1.8(2) . . . . ?
C2 C3 C4 C27 -173.06(17) . . . . ?
C2 C3 C4 C27B -177.3(7) . . . . ?
C3 C4 C5 C6 -1.2(2) . . . . ?
C27 C4 C5 C6 173.74(16) . . . . ?
C27B C4 C5 C6 177.9(7) . . . . ?
C4 C5 C6 C1 -0.2(2) . . . . ?
C4 C5 C6 C7 -177.90(14) . . . . ?
N1 C1 C6 C5 -178.57(12) . . . . ?
C2 C1 C6 C5 1.16(19) . . . . ?
N1 C1 C6 C7 -0.31(15) . . . . ?
C2 C1 C6 C7 179.42(12) . . . . ?
C5 C6 C7 C8 -4.0(3) . . . . ?
C1 C6 C7 C8 178.05(14) . . . . ?
C5 C6 C7 C12 177.02(14) . . . . ?
C1 C6 C7 C12 -0.96(14) . . . . ?
C12 C7 C8 C9 1.6(2) . . . . ?
C6 C7 C8 C9 -177.28(14) . . . . ?
C7 C8 C9 C10 -2.2(2) . . . . ?
C7 C8 C9 C31B 179.5(5) . . . . ?
C7 C8 C9 C31 176.17(19) . . . . ?
C8 C9 C10 C11 -0.1(2) . . . . ?
C31B C9 C10 C11 178.2(5) . . . . ?
C31 C9 C10 C11 -178.51(19) . . . . ?
C9 C10 C11 C12 3.0(2) . . . . ?
C9 C10 C11 C35 -173.29(13) . . . . ?
C9 C10 C11 Ca1 93.7(2) . . . . ?
C1 N1 C12 C11 179.50(13) . . . . ?
Ca1 N1 C12 C11 -42.84(15) . . . . ?
C1 N1 C12 C7 -2.13(14) . . . . ?
Ca1 N1 C12 C7 135.53(9) . . . . ?
C1 N1 C12 Ca1 -137.66(11) . . . . ?
C10 C11 C12 N1 174.78(13) . . . . ?
C35 C11 C12 N1 -9.2(2) . . . . ?
Ca1 C11 C12 N1 32.50(11) . . . . ?
C10 C11 C12 C7 -3.49(19) . . . . ?
C35 C11 C12 C7 172.56(12) . . . . ?
Ca1 C11 C12 C7 -145.78(12) . . . . ?
C10 C11 C12 Ca1 142.29(11) . . . . ?
C35 C11 C12 Ca1 -41.66(12) . . . . ?
C8 C7 C12 N1 -177.20(12) . . . . ?
C6 C7 C12 N1 1.98(14) . . . . ?
C8 C7 C12 C11 1.33(19) . . . . ?
C6 C7 C12 C11 -179.50(12) . . . . ?
C8 C7 C12 Ca1 -119.74(13) . . . . ?
C6 C7 C12 Ca1 59.43(16) . . . . ?
C3 C2 C13 C14 -131.27(14) . . . . ?
C1 C2 C13 C14 42.8(2) . . . . ?
C3 C2 C13 C18 43.08(19) . . . . ?
C1 C2 C13 C18 -142.83(14) . . . . ?
C18 C13 C14 C15 -3.1(2) . . . . ?
C2 C13 C14 C15 171.33(13) . . . . ?
C13 C14 C15 C16 2.3(2) . . . . ?
C13 C14 C15 C19 -177.26(13) . . . . ?
C14 C15 C16 C17 0.2(2) . . . . ?
C19 C15 C16 C17 179.72(14) . . . . ?
C15 C16 C17 C18 -1.8(2) . . . . ?
C15 C16 C17 C23 178.97(14) . . . . ?
C16 C17 C18 C13 0.9(2) . . . . ?
C23 C17 C18 C13 -179.84(13) . . . . ?
C14 C13 C18 C17 1.4(2) . . . . ?
C2 C13 C18 C17 -172.99(13) . . . . ?
C16 C15 C19 C22 -3.7(2) . . . . ?
C14 C15 C19 C22 175.80(15) . . . . ?
C16 C15 C19 C20 -125.60(16) . . . . ?
C14 C15 C19 C20 53.94(19) . . . . ?
C16 C15 C19 C21 115.19(16) . . . . ?
C14 C15 C19 C21 -65.27(18) . . . . ?
C18 C17 C23 C26 2.5(2) . . . . ?
C16 C17 C23 C26 -178.25(15) . . . . ?
C18 C17 C23 C24 123.40(16) . . . . ?
C16 C17 C23 C24 -57.36(19) . . . . ?
C18 C17 C23 C25 -117.67(17) . . . . ?
C16 C17 C23 C25 61.57(19) . . . . ?
C5 C4 C27 C30 -53.8(3) . . . . ?
C3 C4 C27 C30 121.0(2) . . . . ?
C5 C4 C27 C29 65.4(3) . . . . ?
C3 C4 C27 C29 -119.8(3) . . . . ?
C5 C4 C27 C28 -173.1(2) . . . . ?
C3 C4 C27 C28 1.6(3) . . . . ?
C5 C4 C27B C30B -85.6(12) . . . . ?
C3 C4 C27B C30B 93.4(11) . . . . ?
C5 C4 C27B C29B 31.5(14) . . . . ?
C3 C4 C27B C29B -149.4(11) . . . . ?
C5 C4 C27B C28B 155.0(11) . . . . ?
C3 C4 C27B C28B -25.9(14) . . . . ?
C8 C9 C31 C33 13.8(4) . . . . ?
C10 C9 C31 C33 -167.9(2) . . . . ?
C8 C9 C31 C32 -105.4(3) . . . . ?
C10 C9 C31 C32 72.9(3) . . . . ?
C8 C9 C31 C34 135.2(3) . . . . ?
C10 C9 C31 C34 -46.4(4) . . . . ?
C8 C9 C31B C33B 42.9(10) . . . . ?
C10 C9 C31B C33B -135.3(8) . . . . ?
C8 C9 C31B C32B -76.4(9) . . . . ?
C10 C9 C31B C32B 105.4(9) . . . . ?
C8 C9 C31B C34B 164.2(7) . . . . ?
C10 C9 C31B C34B -14.0(11) . . . . ?
C10 C11 C35 C36 -52.34(18) . . . . ?
C12 C11 C35 C36 131.64(14) . . . . ?
Ca1 C11 C35 C36 90.16(12) . . . . ?
C10 C11 C35 C40 119.45(14) . . . . ?
C12 C11 C35 C40 -56.57(19) . . . . ?
Ca1 C11 C35 C40 -98.05(12) . . . . ?
C10 C11 C35 Ca1 -142.51(12) . . . . ?
C12 C11 C35 Ca1 41.48(12) . . . . ?
C40 C35 C36 C37 -1.8(2) . . . . ?
C11 C35 C36 C37 170.10(13) . . . . ?
Ca1 C35 C36 C37 -105.59(13) . . . . ?
C35 C36 C37 C38 -0.1(2) . . . . ?
C35 C36 C37 C41B 177.4(3) . . . . ?
C35 C36 C37 C41 -174.1(3) . . . . ?
C36 C37 C38 C39 0.3(2) . . . . ?
C41B C37 C38 C39 -177.4(3) . . . . ?
C41 C37 C38 C39 173.9(3) . . . . ?
C37 C38 C39 C40 1.4(2) . . . . ?
C37 C38 C39 C45 -173.37(13) . . . . ?
C38 C39 C40 C35 -3.4(2) . . . . ?
C45 C39 C40 C35 171.31(13) . . . . ?
C36 C35 C40 C39 3.6(2) . . . . ?
C11 C35 C40 C39 -168.37(12) . . . . ?
Ca1 C35 C40 C39 103.49(12) . . . . ?
C38 C37 C41 C43 177.8(4) . . . . ?
C36 C37 C41 C43 -8.6(6) . . . . ?
C38 C37 C41 C44 -62.4(6) . . . . ?
C36 C37 C41 C44 111.1(5) . . . . ?
C38 C37 C41 C42 54.8(6) . . . . ?
C36 C37 C41 C42 -131.6(5) . . . . ?
C38 C37 C41B C43B -152.1(4) . . . . ?
C36 C37 C41B C43B 30.4(6) . . . . ?
C38 C37 C41B C44B -29.9(5) . . . . ?
C36 C37 C41B C44B 152.6(3) . . . . ?
C38 C37 C41B C42B 87.8(4) . . . . ?
C36 C37 C41B C42B -89.7(4) . . . . ?
C40 C39 C45 C48 6.80(19) . . . . ?
C38 C39 C45 C48 -178.64(13) . . . . ?
C40 C39 C45 C47 129.38(15) . . . . ?
C38 C39 C45 C47 -56.06(18) . . . . ?
C40 C39 C45 C46 -111.42(15) . . . . ?
C38 C39 C45 C46 63.14(17) . . . . ?
C58 O1 C55 C56 -2.1(3) . . . . ?
Ca1 O1 C55 C56 167.26(17) . . . . ?
O1 C55 C56 C57 -21.3(3) . . . . ?
C55 C56 C57 C58 35.6(3) . . . . ?
C55 O1 C58 C57 25.0(2) . . . . ?
Ca1 O1 C58 C57 -143.99(16) . . . . ?
C56 C57 C58 O1 -37.1(3) . . . . ?

_refine_diff_density_max         0.363
_refine_diff_density_min         -0.340
_refine_diff_density_rms         0.042


####################################################################### 
# 
# 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_AH1105B
_database_code_depnum_ccdc_archive 'CCDC 2372501'
loop_
_audit_author_name
_audit_author_address
'Alexander Hinz'
;Karlsruhe Institute of Technology
Germany
;
_audit_update_record             
;
2024-07-22 deposited with the CCDC.	2024-09-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H71 N Yb, 2 (C6 H6)'
_chemical_formula_sum            'C66 H83 N Yb'
_chemical_formula_weight         1063.37

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'
Yb Yb -0.3850 5.5486 '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                   13.6301(5)
_cell_length_b                   16.0796(5)
_cell_length_c                   16.2110(5)
_cell_angle_alpha                114.438(2)
_cell_angle_beta                 95.447(3)
_cell_angle_gamma                113.394(3)
_cell_volume                     2822.27(18)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    43577
_cell_measurement_theta_min      2.05
_cell_measurement_theta_max      30.16

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.251
_exptl_crystal_F_000             1112
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.116
_exptl_crystal_size_mid          0.089
_exptl_crystal_size_min          0.065
_exptl_absorpt_coefficient_mu    1.696
_shelx_estimated_absorpt_T_min   0.828
_shelx_estimated_absorpt_T_max   0.898
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_correction_T_min  0.8229
_exptl_absorpt_correction_T_max  0.8966
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'

_diffrn_detector                 'EIGER2 1M CDTE'
_diffrn_detector_type            ?
_diffrn_detector_area_resol_mean 13.33

_diffrn_source                   Axo_Mo
_diffrn_source_type              ?
_diffrn_radiation_probe          x-ray
_diffrn_source_target            ?
_diffrn_source_voltage           60
_diffrn_source_current           0.830
_diffrn_source_power             0.050
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_collimation    '1.2 0.6 mm diameter'

_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_measurement_details      
; 455 frames, detector distance = 40 mm
;
_diffrn_reflns_number            29707
_diffrn_reflns_av_unetI/netI     0.0361
_diffrn_reflns_av_R_equivalents  0.0242
_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       -21
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.051
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.969
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.969
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.969
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             12569
_reflns_number_gt                11112
_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       
;
X-Area Pilatus3_SV 1.31.192.0 (STOE, 2023)
;
_computing_cell_refinement       
;
X-Area Recipe 2.0.1 (STOE, 2023)
;
_computing_data_reduction        
;
X-Area Integrate 2.5.15.0 (STOE, 2023)
X-Area LANA 2.7.12 (STOE, 2023)
;
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 2.3, Darmstadt 2023
;
_computing_structure_solution    'SHELXT 2018/2 (Sheldrick, 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'

_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)+(0.0477P)²+1.8778P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12569
_refine_ls_number_parameters     698
_refine_ls_number_restraints     618
_refine_ls_R_factor_all          0.0376
_refine_ls_R_factor_gt           0.0302
_refine_ls_wR_factor_ref         0.0768
_refine_ls_wR_factor_gt          0.0744
_refine_ls_goodness_of_fit_ref   1.020
_refine_ls_restrained_S_all      1.011
_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
Yb1 Yb 0.37081(2) 0.47879(2) 0.44201(2) 0.01470(4) Uani 1 1 d . . . . .
H1 H 0.550(3) 0.595(3) 0.510(2) 0.027(9) Uiso 1 1 d . . . . .
N1 N 0.36189(17) 0.48277(16) 0.29647(15) 0.0112(4) Uani 1 1 d . . . . .
C1 C 0.3646(2) 0.39157(19) 0.24213(17) 0.0110(5) Uani 1 1 d . . . . .
C2 C 0.3046(2) 0.29431(19) 0.23839(17) 0.0115(5) Uani 1 1 d . . . . .
C3 C 0.3286(2) 0.21515(19) 0.18483(18) 0.0131(5) Uani 1 1 d . . . . .
H3 H 0.291103 0.150497 0.183691 0.016 Uiso 1 1 calc R U . . .
C4 C 0.4049(2) 0.22548(19) 0.13254(17) 0.0128(5) Uani 1 1 d . . . . .
C5 C 0.4614(2) 0.32133(19) 0.13547(17) 0.0127(5) Uani 1 1 d . . . . .
H5 H 0.512151 0.330201 0.099665 0.015 Uiso 1 1 calc R U . . .
C6 C 0.4433(2) 0.40344(19) 0.19067(17) 0.0119(5) Uani 1 1 d . . . . .
C7 C 0.4932(2) 0.51149(19) 0.21496(18) 0.0128(5) Uani 1 1 d . . . . .
C8 C 0.5768(2) 0.5711(2) 0.18910(18) 0.0135(5) Uani 1 1 d . . . . .
H8 H 0.609375 0.539744 0.145055 0.016 Uiso 1 1 calc R U . . .
C9 C 0.6119(2) 0.6776(2) 0.22876(18) 0.0141(5) Uani 1 1 d . . . . .
C10 C 0.5605(2) 0.71993(19) 0.29249(18) 0.0140(5) Uani 1 1 d . . . . .
H10 H 0.585474 0.792529 0.320044 0.017 Uiso 1 1 calc R U . . .
C11 C 0.4747(2) 0.66205(19) 0.31822(18) 0.0123(5) Uani 1 1 d . . . . .
C12 C 0.4411(2) 0.55527(19) 0.27914(17) 0.0110(5) Uani 1 1 d . . . . .
C13 C 0.2135(2) 0.27219(18) 0.28213(17) 0.0115(5) Uani 1 1 d . . . . .
C14 C 0.1253(2) 0.29184(19) 0.26110(18) 0.0131(5) Uani 1 1 d . . . . .
H14 H 0.130839 0.329312 0.227733 0.016 Uiso 1 1 calc R U . . .
C15 C 0.0299(2) 0.25711(19) 0.28852(18) 0.0137(5) Uani 1 1 d . . . . .
C16 C 0.0269(2) 0.20640(19) 0.34144(19) 0.0149(5) Uani 1 1 d . . . . .
H16 H -0.038090 0.181942 0.360001 0.018 Uiso 1 1 calc R U . . .
C17 C 0.1144(2) 0.19038(19) 0.36784(19) 0.0148(5) Uani 1 1 d . . . . .
C18 C 0.2083(2) 0.22369(19) 0.33666(18) 0.0129(5) Uani 1 1 d . . . . .
H18 H 0.269148 0.212822 0.353175 0.015 Uiso 1 1 calc R U . . .
C19 C -0.0730(2) 0.2663(2) 0.2556(2) 0.0204(6) Uani 1 1 d . . . . .
C20 C -0.0438(3) 0.3456(3) 0.2210(3) 0.0357(8) Uani 1 1 d . . . . .
H20A H -0.025431 0.319187 0.161608 0.053 Uiso 1 1 calc R U . . .
H20B H 0.021121 0.411664 0.269502 0.053 Uiso 1 1 calc R U . . .
H20C H -0.108237 0.356709 0.209543 0.053 Uiso 1 1 calc R U . . .
C21 C -0.1235(3) 0.3002(3) 0.3358(2) 0.0295(7) Uani 1 1 d . . . . .
H21A H -0.190029 0.303129 0.311701 0.044 Uiso 1 1 calc R U . . .
H21B H -0.067661 0.369289 0.388339 0.044 Uiso 1 1 calc R U . . .
H21C H -0.144988 0.249946 0.358851 0.044 Uiso 1 1 calc R U . . .
C22 C -0.1608(3) 0.1582(3) 0.1744(3) 0.0507(11) Uani 1 1 d . . . . .
H22A H -0.229890 0.159752 0.154270 0.076 Uiso 1 1 calc R U . . .
H22B H -0.177165 0.107257 0.196404 0.076 Uiso 1 1 calc R U . . .
H22C H -0.131631 0.138403 0.120439 0.076 Uiso 1 1 calc R U . . .
C23 C 0.1127(2) 0.1365(2) 0.4271(2) 0.0205(6) Uani 1 1 d . . . . .
C24 C 0.0090(3) 0.1124(3) 0.4610(3) 0.0303(7) Uani 1 1 d . . . . .
H24A H -0.058819 0.062422 0.405680 0.046 Uiso 1 1 calc R U . . .
H24B H 0.005457 0.176772 0.496942 0.046 Uiso 1 1 calc R U . . .
H24C H 0.013914 0.082427 0.501986 0.046 Uiso 1 1 calc R U . . .
C25 C 0.1113(4) 0.0338(3) 0.3662(3) 0.0397(9) Uani 1 1 d . . . . .
H25A H 0.045137 -0.010391 0.309297 0.060 Uiso 1 1 calc R U . . .
H25B H 0.108412 -0.001837 0.403150 0.060 Uiso 1 1 calc R U . . .
H25C H 0.179617 0.047734 0.346965 0.060 Uiso 1 1 calc R U . . .
C26 C 0.2167(3) 0.2066(3) 0.5155(3) 0.0375(8) Uani 1 1 d . . . . .
H26A H 0.284634 0.225013 0.496026 0.056 Uiso 1 1 calc R U . . .
H26B H 0.217800 0.169419 0.550340 0.056 Uiso 1 1 calc R U . . .
H26C H 0.214225 0.270182 0.556838 0.056 Uiso 1 1 calc R U . . .
C27 C 0.4291(2) 0.1369(2) 0.07444(18) 0.0163(5) Uani 1 1 d . . . . .
C28 C 0.3584(3) 0.0380(2) 0.0790(2) 0.0236(6) Uani 1 1 d . . . . .
H28A H 0.278391 0.013439 0.052256 0.035 Uiso 1 1 calc R U . . .
H28B H 0.374447 0.053683 0.145532 0.035 Uiso 1 1 calc R U . . .
H28C H 0.377302 -0.016270 0.042194 0.035 Uiso 1 1 calc R U . . .
C29 C 0.5538(3) 0.1722(2) 0.1145(2) 0.0248(6) Uani 1 1 d . . . . .
H29A H 0.569681 0.115534 0.078437 0.037 Uiso 1 1 calc R U . . .
H29B H 0.571233 0.190635 0.181693 0.037 Uiso 1 1 calc R U . . .
H29C H 0.600044 0.233181 0.108824 0.037 Uiso 1 1 calc R U . . .
C30 C 0.4023(3) 0.1099(2) -0.03013(19) 0.0222(6) Uani 1 1 d . . . . .
H30A H 0.414882 0.051256 -0.067387 0.033 Uiso 1 1 calc R U . . .
H30B H 0.451268 0.170485 -0.035127 0.033 Uiso 1 1 calc R U . . .
H30C H 0.323541 0.090670 -0.054821 0.033 Uiso 1 1 calc R U . . .
C31 C 0.6993(2) 0.7415(2) 0.1958(2) 0.0186(5) Uani 1 1 d . . . . .
C32 C 0.8104(2) 0.7410(3) 0.2215(2) 0.0270(7) Uani 1 1 d . . . . .
H32A H 0.796647 0.668881 0.192937 0.041 Uiso 1 1 calc R U . . .
H32B H 0.841255 0.775243 0.290929 0.041 Uiso 1 1 calc R U . . .
H32C H 0.864155 0.778475 0.197009 0.041 Uiso 1 1 calc R U . . .
C33 C 0.6543(3) 0.6932(2) 0.0876(2) 0.0252(6) Uani 1 1 d . . . . .
H33A H 0.644864 0.622537 0.056066 0.038 Uiso 1 1 calc R U . . .
H33B H 0.707594 0.735883 0.066514 0.038 Uiso 1 1 calc R U . . .
H33C H 0.581519 0.690320 0.070887 0.038 Uiso 1 1 calc R U . . .
C34 C 0.7241(3) 0.8552(2) 0.2424(2) 0.0285(7) Uani 1 1 d . . . . .
H34A H 0.780670 0.893115 0.220033 0.043 Uiso 1 1 calc R U . . .
H34B H 0.752551 0.887410 0.311789 0.043 Uiso 1 1 calc R U . . .
H34C H 0.654874 0.857751 0.225095 0.043 Uiso 1 1 calc R U . . .
C35 C 0.4169(2) 0.71264(19) 0.37760(18) 0.0123(5) Uani 1 1 d . . . . .
C36 C 0.4722(2) 0.79362(19) 0.47131(18) 0.0134(5) Uani 1 1 d . . . . .
H36 H 0.547513 0.813630 0.500844 0.016 Uiso 1 1 calc R U . . .
C37 C 0.4187(2) 0.84603(19) 0.52268(18) 0.0140(5) Uani 1 1 d . . . . .
C38 C 0.3086(2) 0.8153(2) 0.47645(19) 0.0158(5) Uani 1 1 d . . . . .
H38 H 0.271124 0.850099 0.510400 0.019 Uiso 1 1 calc R U . . .
C39 C 0.2515(2) 0.7353(2) 0.3823(2) 0.0160(5) Uani 1 1 d . . . . .
C40 C 0.3064(2) 0.68352(19) 0.33439(19) 0.0144(5) Uani 1 1 d . . . . .
FH40 H 0.267987 0.627187 0.270954 0.017 Uiso 1 1 calc R U . . .
C41 C 0.4783(2) 0.9381(2) 0.62550(19) 0.0184(5) Uani 1 1 d . . . . .
C42 C 0.5943(2) 0.9550(2) 0.6673(2) 0.0244(6) Uani 1 1 d . . . . .
H42A H 0.586655 0.891553 0.666843 0.037 Uiso 1 1 calc R U . . .
H42B H 0.628321 1.013111 0.732920 0.037 Uiso 1 1 calc R U . . .
H42C H 0.642361 0.971076 0.628832 0.037 Uiso 1 1 calc R U . . .
C43 C 0.4942(3) 1.0382(2) 0.6256(2) 0.0271(7) Uani 1 1 d . . . . .
H43A H 0.542139 1.052190 0.586401 0.041 Uiso 1 1 calc R U . . .
H43B H 0.529811 1.096753 0.690995 0.041 Uiso 1 1 calc R U . . .
H43C H 0.420818 1.029522 0.599298 0.041 Uiso 1 1 calc R U . . .
C44 C 0.4068(3) 0.9214(2) 0.6907(2) 0.0245(6) Uani 1 1 d . . . . .
H44A H 0.334408 0.915992 0.667135 0.037 Uiso 1 1 calc R U . . .
H44B H 0.446416 0.980459 0.755654 0.037 Uiso 1 1 calc R U . . .
H44C H 0.394019 0.856998 0.690796 0.037 Uiso 1 1 calc R U . . .
C45 C 0.1322(2) 0.7086(2) 0.3346(2) 0.0211(6) Uani 1 1 d . . . . .
C46 C 0.1309(3) 0.8074(2) 0.3457(2) 0.0275(7) Uani 1 1 d . . . . .
H46A H 0.182752 0.837665 0.315721 0.041 Uiso 1 1 calc R U . . .
H46B H 0.154383 0.857954 0.413581 0.041 Uiso 1 1 calc R U . . .
H46C H 0.054655 0.789875 0.314919 0.041 Uiso 1 1 calc R U . . .
C47 C 0.0519(3) 0.6615(2) 0.3824(3) 0.0294(7) Uani 1 1 d . . . . .
H47A H -0.023896 0.646918 0.354260 0.044 Uiso 1 1 calc R U . . .
H47B H 0.078080 0.710915 0.450869 0.044 Uiso 1 1 calc R U . . .
H47C H 0.050270 0.596504 0.372633 0.044 Uiso 1 1 calc R U . . .
C48 C 0.0897(3) 0.6293(3) 0.2278(2) 0.0319(7) Uani 1 1 d . . . . .
H48A H 0.014721 0.616310 0.199528 0.048 Uiso 1 1 calc R U . . .
H48B H 0.085739 0.563863 0.219147 0.048 Uiso 1 1 calc R U . . .
H48C H 0.141466 0.656992 0.196433 0.048 Uiso 1 1 calc R U . . .
C49 C 0.1889(2) 0.5070(2) 0.4954(2) 0.0240(6) Uani 1 1 d . . . . .
H49 H 0.120743 0.475025 0.446347 0.029 Uiso 1 1 calc R U . . .
C50 C 0.2732(3) 0.6055(2) 0.5203(2) 0.0225(6) Uani 1 1 d . . . . .
H50 H 0.262925 0.640800 0.488410 0.027 Uiso 1 1 calc R U . . .
C51 C 0.3721(2) 0.6517(2) 0.5919(2) 0.0216(6) Uani 1 1 d . . . . .
H51 H 0.430055 0.719069 0.609270 0.026 Uiso 1 1 calc R U . . .
C52 C 0.3872(2) 0.5999(2) 0.6384(2) 0.0216(6) Uani 1 1 d . . . . .
H52 H 0.455594 0.631977 0.687366 0.026 Uiso 1 1 calc R U . . .
C53 C 0.3032(3) 0.5018(2) 0.6139(2) 0.0238(6) Uani 1 1 d . . . . .
H53 H 0.313496 0.466744 0.646124 0.029 Uiso 1 1 calc R U . . .
C54 C 0.2035(3) 0.4549(2) 0.5418(2) 0.0241(6) Uani 1 1 d . . . . .
H54 H 0.145586 0.387459 0.524295 0.029 Uiso 1 1 calc R U . . .
C55 C 0.3163(3) 0.5953(2) 0.0664(2) 0.0359(11) Uani 0.781(5) 1 d G U P A 1
H55 H 0.342089 0.559056 0.088503 0.043 Uiso 0.781(5) 1 calc R U P A 1
C56 C 0.2279(3) 0.54015(17) -0.0176(2) 0.0600(14) Uani 0.781(5) 1 d G U P A 1
H56 H 0.193380 0.466276 -0.052898 0.072 Uiso 0.781(5) 1 calc R U P A 1
C57 C 0.1902(3) 0.5931(2) -0.0499(2) 0.0655(16) Uani 0.781(5) 1 d G U P A 1
H57 H 0.129794 0.555464 -0.107335 0.079 Uiso 0.781(5) 1 calc R U P A 1
C58 C 0.2407(3) 0.7012(2) 0.0017(2) 0.0406(11) Uani 0.781(5) 1 d G U P A 1
H58 H 0.214917 0.737433 -0.020372 0.049 Uiso 0.781(5) 1 calc R U P A 1
C59 C 0.3291(3) 0.75634(16) 0.08572(19) 0.0303(9) Uani 0.781(5) 1 d G U P A 1
H59 H 0.363626 0.830216 0.121029 0.036 Uiso 0.781(5) 1 calc R U P A 1
C60 C 0.3668(2) 0.7034(2) 0.11806(18) 0.0350(10) Uani 0.781(5) 1 d G U P A 1
H60 H 0.427214 0.741029 0.175468 0.042 Uiso 0.781(5) 1 calc R U P A 1
C55B C 0.2446(11) 0.5295(9) 0.0431(9) 0.053(3) Uani 0.219(5) 1 d G U P A 2
H55B H 0.241222 0.470346 0.045401 0.063 Uiso 0.219(5) 1 calc R U P A 2
C56B C 0.1512(9) 0.5208(8) -0.0099(9) 0.051(3) Uani 0.219(5) 1 d G U P A 2
H56B H 0.083956 0.455835 -0.043804 0.062 Uiso 0.219(5) 1 calc R U P A 2
C57B C 0.1561(9) 0.6073(10) -0.0133(9) 0.044(3) Uani 0.219(5) 1 d G U P A 2
H57B H 0.092240 0.601438 -0.049553 0.053 Uiso 0.219(5) 1 calc R U P A 2
C58B C 0.2544(11) 0.7024(8) 0.0362(10) 0.049(3) Uani 0.219(5) 1 d G U P A 2
H58B H 0.257789 0.761555 0.033902 0.059 Uiso 0.219(5) 1 calc R U P A 2
C59B C 0.3478(9) 0.7111(9) 0.0892(9) 0.049(3) Uani 0.219(5) 1 d G U P A 2
H59B H 0.415056 0.776069 0.123107 0.059 Uiso 0.219(5) 1 calc R U P A 2
C60B C 0.3429(9) 0.6246(11) 0.0926(9) 0.047(3) Uani 0.219(5) 1 d G U P A 2
H60B H 0.406775 0.630465 0.128857 0.056 Uiso 0.219(5) 1 calc R U P A 2
C61 C -0.0759(4) 0.1560(7) -0.1021(5) 0.062(2) Uani 0.521(7) 1 d G U P B 1
H61 H -0.144433 0.140507 -0.140823 0.074 Uiso 0.521(7) 1 calc R U P B 1
C62 C 0.0042(6) 0.2591(6) -0.0391(5) 0.065(2) Uani 0.521(7) 1 d G U P B 1
H62 H -0.009503 0.313980 -0.034862 0.078 Uiso 0.521(7) 1 calc R U P B 1
C63 C 0.1044(5) 0.2818(4) 0.0176(4) 0.0521(18) Uani 0.521(7) 1 d G U P B 1
H63 H 0.159187 0.352180 0.060610 0.063 Uiso 0.521(7) 1 calc R U P B 1
C64 C 0.1245(4) 0.2014(6) 0.0114(5) 0.050(2) Uani 0.521(7) 1 d G U P B 1
H64 H 0.192947 0.216907 0.050124 0.060 Uiso 0.521(7) 1 calc R U P B 1
C65 C 0.0443(6) 0.0984(5) -0.0516(5) 0.070(2) Uani 0.521(7) 1 d G U P B 1
H65 H 0.058018 0.043434 -0.055836 0.084 Uiso 0.521(7) 1 calc R U P B 1
C66 C -0.0559(5) 0.0757(5) -0.1083(5) 0.074(3) Uani 0.521(7) 1 d G U P B 1
H66 H -0.110672 0.005232 -0.151310 0.089 Uiso 0.521(7) 1 calc R U P B 1
C61B C -0.0877(4) 0.0826(6) -0.1245(5) 0.062(2) Uani 0.479(7) 1 d G U P B 2
H61B H -0.158116 0.035435 -0.173218 0.075 Uiso 0.479(7) 1 calc R U P B 2
C62B C -0.0490(6) 0.1894(7) -0.0820(6) 0.066(2) Uani 0.479(7) 1 d G U P B 2
H62B H -0.092925 0.215119 -0.101719 0.079 Uiso 0.479(7) 1 calc R U P B 2
C63B C 0.0541(7) 0.2584(5) -0.0108(5) 0.072(2) Uani 0.479(7) 1 d G U P B 2
H63B H 0.080536 0.331338 0.018244 0.087 Uiso 0.479(7) 1 calc R U P B 2
C64B C 0.1184(5) 0.2207(6) 0.0180(5) 0.050(2) Uani 0.479(7) 1 d G U P B 2
H64B H 0.188807 0.267875 0.066710 0.060 Uiso 0.479(7) 1 calc R U P B 2
C65B C 0.0797(6) 0.1140(6) -0.0245(5) 0.062(2) Uani 0.479(7) 1 d G U P B 2
H65B H 0.123618 0.088193 -0.004787 0.074 Uiso 0.479(7) 1 calc R U P B 2
C66B C -0.0234(6) 0.0449(5) -0.0957(5) 0.064(2) Uani 0.479(7) 1 d G U P B 2
H66B H -0.049843 -0.028029 -0.124751 0.077 Uiso 0.479(7) 1 calc R U P B 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
Yb1 N1 2.379(2) . ?
Yb1 C50 2.804(3) . ?
Yb1 C51 2.827(3) . ?
Yb1 C49 2.842(3) . ?
Yb1 C52 2.893(3) . ?
Yb1 C54 2.913(3) . ?
Yb1 C13 2.918(2) . ?
Yb1 C1 2.927(2) . ?
Yb1 C53 2.943(3) . ?
Yb1 C2 3.117(2) . ?
Yb1 Yb1 3.4896(3) 2_666 ?
N1 C1 1.381(3) . ?
N1 C12 1.390(3) . ?
C1 C2 1.419(3) . ?
C1 C6 1.422(3) . ?
C2 C3 1.397(4) . ?
C2 C13 1.482(3) . ?
C3 C4 1.406(4) . ?
C4 C5 1.400(4) . ?
C4 C27 1.532(3) . ?
C5 C6 1.389(3) . ?
C6 C7 1.442(3) . ?
C7 C8 1.396(3) . ?
C7 C12 1.419(4) . ?
C8 C9 1.397(4) . ?
C9 C10 1.398(4) . ?
C9 C31 1.538(3) . ?
C10 C11 1.399(4) . ?
C11 C12 1.407(3) . ?
C11 C35 1.489(4) . ?
C13 C18 1.390(3) . ?
C13 C14 1.405(3) . ?
C14 C15 1.392(4) . ?
C15 C16 1.401(4) . ?
C15 C19 1.536(4) . ?
C16 C17 1.382(4) . ?
C17 C18 1.407(4) . ?
C17 C23 1.533(4) . ?
C19 C20 1.527(4) . ?
C19 C21 1.531(4) . ?
C19 C22 1.531(4) . ?
C23 C25 1.524(4) . ?
C23 C24 1.529(4) . ?
C23 C26 1.531(4) . ?
C27 C30 1.531(4) . ?
C27 C29 1.533(4) . ?
C27 C28 1.536(4) . ?
C31 C34 1.531(4) . ?
C31 C33 1.532(4) . ?
C31 C32 1.536(4) . ?
C35 C36 1.392(4) . ?
C35 C40 1.395(4) . ?
C36 C37 1.400(4) . ?
C37 C38 1.396(4) . ?
C37 C41 1.542(4) . ?
C38 C39 1.394(4) . ?
C39 C40 1.388(4) . ?
C39 C45 1.535(4) . ?
C41 C42 1.529(4) . ?
C41 C43 1.536(4) . ?
C41 C44 1.536(4) . ?
C45 C46 1.531(4) . ?
C45 C48 1.535(4) . ?
C45 C47 1.537(4) . ?
C49 C50 1.389(4) . ?
C49 C54 1.390(4) . ?
C50 C51 1.382(4) . ?
C51 C52 1.390(4) . ?
C52 C53 1.385(4) . ?
C53 C54 1.392(4) . ?
C55 C56 1.3900 . ?
C55 C60 1.3900 . ?
C56 C57 1.3900 . ?
C57 C58 1.3900 . ?
C58 C59 1.3900 . ?
C59 C60 1.3900 . ?
C55B C56B 1.3900 . ?
C55B C60B 1.3900 . ?
C56B C57B 1.3900 . ?
C57B C58B 1.3900 . ?
C58B C59B 1.3900 . ?
C59B C60B 1.3900 . ?
C61 C62 1.3900 . ?
C61 C66 1.3900 . ?
C62 C63 1.3900 . ?
C63 C64 1.3900 . ?
C64 C65 1.3900 . ?
C65 C66 1.3900 . ?
C61B C62B 1.3900 . ?
C61B C66B 1.3900 . ?
C62B C63B 1.3900 . ?
C63B C64B 1.3900 . ?
C64B C65B 1.3900 . ?
C65B C66B 1.3900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Yb1 C50 97.75(8) . . ?
N1 Yb1 C51 114.04(8) . . ?
C50 Yb1 C51 28.41(9) . . ?
N1 Yb1 C49 105.03(8) . . ?
C50 Yb1 C49 28.46(9) . . ?
C51 Yb1 C49 49.94(8) . . ?
N1 Yb1 C52 141.99(8) . . ?
C50 Yb1 C52 49.88(8) . . ?
C51 Yb1 C52 28.10(8) . . ?
C49 Yb1 C52 57.66(8) . . ?
N1 Yb1 C54 129.77(8) . . ?
C50 Yb1 C54 49.87(8) . . ?
C51 Yb1 C54 57.79(8) . . ?
C49 Yb1 C54 27.91(9) . . ?
C52 Yb1 C54 48.83(8) . . ?
N1 Yb1 C13 70.02(7) . . ?
C50 Yb1 C13 114.28(8) . . ?
C51 Yb1 C13 140.45(8) . . ?
C49 Yb1 C13 90.53(8) . . ?
C52 Yb1 C13 136.09(8) . . ?
C54 Yb1 C13 88.53(8) . . ?
N1 Yb1 C1 27.81(7) . . ?
C50 Yb1 C1 122.93(8) . . ?
C51 Yb1 C1 141.85(8) . . ?
C49 Yb1 C1 120.67(8) . . ?
C52 Yb1 C1 169.48(7) . . ?
C54 Yb1 C1 135.28(8) . . ?
C13 Yb1 C1 51.68(7) . . ?
N1 Yb1 C53 153.85(8) . . ?
C50 Yb1 C53 57.95(8) . . ?
C51 Yb1 C53 49.28(8) . . ?
C49 Yb1 C53 49.12(9) . . ?
C52 Yb1 C53 27.45(8) . . ?
C54 Yb1 C53 27.50(9) . . ?
C13 Yb1 C53 109.10(8) . . ?
C1 Yb1 C53 160.53(8) . . ?
N1 Yb1 C2 52.27(7) . . ?
C50 Yb1 C2 131.90(8) . . ?
C51 Yb1 C2 159.83(8) . . ?
C49 Yb1 C2 115.00(8) . . ?
C52 Yb1 C2 162.87(8) . . ?
C54 Yb1 C2 116.71(7) . . ?
C13 Yb1 C2 28.18(6) . . ?
C1 Yb1 C2 26.93(6) . . ?
C53 Yb1 C2 135.50(7) . . ?
N1 Yb1 Yb1 114.56(5) . 2_666 ?
C50 Yb1 Yb1 124.39(6) . 2_666 ?
C51 Yb1 Yb1 95.98(6) . 2_666 ?
C49 Yb1 Yb1 136.55(6) . 2_666 ?
C52 Yb1 Yb1 79.71(6) . 2_666 ?
C54 Yb1 Yb1 115.58(6) . 2_666 ?
C13 Yb1 Yb1 118.76(5) . 2_666 ?
C1 Yb1 Yb1 102.78(5) . 2_666 ?
C53 Yb1 Yb1 89.23(6) . 2_666 ?
C2 Yb1 Yb1 103.36(5) . 2_666 ?
C1 N1 C12 104.0(2) . . ?
C1 N1 Yb1 98.72(14) . . ?
C12 N1 Yb1 127.61(16) . . ?
N1 C1 C2 127.3(2) . . ?
N1 C1 C6 113.2(2) . . ?
C2 C1 C6 119.4(2) . . ?
N1 C1 Yb1 53.47(12) . . ?
C2 C1 Yb1 84.02(14) . . ?
C6 C1 Yb1 137.00(17) . . ?
C3 C2 C1 117.2(2) . . ?
C3 C2 C13 119.8(2) . . ?
C1 C2 C13 122.8(2) . . ?
C3 C2 Yb1 143.49(17) . . ?
C1 C2 Yb1 69.05(13) . . ?
C13 C2 Yb1 68.42(13) . . ?
C2 C3 C4 123.9(2) . . ?
C5 C4 C3 118.0(2) . . ?
C5 C4 C27 119.5(2) . . ?
C3 C4 C27 122.5(2) . . ?
C6 C5 C4 120.1(2) . . ?
C5 C6 C1 121.4(2) . . ?
C5 C6 C7 133.7(2) . . ?
C1 C6 C7 104.8(2) . . ?
C8 C7 C12 122.0(2) . . ?
C8 C7 C6 132.5(2) . . ?
C12 C7 C6 105.5(2) . . ?
C7 C8 C9 119.2(2) . . ?
C8 C9 C10 118.2(2) . . ?
C8 C9 C31 118.9(2) . . ?
C10 C9 C31 122.8(2) . . ?
C9 C10 C11 124.1(2) . . ?
C10 C11 C12 117.3(2) . . ?
C10 C11 C35 119.4(2) . . ?
C12 C11 C35 123.1(2) . . ?
N1 C12 C11 128.3(2) . . ?
N1 C12 C7 112.6(2) . . ?
C11 C12 C7 119.1(2) . . ?
C18 C13 C14 119.2(2) . . ?
C18 C13 C2 121.2(2) . . ?
C14 C13 C2 119.4(2) . . ?
C18 C13 Yb1 93.33(15) . . ?
C14 C13 Yb1 98.42(15) . . ?
C2 C13 Yb1 83.40(13) . . ?
C15 C14 C13 120.8(2) . . ?
C14 C15 C16 118.0(2) . . ?
C14 C15 C19 121.3(2) . . ?
C16 C15 C19 120.5(2) . . ?
C17 C16 C15 122.9(2) . . ?
C16 C17 C18 117.7(2) . . ?
C16 C17 C23 123.3(2) . . ?
C18 C17 C23 119.0(2) . . ?
C13 C18 C17 121.2(2) . . ?
C20 C19 C21 107.2(3) . . ?
C20 C19 C22 109.9(3) . . ?
C21 C19 C22 108.9(3) . . ?
C20 C19 C15 112.0(2) . . ?
C21 C19 C15 111.9(2) . . ?
C22 C19 C15 107.0(2) . . ?
C25 C23 C24 108.0(3) . . ?
C25 C23 C26 109.8(3) . . ?
C24 C23 C26 107.6(3) . . ?
C25 C23 C17 109.0(2) . . ?
C24 C23 C17 112.3(2) . . ?
C26 C23 C17 110.1(2) . . ?
C30 C27 C4 109.9(2) . . ?
C30 C27 C29 109.5(2) . . ?
C4 C27 C29 108.9(2) . . ?
C30 C27 C28 108.2(2) . . ?
C4 C27 C28 111.9(2) . . ?
C29 C27 C28 108.5(2) . . ?
C34 C31 C33 108.2(2) . . ?
C34 C31 C32 107.9(2) . . ?
C33 C31 C32 109.5(2) . . ?
C34 C31 C9 112.2(2) . . ?
C33 C31 C9 109.0(2) . . ?
C32 C31 C9 110.0(2) . . ?
C36 C35 C40 119.4(2) . . ?
C36 C35 C11 122.2(2) . . ?
C40 C35 C11 118.2(2) . . ?
C35 C36 C37 121.0(2) . . ?
C38 C37 C36 117.8(2) . . ?
C38 C37 C41 119.6(2) . . ?
C36 C37 C41 122.5(2) . . ?
C39 C38 C37 122.5(2) . . ?
C40 C39 C38 118.1(2) . . ?
C40 C39 C45 122.2(2) . . ?
C38 C39 C45 119.7(2) . . ?
C39 C40 C35 121.3(2) . . ?
C42 C41 C43 107.8(2) . . ?
C42 C41 C44 109.0(2) . . ?
C43 C41 C44 107.8(2) . . ?
C42 C41 C37 112.3(2) . . ?
C43 C41 C37 109.0(2) . . ?
C44 C41 C37 110.8(2) . . ?
C46 C45 C48 108.1(3) . . ?
C46 C45 C39 109.8(2) . . ?
C48 C45 C39 112.0(2) . . ?
C46 C45 C47 109.7(2) . . ?
C48 C45 C47 108.3(3) . . ?
C39 C45 C47 108.9(2) . . ?
C50 C49 C54 120.5(3) . . ?
C50 C49 Yb1 74.25(16) . . ?
C54 C49 Yb1 78.86(17) . . ?
C51 C50 C49 119.5(3) . . ?
C51 C50 Yb1 76.72(17) . . ?
C49 C50 Yb1 77.29(17) . . ?
C50 C51 C52 120.3(3) . . ?
C50 C51 Yb1 74.87(16) . . ?
C52 C51 Yb1 78.59(16) . . ?
C53 C52 C51 120.4(3) . . ?
C53 C52 Yb1 78.26(17) . . ?
C51 C52 Yb1 73.32(16) . . ?
C52 C53 C54 119.6(3) . . ?
C52 C53 Yb1 74.29(16) . . ?
C54 C53 Yb1 75.06(17) . . ?
C49 C54 C53 119.8(3) . . ?
C49 C54 Yb1 73.23(16) . . ?
C53 C54 Yb1 77.44(17) . . ?
C56 C55 C60 120.0 . . ?
C57 C56 C55 120.0 . . ?
C56 C57 C58 120.0 . . ?
C57 C58 C59 120.0 . . ?
C60 C59 C58 120.0 . . ?
C59 C60 C55 120.0 . . ?
C56B C55B C60B 120.0 . . ?
C57B C56B C55B 120.0 . . ?
C56B C57B C58B 120.0 . . ?
C57B C58B C59B 120.0 . . ?
C58B C59B C60B 120.0 . . ?
C59B C60B C55B 120.0 . . ?
C62 C61 C66 120.0 . . ?
C63 C62 C61 120.0 . . ?
C62 C63 C64 120.0 . . ?
C65 C64 C63 120.0 . . ?
C66 C65 C64 120.0 . . ?
C65 C66 C61 120.0 . . ?
C62B C61B C66B 120.0 . . ?
C61B C62B C63B 120.0 . . ?
C64B C63B C62B 120.0 . . ?
C65B C64B C63B 120.0 . . ?
C64B C65B C66B 120.0 . . ?
C65B C66B C61B 120.0 . . ?

_refine_diff_density_max         3.315
_refine_diff_density_min         -0.983
_refine_diff_density_rms         0.097



####################################################################### 
# 
# 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_AH-976-A
_database_code_depnum_ccdc_archive 'CCDC 2372499'
loop_
_audit_author_name
_audit_author_address
'Alexander Hinz'
;Karlsruhe Institute of Technology
Germany
;
_audit_update_record             
;
2024-07-22 deposited with the CCDC.	2024-09-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C55 H83 N2 O Si2 Yb, C6 H14'
_chemical_formula_sum            'C61 H97 N2 O Si2 Yb'
_chemical_formula_weight         1103.62

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0137 0.0067 '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 0.0241 0.0134 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0389 0.0241 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Si Si 0.2153 0.2529 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Yb Yb -9.3530 9.8114 '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                   11.7801(6)
_cell_length_b                   14.1233(8)
_cell_length_c                   18.7536(10)
_cell_angle_alpha                92.001(4)
_cell_angle_beta                 106.563(4)
_cell_angle_gamma                92.221(4)
_cell_volume                     2985.0(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    12493
_cell_measurement_theta_min      3.41
_cell_measurement_theta_max      55.03

_exptl_crystal_description       rod
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.228
_exptl_crystal_F_000             1166
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.100
_exptl_crystal_size_mid          0.080
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    5.583
_shelx_estimated_absorpt_T_min   0.605
_shelx_estimated_absorpt_T_max   0.768
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_absorpt_correction_T_min  0.1828
_exptl_absorpt_correction_T_max  0.8484
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.34143
_diffrn_radiation_type           GaK\a
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'

_diffrn_detector                 EIGER4M
_diffrn_detector_type            ?
_diffrn_detector_area_resol_mean 13.33

_diffrn_source                   'Metaljet D2'
_diffrn_source_type              ?
_diffrn_radiation_probe          x-ray
_diffrn_source_target            ?
_diffrn_source_voltage           70
_diffrn_source_current           3.570
_diffrn_source_power             0.250
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_collimation    '1.2 0.6 mm diameter'

_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_measurement_details      
; 1442 frames, detector distance = 80 mm
;
_diffrn_reflns_number            34055
_diffrn_reflns_av_unetI/netI     0.1442
_diffrn_reflns_av_R_equivalents  0.0928
_diffrn_reflns_limit_h_min       -5
_diffrn_reflns_limit_h_max       14
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         4.285
_diffrn_reflns_theta_max         57.497
_diffrn_reflns_theta_full        53.597
_diffrn_measured_fraction_theta_max 0.975
_diffrn_measured_fraction_theta_full 0.977
_diffrn_reflns_Laue_measured_fraction_max 0.975
_diffrn_reflns_Laue_measured_fraction_full 0.977
_diffrn_reflns_point_group_measured_fraction_max 0.975
_diffrn_reflns_point_group_measured_fraction_full 0.977
_reflns_number_total             12109
_reflns_number_gt                6793
_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       
;
X-Area Pilatus3_SV 1.31.170.0 (STOE, 2020)
;
_computing_cell_refinement       
;
X-Area Recipe 1.36.0.0 (STOE, 2020)
;
_computing_data_reduction        
;
X-Area Integrate 1.78.3.0 (STOE, 2020)
X-Area LANA 1.83.8.0 (STOE, 2020)
;
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.90, Darmstadt 2020
;
_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)+(0.0488P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         12109
_refine_ls_number_parameters     648
_refine_ls_number_restraints     100
_refine_ls_R_factor_all          0.1011
_refine_ls_R_factor_gt           0.0502
_refine_ls_wR_factor_ref         0.1095
_refine_ls_wR_factor_gt          0.0985
_refine_ls_goodness_of_fit_ref   0.831
_refine_ls_restrained_S_all      0.828
_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
Yb1 Yb 0.51623(2) 0.69963(2) 0.75884(2) 0.03734(10) Uani 1 1 d . . . . .
O1 O 0.3228(3) 0.7401(2) 0.69350(18) 0.0450(9) Uani 1 1 d . . . . .
C1 C 0.6515(4) 0.7195(3) 0.6115(2) 0.0268(10) Uani 1 1 d . . . . .
N1 N 0.5999(3) 0.6699(2) 0.65907(19) 0.0265(8) Uani 1 1 d . . . . .
Si1 Si 0.55430(12) 0.92929(10) 0.83260(8) 0.0408(3) Uani 1 1 d . . . . .
Si2 Si 0.49891(12) 0.77236(10) 0.92633(7) 0.0377(3) Uani 1 1 d . . . . .
C2 C 0.7516(4) 0.7831(3) 0.6292(3) 0.0294(10) Uani 1 1 d . . . . .
N2 N 0.5284(3) 0.8155(3) 0.8512(2) 0.0340(9) Uani 1 1 d . . . . .
C4 C 0.7262(4) 0.7993(3) 0.4949(3) 0.0295(10) Uani 1 1 d . . . . .
C3 C 0.7855(4) 0.8186(3) 0.5695(3) 0.0333(11) Uani 1 1 d . . . . .
H3 H 0.854995 0.859367 0.580822 0.040 Uiso 1 1 calc R U . . .
C9 C 0.3030(4) 0.5465(3) 0.4951(2) 0.0285(10) Uani 1 1 d . . . . .
C8 C 0.3921(4) 0.6028(3) 0.4791(2) 0.0276(10) Uani 1 1 d . . . . .
H8 H 0.385033 0.617397 0.429000 0.033 Uiso 1 1 calc R U . . .
C7 C 0.4901(4) 0.6375(3) 0.5351(2) 0.0265(10) Uani 1 1 d . . . . .
C6 C 0.5884(4) 0.7009(3) 0.5362(2) 0.0269(10) Uani 1 1 d . . . . .
C5 C 0.6241(4) 0.7386(3) 0.4778(3) 0.0329(11) Uani 1 1 d . . . . .
H5 H 0.580182 0.723398 0.427554 0.039 Uiso 1 1 calc R U . . .
C10 C 0.3240(4) 0.5198(3) 0.5683(2) 0.0286(10) Uani 1 1 d . . . . .
H10 H 0.268121 0.476590 0.579236 0.034 Uiso 1 1 calc R U . . .
C11 C 0.4222(3) 0.5528(3) 0.6268(2) 0.0245(10) Uani 1 1 d . . . . .
C12 C 0.5039(4) 0.6180(3) 0.6101(2) 0.0256(10) Uani 1 1 d . . . . .
C13 C 0.8239(4) 0.8123(3) 0.7066(3) 0.0304(11) Uani 1 1 d . . . . .
C14 C 0.8424(4) 0.7519(3) 0.7645(3) 0.0310(11) Uani 1 1 d . . . . .
H14 H 0.806036 0.689718 0.755261 0.037 Uiso 1 1 calc R U . . .
C15 C 0.9134(4) 0.7790(3) 0.8371(2) 0.0309(11) Uani 1 1 d . . . . .
C16 C 0.9668(4) 0.8708(3) 0.8483(3) 0.0378(12) Uani 1 1 d . . . . .
H16 H 1.016907 0.890356 0.896354 0.045 Uiso 1 1 calc R U . . .
C17 C 0.9489(4) 0.9344(3) 0.7913(3) 0.0338(11) Uani 1 1 d . . . . .
C18 C 0.8767(4) 0.9042(3) 0.7222(3) 0.0324(11) Uani 1 1 d . . . . .
H18 H 0.861978 0.947472 0.683382 0.039 Uiso 1 1 calc R U . . .
C19 C 0.9291(4) 0.7102(3) 0.8984(3) 0.0365(12) Uani 1 1 d . . . . .
C20 C 0.8051(4) 0.6721(4) 0.9018(3) 0.0481(14) Uani 1 1 d . . . . .
H20A H 0.764624 0.635785 0.855413 0.072 Uiso 1 1 calc R U . . .
H20B H 0.757744 0.725581 0.908202 0.072 Uiso 1 1 calc R U . . .
H20C H 0.814766 0.630971 0.943929 0.072 Uiso 1 1 calc R U . . .
C21 C 0.9927(6) 0.7574(4) 0.9759(3) 0.0627(17) Uani 1 1 d . . . . .
H21A H 1.072047 0.781667 0.976566 0.094 Uiso 1 1 calc R U . . .
H21B H 0.999398 0.710476 1.013994 0.094 Uiso 1 1 calc R U . . .
H21C H 0.946815 0.809897 0.986228 0.094 Uiso 1 1 calc R U . . .
C22 C 1.0009(5) 0.6274(4) 0.8847(3) 0.0574(15) Uani 1 1 d . . . . .
H22A H 0.962000 0.596514 0.835749 0.086 Uiso 1 1 calc R U . . .
H22B H 1.005994 0.581582 0.923382 0.086 Uiso 1 1 calc R U . . .
H22C H 1.080929 0.651076 0.886181 0.086 Uiso 1 1 calc R U . . .
C23 C 1.0073(4) 1.0350(4) 0.8042(3) 0.0435(13) Uani 1 1 d . . . . .
C24 C 1.0950(6) 1.0510(5) 0.8809(4) 0.077(2) Uani 1 1 d . . . . .
H24A H 1.152591 1.001328 0.889041 0.116 Uiso 1 1 calc R U . . .
H24B H 1.052578 1.048881 0.918814 0.116 Uiso 1 1 calc R U . . .
H24C H 1.136698 1.113168 0.884334 0.116 Uiso 1 1 calc R U . . .
C25 C 1.0764(5) 1.0492(4) 0.7467(4) 0.0693(18) Uani 1 1 d . . . . .
H25A H 1.020862 1.045601 0.696432 0.104 Uiso 1 1 calc R U . . .
H25B H 1.133383 0.999467 0.750687 0.104 Uiso 1 1 calc R U . . .
H25C H 1.118881 1.111454 0.756213 0.104 Uiso 1 1 calc R U . . .
C26 C 0.9119(5) 1.1059(4) 0.7954(4) 0.075(2) Uani 1 1 d . . . . .
H26A H 0.850934 1.092367 0.747784 0.113 Uiso 1 1 calc R U . . .
H26B H 0.946979 1.170103 0.796335 0.113 Uiso 1 1 calc R U . . .
H26C H 0.875800 1.101052 0.836281 0.113 Uiso 1 1 calc R U . . .
C27 C 0.7776(4) 0.8344(3) 0.4328(3) 0.0357(12) Uani 1 1 d . . . . .
C28 C 0.8477(5) 0.9298(4) 0.4567(3) 0.0575(16) Uani 1 1 d . . . . .
H28A H 0.872981 0.953722 0.414880 0.086 Uiso 1 1 calc R U . . .
H28B H 0.917655 0.920979 0.498725 0.086 Uiso 1 1 calc R U . . .
H28C H 0.797324 0.975474 0.471641 0.086 Uiso 1 1 calc R U . . .
C29 C 0.8629(5) 0.7641(4) 0.4189(3) 0.0514(14) Uani 1 1 d . . . . .
H29A H 0.819503 0.703938 0.398707 0.077 Uiso 1 1 calc R U . . .
H29B H 0.923032 0.753630 0.465827 0.077 Uiso 1 1 calc R U . . .
H29C H 0.901583 0.789046 0.383107 0.077 Uiso 1 1 calc R U . . .
C30 C 0.6816(5) 0.8462(5) 0.3609(3) 0.0642(18) Uani 1 1 d . . . . .
H30A H 0.717486 0.869495 0.323298 0.096 Uiso 1 1 calc R U . . .
H30B H 0.625807 0.891795 0.369590 0.096 Uiso 1 1 calc R U . . .
H30C H 0.639329 0.784846 0.343320 0.096 Uiso 1 1 calc R U . . .
C31 C 0.1851(4) 0.5214(3) 0.4352(2) 0.0291(10) Uani 1 1 d . . . . .
C32 C 0.2005(4) 0.5084(4) 0.3584(3) 0.0376(12) Uani 1 1 d . . . . .
H32A H 0.125055 0.485290 0.323278 0.056 Uiso 1 1 calc R U . . .
H32B H 0.260832 0.462196 0.359329 0.056 Uiso 1 1 calc R U . . .
H32C H 0.225773 0.569259 0.342810 0.056 Uiso 1 1 calc R U . . .
C33 C 0.1225(4) 0.4310(3) 0.4521(3) 0.0423(13) Uani 1 1 d . . . . .
H33A H 0.046270 0.419062 0.413928 0.064 Uiso 1 1 calc R U . . .
H33B H 0.109056 0.439188 0.501078 0.064 Uiso 1 1 calc R U . . .
H33C H 0.172336 0.377005 0.451964 0.064 Uiso 1 1 calc R U . . .
C34 C 0.1053(4) 0.6056(4) 0.4365(3) 0.0444(13) Uani 1 1 d . . . . .
H34A H 0.141855 0.663272 0.423053 0.067 Uiso 1 1 calc R U . . .
H34B H 0.096246 0.615165 0.486546 0.067 Uiso 1 1 calc R U . . .
H34C H 0.027200 0.591792 0.400638 0.067 Uiso 1 1 calc R U . . .
C35 C 0.4362(4) 0.5108(3) 0.7014(2) 0.0266(10) Uani 1 1 d . . . . .
C36 C 0.3365(4) 0.4975(3) 0.7269(2) 0.0293(10) Uani 1 1 d . . . . .
H36 H 0.265438 0.526516 0.702056 0.035 Uiso 1 1 calc R U . . .
C37 C 0.3382(4) 0.4430(3) 0.7876(2) 0.0297(11) Uani 1 1 d . . . . .
C38 C 0.4474(4) 0.4048(3) 0.8240(2) 0.0304(11) Uani 1 1 d . . . . .
H38 H 0.451195 0.366850 0.865395 0.036 Uiso 1 1 calc R U . . .
C39 C 0.5495(4) 0.4199(3) 0.8023(3) 0.0306(11) Uani 1 1 d . . . . .
C40 C 0.5433(4) 0.4740(3) 0.7409(2) 0.0281(10) Uani 1 1 d . . . . .
H40 H 0.612548 0.486099 0.725634 0.034 Uiso 1 1 calc R U . . .
C41 C 0.2296(4) 0.4199(3) 0.8135(2) 0.0307(11) Uani 1 1 d . . . . .
C42 C 0.1213(4) 0.4700(4) 0.7683(3) 0.0485(14) Uani 1 1 d . . . . .
H42A H 0.139681 0.538576 0.771723 0.073 Uiso 1 1 calc R U . . .
H42B H 0.054191 0.456546 0.788080 0.073 Uiso 1 1 calc R U . . .
H42C H 0.100839 0.446956 0.716054 0.073 Uiso 1 1 calc R U . . .
C43 C 0.2000(5) 0.3132(4) 0.8009(3) 0.0509(14) Uani 1 1 d . . . . .
H43A H 0.179401 0.295985 0.747528 0.076 Uiso 1 1 calc R U . . .
H43B H 0.132755 0.296311 0.819760 0.076 Uiso 1 1 calc R U . . .
H43C H 0.269025 0.278762 0.827396 0.076 Uiso 1 1 calc R U . . .
C44 C 0.2527(4) 0.4480(4) 0.8960(3) 0.0436(13) Uani 1 1 d . . . . .
H44A H 0.264075 0.517168 0.903296 0.065 Uiso 1 1 calc R U . . .
H44B H 0.324072 0.418461 0.925052 0.065 Uiso 1 1 calc R U . . .
H44C H 0.184688 0.426487 0.912601 0.065 Uiso 1 1 calc R U . . .
C45 C 0.6622(4) 0.3701(3) 0.8439(3) 0.0400(12) Uani 1 1 d . . . . .
C46 C 0.6354(5) 0.2636(4) 0.8378(4) 0.0629(17) Uani 1 1 d . . . . .
H46A H 0.616193 0.241103 0.785484 0.094 Uiso 1 1 calc R U . . .
H46B H 0.567857 0.248987 0.856925 0.094 Uiso 1 1 calc R U . . .
H46C H 0.704975 0.232023 0.867028 0.094 Uiso 1 1 calc R U . . .
C47 C 0.6986(5) 0.4037(4) 0.9272(3) 0.0508(14) Uani 1 1 d . . . . .
H47A H 0.709842 0.472979 0.931590 0.076 Uiso 1 1 calc R U . . .
H47B H 0.772801 0.375412 0.953322 0.076 Uiso 1 1 calc R U . . .
H47C H 0.636101 0.383854 0.949419 0.076 Uiso 1 1 calc R U . . .
C48 C 0.7682(4) 0.3930(4) 0.8149(3) 0.0543(15) Uani 1 1 d . . . . .
H48A H 0.751246 0.367896 0.763343 0.081 Uiso 1 1 calc R U . . .
H48B H 0.838330 0.363762 0.845959 0.081 Uiso 1 1 calc R U . . .
H48C H 0.783205 0.461871 0.816787 0.081 Uiso 1 1 calc R U . . .
C49 C 0.5613(5) 0.9328(4) 0.7341(3) 0.0614(16) Uani 1 1 d . . . . .
H49A H 0.483402 0.913547 0.699899 0.092 Uiso 1 1 calc R U . . .
H49B H 0.620190 0.889165 0.726701 0.092 Uiso 1 1 calc R U . . .
H49C H 0.584117 0.997346 0.724140 0.092 Uiso 1 1 calc R U . . .
C50 C 0.6964(5) 0.9831(4) 0.8951(4) 0.0650(17) Uani 1 1 d . . . . .
H50A H 0.761854 0.944045 0.891901 0.098 Uiso 1 1 calc R U . . .
H50B H 0.692049 0.986522 0.946525 0.098 Uiso 1 1 calc R U . . .
H50C H 0.709951 1.047195 0.879698 0.098 Uiso 1 1 calc R U . . .
C51 C 0.4345(6) 1.0099(4) 0.8391(4) 0.074(2) Uani 1 1 d . . . . .
H51A H 0.455584 1.074443 0.827976 0.111 Uiso 1 1 calc R U . . .
H51B H 0.425776 1.010054 0.889501 0.111 Uiso 1 1 calc R U . . .
H51C H 0.359461 0.987428 0.803093 0.111 Uiso 1 1 calc R U . . .
C52 C 0.6135(5) 0.8007(4) 1.0165(3) 0.0546(15) Uani 1 1 d . . . . .
H52A H 0.689896 0.778525 1.013578 0.082 Uiso 1 1 calc R U . . .
H52B H 0.590535 0.769116 1.056333 0.082 Uiso 1 1 calc R U . . .
H52C H 0.620398 0.869487 1.027036 0.082 Uiso 1 1 calc R U . . .
C53 C 0.3553(5) 0.8066(5) 0.9420(3) 0.0619(17) Uani 1 1 d . . . . .
H53A H 0.358784 0.874968 0.953724 0.093 Uiso 1 1 calc R U . . .
H53B H 0.342023 0.772155 0.983681 0.093 Uiso 1 1 calc R U . . .
H53C H 0.290080 0.790385 0.896936 0.093 Uiso 1 1 calc R U . . .
C54 C 0.4912(5) 0.6392(3) 0.9127(3) 0.0489(14) Uani 1 1 d . . . . .
H54A H 0.422181 0.619074 0.870909 0.073 Uiso 1 1 calc R U . . .
H54B H 0.483927 0.610447 0.958114 0.073 Uiso 1 1 calc R U . . .
H54C H 0.563569 0.618923 0.902078 0.073 Uiso 1 1 calc R U . . .
C55 C 0.2806(5) 0.7657(4) 0.6161(3) 0.0574(14) Uani 1 1 d . U . . .
H55A H 0.279674 0.710998 0.581416 0.069 Uiso 0.51(2) 1 calc R U P A 1
H55B H 0.329750 0.818938 0.605611 0.069 Uiso 0.51(2) 1 calc R U P A 1
H55C H 0.345455 0.798109 0.600901 0.069 Uiso 0.49(2) 1 calc R U P A 2
H55D H 0.252317 0.708166 0.583117 0.069 Uiso 0.49(2) 1 calc R U P A 2
C56 C 0.1508(16) 0.7961(14) 0.6106(10) 0.061(3) Uani 0.51(2) 1 d . U P A 1
H56A H 0.147282 0.866055 0.612321 0.074 Uiso 0.51(2) 1 calc R U P A 1
H56B H 0.093605 0.769642 0.563981 0.074 Uiso 0.51(2) 1 calc R U P A 1
C57 C 0.1234(13) 0.7537(15) 0.6802(9) 0.060(2) Uani 0.51(2) 1 d . U P A 1
H57A H 0.066908 0.791938 0.697605 0.073 Uiso 0.51(2) 1 calc R U P A 1
H57B H 0.091240 0.687224 0.669667 0.073 Uiso 0.51(2) 1 calc R U P A 1
C56B C 0.1860(17) 0.8274(14) 0.6105(10) 0.062(2) Uani 0.49(2) 1 d . U P A 2
H56C H 0.216576 0.893875 0.623898 0.074 Uiso 0.49(2) 1 calc R U P A 2
H56D H 0.130902 0.823906 0.559498 0.074 Uiso 0.49(2) 1 calc R U P A 2
C57B C 0.1294(13) 0.7931(16) 0.6621(10) 0.062(2) Uani 0.49(2) 1 d . U P A 2
H57C H 0.072973 0.739153 0.639561 0.074 Uiso 0.49(2) 1 calc R U P A 2
H57D H 0.085607 0.843760 0.678792 0.074 Uiso 0.49(2) 1 calc R U P A 2
C58 C 0.2358(5) 0.7592(4) 0.7319(3) 0.0543(13) Uani 1 1 d . U . . .
H58A H 0.239173 0.712343 0.770421 0.065 Uiso 0.51(2) 1 calc R U P A 1
H58B H 0.252196 0.823323 0.756846 0.065 Uiso 0.51(2) 1 calc R U P A 1
H58C H 0.264119 0.810227 0.771362 0.065 Uiso 0.49(2) 1 calc R U P A 2
H58D H 0.211496 0.701676 0.753657 0.065 Uiso 0.49(2) 1 calc R U P A 2
C59 C 0.4569(6) 0.9588(4) 0.5013(4) 0.0683(18) Uani 1 1 d . . . . .
H59A H 0.502812 0.903710 0.521759 0.082 Uiso 1 1 calc R U . . .
H59B H 0.410462 0.977210 0.535589 0.082 Uiso 1 1 calc R U . . .
C60 C 0.3730(6) 0.9298(5) 0.4264(4) 0.078(2) Uani 1 1 d . . . . .
H60A H 0.329941 0.985797 0.405118 0.094 Uiso 1 1 calc R U . . .
H60B H 0.419661 0.909107 0.392842 0.094 Uiso 1 1 calc R U . . .
C61 C 0.2840(6) 0.8515(5) 0.4278(4) 0.082(2) Uani 1 1 d . . . . .
H61A H 0.243629 0.827791 0.376775 0.123 Uiso 1 1 calc R U . . .
H61B H 0.225637 0.875798 0.451100 0.123 Uiso 1 1 calc R U . . .
H61C H 0.324659 0.799770 0.456521 0.123 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
Yb1 N2 2.311(4) . ?
Yb1 O1 2.362(3) . ?
Yb1 N1 2.383(4) . ?
Yb1 C35 2.861(4) . ?
Yb1 C12 2.943(4) . ?
Yb1 C11 3.092(4) . ?
Yb1 C54 3.127(5) . ?
Yb1 Si2 3.3346(14) . ?
Yb1 Si1 3.4432(15) . ?
O1 C58 1.440(6) . ?
O1 C55 1.458(6) . ?
C1 C6 1.405(6) . ?
C1 N1 1.406(5) . ?
C1 C2 1.408(6) . ?
N1 C12 1.399(5) . ?
Si1 N2 1.691(4) . ?
Si1 C50 1.864(6) . ?
Si1 C49 1.875(6) . ?
Si1 C51 1.875(6) . ?
Si2 N2 1.672(4) . ?
Si2 C52 1.857(6) . ?
Si2 C53 1.876(6) . ?
Si2 C54 1.884(5) . ?
C2 C3 1.395(6) . ?
C2 C13 1.493(6) . ?
C4 C3 1.386(6) . ?
C4 C5 1.402(6) . ?
C4 C27 1.546(6) . ?
C3 H3 0.9500 . ?
C9 C10 1.393(6) . ?
C9 C8 1.397(6) . ?
C9 C31 1.536(6) . ?
C8 C7 1.380(6) . ?
C8 H8 0.9500 . ?
C7 C12 1.408(6) . ?
C7 C6 1.431(6) . ?
C6 C5 1.394(6) . ?
C5 H5 0.9500 . ?
C10 C11 1.399(6) . ?
C10 H10 0.9500 . ?
C11 C12 1.413(6) . ?
C11 C35 1.507(6) . ?
C13 C14 1.378(6) . ?
C13 C18 1.401(6) . ?
C14 C15 1.409(6) . ?
C14 H14 0.9500 . ?
C15 C16 1.401(6) . ?
C15 C19 1.508(7) . ?
C16 C17 1.396(7) . ?
C16 H16 0.9500 . ?
C17 C18 1.374(6) . ?
C17 C23 1.534(7) . ?
C18 H18 0.9500 . ?
C19 C22 1.525(7) . ?
C19 C21 1.546(7) . ?
C19 C20 1.557(7) . ?
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 C26 1.512(8) . ?
C23 C24 1.516(8) . ?
C23 C25 1.541(8) . ?
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 C29 1.507(7) . ?
C27 C30 1.511(7) . ?
C27 C28 1.535(7) . ?
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 1.507(6) . ?
C31 C33 1.538(6) . ?
C31 C34 1.549(6) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.397(6) . ?
C35 C40 1.399(6) . ?
C36 C37 1.392(6) . ?
C36 H36 0.9500 . ?
C37 C38 1.411(6) . ?
C37 C41 1.522(6) . ?
C38 C39 1.386(6) . ?
C38 H38 0.9500 . ?
C39 C40 1.390(6) . ?
C39 C45 1.544(6) . ?
C40 H40 0.9500 . ?
C41 C44 1.527(7) . ?
C41 C43 1.529(7) . ?
C41 C42 1.530(7) . ?
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 1.519(7) . ?
C45 C48 1.526(7) . ?
C45 C47 1.550(7) . ?
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 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
C55 C56B 1.423(16) . ?
C55 C56 1.581(18) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 H55C 0.9900 . ?
C55 H55D 0.9900 . ?
C56 C57 1.56(2) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.398(14) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C56B C57B 1.41(2) . ?
C56B H56C 0.9900 . ?
C56B H56D 0.9900 . ?
C57B C58 1.633(19) . ?
C57B H57C 0.9900 . ?
C57B H57D 0.9900 . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 H58C 0.9900 . ?
C58 H58D 0.9900 . ?
C59 C60 1.503(10) . ?
C59 C59 1.525(12) 2_676 ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.499(9) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 H61A 0.9800 . ?
C61 H61B 0.9800 . ?
C61 H61C 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
N2 Yb1 O1 91.69(12) . . ?
N2 Yb1 N1 138.51(13) . . ?
O1 Yb1 N1 101.32(11) . . ?
N2 Yb1 C35 147.18(13) . . ?
O1 Yb1 C35 84.85(12) . . ?
N1 Yb1 C35 73.82(12) . . ?
N2 Yb1 C12 158.07(13) . . ?
O1 Yb1 C12 80.62(11) . . ?
N1 Yb1 C12 28.01(11) . . ?
C35 Yb1 C12 53.05(12) . . ?
N2 Yb1 C11 163.33(12) . . ?
O1 Yb1 C11 72.65(11) . . ?
N1 Yb1 C11 53.27(11) . . ?
C35 Yb1 C11 28.99(12) . . ?
C12 Yb1 C11 26.93(11) . . ?
N2 Yb1 C54 61.03(13) . . ?
O1 Yb1 C54 103.66(13) . . ?
N1 Yb1 C54 147.52(13) . . ?
C35 Yb1 C54 88.05(13) . . ?
C12 Yb1 C54 140.70(13) . . ?
C11 Yb1 C54 116.23(12) . . ?
N2 Yb1 Si2 27.57(10) . . ?
O1 Yb1 Si2 95.47(9) . . ?
N1 Yb1 Si2 159.25(8) . . ?
C35 Yb1 Si2 120.21(9) . . ?
C12 Yb1 Si2 172.28(9) . . ?
C11 Yb1 Si2 145.45(8) . . ?
C54 Yb1 Si2 33.70(10) . . ?
N2 Yb1 Si1 25.75(10) . . ?
O1 Yb1 Si1 85.90(9) . . ?
N1 Yb1 Si1 115.56(9) . . ?
C35 Yb1 Si1 168.03(9) . . ?
C12 Yb1 Si1 132.45(9) . . ?
C11 Yb1 Si1 151.32(8) . . ?
C54 Yb1 Si1 86.77(10) . . ?
Si2 Yb1 Si1 53.27(3) . . ?
C58 O1 C55 110.6(4) . . ?
C58 O1 Yb1 121.2(3) . . ?
C55 O1 Yb1 127.4(3) . . ?
C6 C1 N1 111.8(4) . . ?
C6 C1 C2 118.8(4) . . ?
N1 C1 C2 129.4(4) . . ?
C12 N1 C1 103.6(3) . . ?
C12 N1 Yb1 98.9(3) . . ?
C1 N1 Yb1 140.0(3) . . ?
N2 Si1 C50 112.7(2) . . ?
N2 Si1 C49 108.7(2) . . ?
C50 Si1 C49 108.2(3) . . ?
N2 Si1 C51 114.0(2) . . ?
C50 Si1 C51 107.0(3) . . ?
C49 Si1 C51 105.8(3) . . ?
N2 Si1 Yb1 36.41(13) . . ?
C50 Si1 Yb1 124.5(2) . . ?
C49 Si1 Yb1 72.32(19) . . ?
C51 Si1 Yb1 126.7(2) . . ?
N2 Si2 C52 115.7(2) . . ?
N2 Si2 C53 115.8(2) . . ?
C52 Si2 C53 105.3(3) . . ?
N2 Si2 C54 106.4(2) . . ?
C52 Si2 C54 105.8(3) . . ?
C53 Si2 C54 107.2(3) . . ?
N2 Si2 Yb1 39.76(13) . . ?
C52 Si2 Yb1 132.46(19) . . ?
C53 Si2 Yb1 121.9(2) . . ?
C54 Si2 Yb1 67.10(17) . . ?
C3 C2 C1 116.6(4) . . ?
C3 C2 C13 118.9(4) . . ?
C1 C2 C13 124.5(4) . . ?
Si2 N2 Si1 129.3(2) . . ?
Si2 N2 Yb1 112.67(19) . . ?
Si1 N2 Yb1 117.8(2) . . ?
C3 C4 C5 117.5(4) . . ?
C3 C4 C27 121.3(4) . . ?
C5 C4 C27 120.9(4) . . ?
C4 C3 C2 125.4(4) . . ?
C4 C3 H3 117.3 . . ?
C2 C3 H3 117.3 . . ?
C10 C9 C8 116.7(4) . . ?
C10 C9 C31 122.3(4) . . ?
C8 C9 C31 120.8(4) . . ?
C7 C8 C9 120.9(4) . . ?
C7 C8 H8 119.5 . . ?
C9 C8 H8 119.5 . . ?
C8 C7 C12 121.5(4) . . ?
C8 C7 C6 133.1(4) . . ?
C12 C7 C6 105.2(4) . . ?
C5 C6 C1 123.0(4) . . ?
C5 C6 C7 130.4(4) . . ?
C1 C6 C7 106.6(4) . . ?
C6 C5 C4 118.7(4) . . ?
C6 C5 H5 120.7 . . ?
C4 C5 H5 120.7 . . ?
C9 C10 C11 124.1(4) . . ?
C9 C10 H10 118.0 . . ?
C11 C10 H10 118.0 . . ?
C10 C11 C12 117.5(4) . . ?
C10 C11 C35 117.1(4) . . ?
C12 C11 C35 125.3(4) . . ?
C10 C11 Yb1 145.5(3) . . ?
C12 C11 Yb1 70.7(2) . . ?
C35 C11 Yb1 67.0(2) . . ?
N1 C12 C7 112.6(4) . . ?
N1 C12 C11 128.8(4) . . ?
C7 C12 C11 118.6(4) . . ?
N1 C12 Yb1 53.1(2) . . ?
C7 C12 Yb1 145.3(3) . . ?
C11 C12 Yb1 82.4(3) . . ?
C14 C13 C18 117.6(4) . . ?
C14 C13 C2 122.6(4) . . ?
C18 C13 C2 119.7(4) . . ?
C13 C14 C15 122.3(4) . . ?
C13 C14 H14 118.8 . . ?
C15 C14 H14 118.8 . . ?
C16 C15 C14 117.2(4) . . ?
C16 C15 C19 122.9(4) . . ?
C14 C15 C19 119.9(4) . . ?
C17 C16 C15 122.1(4) . . ?
C17 C16 H16 118.9 . . ?
C15 C16 H16 118.9 . . ?
C18 C17 C16 117.8(4) . . ?
C18 C17 C23 120.4(4) . . ?
C16 C17 C23 121.8(4) . . ?
C17 C18 C13 122.9(4) . . ?
C17 C18 H18 118.6 . . ?
C13 C18 H18 118.6 . . ?
C15 C19 C22 110.7(4) . . ?
C15 C19 C21 112.3(4) . . ?
C22 C19 C21 108.2(4) . . ?
C15 C19 C20 109.2(4) . . ?
C22 C19 C20 109.6(4) . . ?
C21 C19 C20 106.6(4) . . ?
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 . . ?
C26 C23 C24 108.9(5) . . ?
C26 C23 C17 109.0(4) . . ?
C24 C23 C17 112.6(4) . . ?
C26 C23 C25 110.8(5) . . ?
C24 C23 C25 107.4(5) . . ?
C17 C23 C25 108.3(4) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C29 C27 C30 109.1(5) . . ?
C29 C27 C28 107.2(4) . . ?
C30 C27 C28 108.6(4) . . ?
C29 C27 C4 109.2(4) . . ?
C30 C27 C4 111.9(4) . . ?
C28 C27 C4 110.8(4) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C9 112.5(4) . . ?
C32 C31 C33 108.4(4) . . ?
C9 C31 C33 112.0(4) . . ?
C32 C31 C34 109.2(4) . . ?
C9 C31 C34 106.2(4) . . ?
C33 C31 C34 108.4(4) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C40 119.3(4) . . ?
C36 C35 C11 119.2(4) . . ?
C40 C35 C11 121.0(4) . . ?
C36 C35 Yb1 101.1(3) . . ?
C40 C35 Yb1 92.1(3) . . ?
C11 C35 Yb1 84.0(2) . . ?
C37 C36 C35 121.9(4) . . ?
C37 C36 H36 119.0 . . ?
C35 C36 H36 119.0 . . ?
C36 C37 C38 116.5(4) . . ?
C36 C37 C41 123.8(4) . . ?
C38 C37 C41 119.6(4) . . ?
C39 C38 C37 123.1(4) . . ?
C39 C38 H38 118.4 . . ?
C37 C38 H38 118.4 . . ?
C38 C39 C40 118.4(4) . . ?
C38 C39 C45 118.5(4) . . ?
C40 C39 C45 123.0(4) . . ?
C39 C40 C35 120.7(4) . . ?
C39 C40 H40 119.7 . . ?
C35 C40 H40 119.7 . . ?
C37 C41 C44 111.1(3) . . ?
C37 C41 C43 108.2(4) . . ?
C44 C41 C43 109.6(4) . . ?
C37 C41 C42 111.5(4) . . ?
C44 C41 C42 109.1(4) . . ?
C43 C41 C42 107.3(4) . . ?
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 C48 109.5(4) . . ?
C46 C45 C39 109.2(4) . . ?
C48 C45 C39 113.3(4) . . ?
C46 C45 C47 108.8(4) . . ?
C48 C45 C47 106.9(4) . . ?
C39 C45 C47 109.1(4) . . ?
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 . . ?
Si1 C49 H49A 109.5 . . ?
Si1 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
Si1 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
Si1 C50 H50A 109.5 . . ?
Si1 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
Si1 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
Si1 C51 H51A 109.5 . . ?
Si1 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
Si1 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
Si2 C52 H52A 109.5 . . ?
Si2 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
Si2 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
Si2 C53 H53A 109.5 . . ?
Si2 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
Si2 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
Si2 C54 Yb1 79.19(17) . . ?
Si2 C54 H54A 109.5 . . ?
Yb1 C54 H54A 66.9 . . ?
Si2 C54 H54B 109.5 . . ?
Yb1 C54 H54B 171.3 . . ?
H54A C54 H54B 109.5 . . ?
Si2 C54 H54C 109.5 . . ?
Yb1 C54 H54C 65.9 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C56B C55 O1 107.4(8) . . ?
O1 C55 C56 101.7(8) . . ?
O1 C55 H55A 111.4 . . ?
C56 C55 H55A 111.4 . . ?
O1 C55 H55B 111.4 . . ?
C56 C55 H55B 111.4 . . ?
H55A C55 H55B 109.3 . . ?
C56B C55 H55C 110.2 . . ?
O1 C55 H55C 110.2 . . ?
C56B C55 H55D 110.2 . . ?
O1 C55 H55D 110.2 . . ?
H55C C55 H55D 108.5 . . ?
C57 C56 C55 104.3(10) . . ?
C57 C56 H56A 110.9 . . ?
C55 C56 H56A 110.9 . . ?
C57 C56 H56B 110.9 . . ?
C55 C56 H56B 110.9 . . ?
H56A C56 H56B 108.9 . . ?
C58 C57 C56 101.5(11) . . ?
C58 C57 H57A 111.5 . . ?
C56 C57 H57A 111.5 . . ?
C58 C57 H57B 111.5 . . ?
C56 C57 H57B 111.5 . . ?
H57A C57 H57B 109.3 . . ?
C57B C56B C55 103.8(12) . . ?
C57B C56B H56C 111.0 . . ?
C55 C56B H56C 111.0 . . ?
C57B C56B H56D 111.0 . . ?
C55 C56B H56D 111.0 . . ?
H56C C56B H56D 109.0 . . ?
C56B C57B C58 105.5(11) . . ?
C56B C57B H57C 110.6 . . ?
C58 C57B H57C 110.6 . . ?
C56B C57B H57D 110.6 . . ?
C58 C57B H57D 110.6 . . ?
H57C C57B H57D 108.8 . . ?
C57 C58 O1 108.8(8) . . ?
O1 C58 C57B 99.2(8) . . ?
C57 C58 H58A 109.9 . . ?
O1 C58 H58A 109.9 . . ?
C57 C58 H58B 109.9 . . ?
O1 C58 H58B 109.9 . . ?
H58A C58 H58B 108.3 . . ?
O1 C58 H58C 111.9 . . ?
C57B C58 H58C 111.9 . . ?
O1 C58 H58D 111.9 . . ?
C57B C58 H58D 111.9 . . ?
H58C C58 H58D 109.6 . . ?
C60 C59 C59 113.2(7) . 2_676 ?
C60 C59 H59A 108.9 . . ?
C59 C59 H59A 108.9 2_676 . ?
C60 C59 H59B 108.9 . . ?
C59 C59 H59B 108.9 2_676 . ?
H59A C59 H59B 107.8 . . ?
C61 C60 C59 114.3(6) . . ?
C61 C60 H60A 108.7 . . ?
C59 C60 H60A 108.7 . . ?
C61 C60 H60B 108.7 . . ?
C59 C60 H60B 108.7 . . ?
H60A C60 H60B 107.6 . . ?
C60 C61 H61A 109.5 . . ?
C60 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C60 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?

_refine_diff_density_max         0.536
_refine_diff_density_min         -0.589
_refine_diff_density_rms         0.088



####################################################################### 
# 
# 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_AHA03C
_database_code_depnum_ccdc_archive 'CCDC 2372500'
loop_
_audit_author_name
_audit_author_address
'Alexander Hinz'
;Karlsruhe Institute of Technology
Germany
;
_audit_update_record             
;
2024-07-22 deposited with the CCDC.	2024-09-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H73 N O Yb'
_chemical_formula_sum            'C52 H73 N O Yb'
_chemical_formula_weight         901.15

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'
Yb Yb -0.3850 5.5486 '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                   12.930(2)
_cell_length_b                   13.419(2)
_cell_length_c                   13.9153(19)
_cell_angle_alpha                74.266(12)
_cell_angle_beta                 86.131(12)
_cell_angle_gamma                76.624(13)
_cell_volume                     2260.9(6)
_cell_formula_units_Z            2
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    20312
_cell_measurement_theta_min      1.89
_cell_measurement_theta_max      29.65

_exptl_crystal_description       plate
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.324
_exptl_crystal_F_000             940
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.179
_exptl_crystal_size_mid          0.105
_exptl_crystal_size_min          0.031
_exptl_absorpt_coefficient_mu    2.105
_shelx_estimated_absorpt_T_min   0.704
_shelx_estimated_absorpt_T_max   0.938
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_correction_T_min  0.5381
_exptl_absorpt_correction_T_max  1.0000
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'

_diffrn_detector                 Pilatus200K
_diffrn_detector_type            'DECTRIS PILATUS 200K'
_diffrn_detector_area_resol_mean 5.81

_diffrn_source                   'Mo Genix 3D HF'
_diffrn_source_type              ?
_diffrn_radiation_probe          x-ray
_diffrn_source_target            ?
_diffrn_source_voltage           50
_diffrn_source_current           1.000
_diffrn_source_power             0.050
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'

_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_measurement_details      
; 517 frames, detector distance = 40 mm
;
_diffrn_reflns_number            20802
_diffrn_reflns_av_unetI/netI     0.1020
_diffrn_reflns_av_R_equivalents  0.0792
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_theta_min         1.906
_diffrn_reflns_theta_max         25.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.985
_diffrn_measured_fraction_theta_full 0.989
_diffrn_reflns_Laue_measured_fraction_max 0.985
_diffrn_reflns_Laue_measured_fraction_full 0.989
_diffrn_reflns_point_group_measured_fraction_max 0.985
_diffrn_reflns_point_group_measured_fraction_full 0.989
_reflns_number_total             8751
_reflns_number_gt                6221
_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       
;
X-Area Pilatus3_SV 1.31.150.0 (STOE, 2018)
;
_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_reduction        
;
X-Area Integrate 1.73.1.0 (STOE, 2018)
X-Area LANA 1.73.2.0 (STOE, 2018)
;
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.84, Darmstadt 2018
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'

_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)+(0.0536P)²+22.4962P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         8751
_refine_ls_number_parameters     548
_refine_ls_number_restraints     162
_refine_ls_R_factor_all          0.1035
_refine_ls_R_factor_gt           0.0623
_refine_ls_wR_factor_ref         0.1695
_refine_ls_wR_factor_gt          0.1334
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.072
_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
Yb01 Yb 0.45886(3) 0.49731(3) 0.12169(3) 0.02911(14) Uani 1 1 d . . . . .
O1 O 0.2919(5) 0.4558(5) 0.1387(4) 0.0335(15) Uani 1 1 d . . . . .
N1 N 0.5871(5) 0.4339(5) 0.2472(4) 0.0154(13) Uani 1 1 d . . . . .
C1 C 0.6397(6) 0.5160(5) 0.2265(5) 0.0147(15) Uani 1 1 d . . . . .
C2 C 0.5923(6) 0.6245(6) 0.2089(5) 0.0192(16) Uani 1 1 d . . . . .
C3 C 0.6592(7) 0.6949(6) 0.1856(6) 0.0247(18) Uani 1 1 d . . . . .
H3 H 0.628406 0.768791 0.170789 0.030 Uiso 1 1 calc R U . . .
C4 C 0.7704(6) 0.6620(6) 0.1828(5) 0.0169(15) Uani 1 1 d . . . . .
C5 C 0.8138(6) 0.5552(6) 0.2019(5) 0.0205(16) Uani 1 1 d . . . . .
H5 H 0.888835 0.530963 0.200989 0.025 Uiso 1 1 calc R U . . .
C6 C 0.7489(6) 0.4812(6) 0.2228(5) 0.0179(16) Uani 1 1 d . . . . .
C7 C 0.7698(6) 0.3679(6) 0.2464(5) 0.0180(16) Uani 1 1 d . . . . .
C8 C 0.8612(6) 0.2867(6) 0.2562(5) 0.0189(16) Uani 1 1 d . . . . .
H8 H 0.929059 0.303848 0.246114 0.023 Uiso 1 1 calc R U . . .
C9 C 0.8539(7) 0.1814(6) 0.2804(5) 0.0204(17) Uani 1 1 d . . . . .
C10 C 0.7513(7) 0.1617(6) 0.2919(5) 0.0219(17) Uani 1 1 d . . . . .
H10 H 0.745343 0.089810 0.306876 0.026 Uiso 1 1 calc R U . . .
C11 C 0.6575(6) 0.2394(6) 0.2831(5) 0.0202(17) Uani 1 1 d . . . . .
C12 C 0.6682(6) 0.3451(6) 0.2600(5) 0.0159(15) Uani 1 1 d . . . . .
C13 C 0.4767(6) 0.6602(6) 0.2188(5) 0.0172(16) Uani 1 1 d . . . . .
C14 C 0.4289(6) 0.6346(6) 0.3120(5) 0.0172(16) Uani 1 1 d . . . . .
H14 H 0.471751 0.593740 0.368147 0.021 Uiso 1 1 calc R U . . .
C15 C 0.3217(6) 0.6667(6) 0.3251(5) 0.0202(17) Uani 1 1 d . . . . .
C16 C 0.2600(6) 0.7219(6) 0.2408(6) 0.0225(17) Uani 1 1 d . . . . .
H16 H 0.185171 0.741907 0.248709 0.027 Uiso 1 1 calc R U . . .
C17 C 0.3027(7) 0.7485(6) 0.1471(5) 0.0224(17) Uani 1 1 d . . . . .
C18 C 0.4126(6) 0.7201(6) 0.1378(5) 0.0180(16) Uani 1 1 d . . . . .
H18 H 0.444673 0.742175 0.074401 0.022 Uiso 1 1 calc R U . . .
C19 C 0.2697(7) 0.6498(7) 0.4293(6) 0.0272(19) Uani 1 1 d . . . . .
C20 C 0.3474(8) 0.5787(8) 0.5073(6) 0.034(2) Uani 1 1 d . . . . .
H20A H 0.312459 0.568424 0.572888 0.051 Uiso 1 1 calc R U . . .
H20B H 0.407695 0.611317 0.507884 0.051 Uiso 1 1 calc R U . . .
H20C H 0.372815 0.509888 0.492260 0.051 Uiso 1 1 calc R U . . .
C21 C 0.1765(8) 0.5971(9) 0.4320(7) 0.044(3) Uani 1 1 d . . . . .
H21A H 0.145812 0.583587 0.499394 0.066 Uiso 1 1 calc R U . . .
H21B H 0.201534 0.529747 0.414035 0.066 Uiso 1 1 calc R U . . .
H21C H 0.122281 0.644091 0.384351 0.066 Uiso 1 1 calc R U . . .
C22 C 0.2330(9) 0.7552(8) 0.4521(6) 0.046(3) Uani 1 1 d . . . . .
H22A H 0.205395 0.744863 0.520592 0.069 Uiso 1 1 calc R U . . .
H22B H 0.176630 0.799743 0.405464 0.069 Uiso 1 1 calc R U . . .
H22C H 0.292806 0.790135 0.445113 0.069 Uiso 1 1 calc R U . . .
C23 C 0.2327(6) 0.8024(6) 0.0555(5) 0.0202(16) Uani 1 1 d . . . . .
C24 C 0.1899(9) 0.7181(8) 0.0267(7) 0.044(3) Uani 1 1 d . . . . .
H24A H 0.140134 0.751975 -0.028901 0.066 Uiso 1 1 calc R U . . .
H24B H 0.152988 0.680564 0.084051 0.066 Uiso 1 1 calc R U . . .
H24C H 0.249006 0.667488 0.006386 0.066 Uiso 1 1 calc R U . . .
C25 C 0.1410(7) 0.8891(7) 0.0758(6) 0.031(2) Uani 1 1 d . . . . .
H25A H 0.095529 0.919842 0.016741 0.046 Uiso 1 1 calc R U . . .
H25B H 0.169500 0.944774 0.090929 0.046 Uiso 1 1 calc R U . . .
H25C H 0.099077 0.858451 0.132829 0.046 Uiso 1 1 calc R U . . .
C26 C 0.2933(8) 0.8547(7) -0.0323(6) 0.037(2) Uani 1 1 d . . . . .
H26A H 0.245384 0.888136 -0.089403 0.056 Uiso 1 1 calc R U . . .
H26B H 0.351478 0.801158 -0.049703 0.056 Uiso 1 1 calc R U . . .
H26C H 0.322434 0.908782 -0.015079 0.056 Uiso 1 1 calc R U . . .
C27 C 0.8418(7) 0.7404(6) 0.1606(6) 0.0236(17) Uani 1 1 d . . . . .
C28 C 0.7833(7) 0.8529(7) 0.1541(7) 0.033(2) Uani 1 1 d . . . . .
H28A H 0.834350 0.898819 0.142345 0.049 Uiso 1 1 calc R U . . .
H28B H 0.745076 0.855913 0.216850 0.049 Uiso 1 1 calc R U . . .
H28C H 0.732565 0.877165 0.098922 0.049 Uiso 1 1 calc R U . . .
C29 C 0.8996(7) 0.7392(7) 0.0606(6) 0.0281(19) Uani 1 1 d . . . . .
H29A H 0.946152 0.789720 0.046748 0.042 Uiso 1 1 calc R U . . .
H29B H 0.847242 0.759509 0.007083 0.042 Uiso 1 1 calc R U . . .
H29C H 0.942301 0.667736 0.064290 0.042 Uiso 1 1 calc R U . . .
C30 C 0.9238(7) 0.7110(8) 0.2420(6) 0.033(2) Uani 1 1 d . . . . .
H30A H 0.968096 0.763586 0.227906 0.049 Uiso 1 1 calc R U . . .
H30B H 0.968673 0.640702 0.244448 0.049 Uiso 1 1 calc R U . . .
H30C H 0.887775 0.709756 0.306468 0.049 Uiso 1 1 calc R U . . .
C31 C 0.9536(6) 0.0955(6) 0.2946(6) 0.0212(17) Uani 1 1 d . . . . .
C32 C 1.0143(8) 0.1034(8) 0.1981(7) 0.041(2) Uani 1 1 d . U . . .
H32A H 1.078831 0.046615 0.207686 0.061 Uiso 1 1 calc R U . . .
H32B H 1.033832 0.172466 0.176463 0.061 Uiso 1 1 calc R U . . .
H32C H 0.969861 0.096243 0.147103 0.061 Uiso 1 1 calc R U . . .
C33 C 1.0216(7) 0.1057(7) 0.3736(7) 0.033(2) Uani 1 1 d . . . . .
H33A H 1.084743 0.047307 0.384808 0.050 Uiso 1 1 calc R U . . .
H33B H 0.980766 0.102770 0.435866 0.050 Uiso 1 1 calc R U . . .
H33C H 1.043402 0.173598 0.351462 0.050 Uiso 1 1 calc R U . . .
C34 C 0.9313(8) -0.0146(7) 0.3258(9) 0.047(3) Uani 1 1 d . . . . .
H34A H 0.998574 -0.067602 0.332278 0.071 Uiso 1 1 calc R U . . .
H34B H 0.887206 -0.022952 0.275166 0.071 Uiso 1 1 calc R U . . .
H34C H 0.893697 -0.024502 0.390020 0.071 Uiso 1 1 calc R U . . .
C35 C 0.5550(6) 0.2068(5) 0.3025(5) 0.0163(15) Uani 1 1 d . . . . .
C36 C 0.5237(6) 0.1499(6) 0.2460(6) 0.0215(17) Uani 1 1 d . . . . .
H36 H 0.566689 0.135817 0.190996 0.026 Uiso 1 1 calc R U . . .
C37 C 0.4320(6) 0.1126(6) 0.2664(6) 0.0209(17) Uani 1 1 d . . . . .
C38 C 0.3722(7) 0.1331(6) 0.3470(6) 0.0230(17) Uani 1 1 d . . . . .
H38 H 0.308609 0.107883 0.362245 0.028 Uiso 1 1 calc R U . . .
C39 C 0.4013(7) 0.1895(6) 0.4070(6) 0.0210(17) Uani 1 1 d . . . . .
C40 C 0.4915(7) 0.2285(6) 0.3818(6) 0.0223(17) Uani 1 1 d . . . . .
H40 H 0.510663 0.271050 0.419239 0.027 Uiso 1 1 calc R U . . .
C41 C 0.3975(10) 0.0492(10) 0.2028(9) 0.0338(18) Uani 0.818(12) 1 d D U P A 1
C42 C 0.4919(10) -0.0191(12) 0.1658(12) 0.049(3) Uani 0.818(12) 1 d D U P A 1
H42A H 0.467744 -0.065166 0.132393 0.073 Uiso 0.818(12) 1 calc R U P A 1
H42B H 0.537247 -0.062966 0.222392 0.073 Uiso 0.818(12) 1 calc R U P A 1
H42C H 0.532551 0.026015 0.118517 0.073 Uiso 0.818(12) 1 calc R U P A 1
C43 C 0.3442(11) -0.0391(10) 0.2704(9) 0.047(3) Uani 0.818(12) 1 d D U P A 1
H43A H 0.342310 -0.092130 0.234455 0.070 Uiso 0.818(12) 1 calc R U P A 1
H43B H 0.271605 -0.007050 0.287276 0.070 Uiso 0.818(12) 1 calc R U P A 1
H43C H 0.385472 -0.073365 0.331783 0.070 Uiso 0.818(12) 1 calc R U P A 1
C44 C 0.3183(13) 0.1171(11) 0.1305(11) 0.060(3) Uani 0.818(12) 1 d D U P A 1
H44A H 0.283947 0.073157 0.102813 0.090 Uiso 0.818(12) 1 calc R U P A 1
H44B H 0.352641 0.162211 0.076489 0.090 Uiso 0.818(12) 1 calc R U P A 1
H44C H 0.264765 0.161831 0.163194 0.090 Uiso 0.818(12) 1 calc R U P A 1
C41B C 0.397(3) 0.040(3) 0.208(3) 0.0338(18) Uani 0.182(12) 1 d D U P A 2
C42B C 0.464(4) 0.034(4) 0.117(3) 0.041(5) Uani 0.182(12) 1 d D U P A 2
H42D H 0.538780 0.023181 0.133242 0.061 Uiso 0.182(12) 1 calc R U P A 2
H42E H 0.453921 -0.025841 0.093259 0.061 Uiso 0.182(12) 1 calc R U P A 2
H42F H 0.442463 0.100035 0.064499 0.061 Uiso 0.182(12) 1 calc R U P A 2
C43B C 0.436(4) -0.076(3) 0.274(3) 0.046(5) Uani 0.182(12) 1 d D U P A 2
H43D H 0.513163 -0.091840 0.282348 0.069 Uiso 0.182(12) 1 calc R U P A 2
H43E H 0.401572 -0.083628 0.340261 0.069 Uiso 0.182(12) 1 calc R U P A 2
H43F H 0.417286 -0.126370 0.242303 0.069 Uiso 0.182(12) 1 calc R U P A 2
C44B C 0.283(3) 0.055(4) 0.201(4) 0.042(5) Uani 0.182(12) 1 d D U P A 2
H44D H 0.249608 0.057774 0.265940 0.062 Uiso 0.182(12) 1 calc R U P A 2
H44E H 0.254669 0.122477 0.151378 0.062 Uiso 0.182(12) 1 calc R U P A 2
H44F H 0.266127 -0.003399 0.180139 0.062 Uiso 0.182(12) 1 calc R U P A 2
C45 C 0.3384(7) 0.1974(7) 0.5029(6) 0.0273(19) Uani 1 1 d . . . . .
C46 C 0.3521(9) 0.0854(7) 0.5706(6) 0.040(2) Uani 1 1 d . . . . .
H46A H 0.315024 0.087694 0.634020 0.060 Uiso 1 1 calc R U . . .
H46B H 0.427909 0.054256 0.583226 0.060 Uiso 1 1 calc R U . . .
H46C H 0.322219 0.042116 0.538171 0.060 Uiso 1 1 calc R U . . .
C47 C 0.2209(7) 0.2443(8) 0.4796(7) 0.038(2) Uani 1 1 d . . . . .
H47A H 0.180884 0.243409 0.542110 0.056 Uiso 1 1 calc R U . . .
H47B H 0.194536 0.202041 0.443412 0.056 Uiso 1 1 calc R U . . .
H47C H 0.211854 0.317625 0.438429 0.056 Uiso 1 1 calc R U . . .
C48 C 0.3786(8) 0.2648(8) 0.5565(7) 0.038(2) Uani 1 1 d . . . . .
H48A H 0.332081 0.273767 0.613544 0.057 Uiso 1 1 calc R U . . .
H48B H 0.378751 0.334508 0.510514 0.057 Uiso 1 1 calc R U . . .
H48C H 0.451029 0.229877 0.580153 0.057 Uiso 1 1 calc R U . . .
C49 C 0.2348(9) 0.4399(9) 0.2312(7) 0.046(3) Uani 1 1 d . . . . .
H49A H 0.207297 0.508578 0.247770 0.055 Uiso 1 1 calc R U . . .
H49B H 0.282150 0.392041 0.285790 0.055 Uiso 1 1 calc R U . . .
C50 C 0.1458(10) 0.3922(11) 0.2194(9) 0.059(3) Uani 1 1 d . . . . .
H50A H 0.165714 0.313752 0.242900 0.071 Uiso 1 1 calc R U . . .
H50B H 0.082003 0.418585 0.256646 0.071 Uiso 1 1 calc R U . . .
C51 C 0.1267(9) 0.4275(10) 0.1106(8) 0.050(3) Uani 1 1 d . . . . .
H51A H 0.076479 0.497572 0.092333 0.060 Uiso 1 1 calc R U . . .
H51B H 0.097252 0.375688 0.088441 0.060 Uiso 1 1 calc R U . . .
C52 C 0.2323(9) 0.4345(9) 0.0651(8) 0.045(3) Uani 1 1 d . . . . .
H52A H 0.267953 0.366998 0.049558 0.054 Uiso 1 1 calc R U . . .
H52B H 0.225537 0.492570 0.002700 0.054 Uiso 1 1 calc R U . . .
H1 H 0.498(8) 0.608(8) -0.028(7) 0.054 Uiso 1 1 d . U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Yb01 O1 2.334(7) . ?
Yb01 N1 2.336(6) . ?
Yb01 C13 2.921(7) . ?
Yb01 C1 2.931(7) . ?
Yb01 C18 2.977(7) . ?
Yb01 C2 3.183(8) . ?
Yb01 Yb01 3.4676(9) 2_665 ?
Yb01 H1 2.31(10) . ?
Yb01 H1 2.13(10) 2_665 ?
O1 C49 1.430(11) . ?
O1 C52 1.445(11) . ?
N1 C12 1.372(9) . ?
N1 C1 1.382(9) . ?
C1 C6 1.382(10) . ?
C1 C2 1.403(10) . ?
C2 C3 1.385(11) . ?
C2 C13 1.469(11) . ?
C3 C4 1.404(11) . ?
C3 H3 0.9500 . ?
C4 C5 1.372(10) . ?
C4 C27 1.513(11) . ?
C5 C6 1.404(11) . ?
C5 H5 0.9500 . ?
C6 C7 1.429(10) . ?
C7 C8 1.396(10) . ?
C7 C12 1.405(10) . ?
C8 C9 1.385(10) . ?
C8 H8 0.9500 . ?
C9 C10 1.402(11) . ?
C9 C31 1.500(10) . ?
C10 C11 1.393(11) . ?
C10 H10 0.9500 . ?
C11 C12 1.404(10) . ?
C11 C35 1.476(11) . ?
C13 C18 1.390(11) . ?
C13 C14 1.390(10) . ?
C14 C15 1.368(11) . ?
C14 H14 0.9500 . ?
C15 C16 1.393(11) . ?
C15 C19 1.539(10) . ?
C16 C17 1.368(11) . ?
C16 H16 0.9500 . ?
C17 C18 1.391(11) . ?
C17 C23 1.523(10) . ?
C18 H18 0.9500 . ?
C19 C20 1.496(12) . ?
C19 C22 1.497(12) . ?
C19 C21 1.525(13) . ?
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 C26 1.503(12) . ?
C23 C24 1.520(12) . ?
C23 C25 1.528(11) . ?
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 C28 1.505(11) . ?
C27 C30 1.514(12) . ?
C27 C29 1.536(11) . ?
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 1.500(11) . ?
C31 C33 1.505(11) . ?
C31 C34 1.512(12) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.369(11) . ?
C35 C40 1.385(10) . ?
C36 C37 1.375(11) . ?
C36 H36 0.9500 . ?
C37 C38 1.372(11) . ?
C37 C41 1.531(13) . ?
C37 C41B 1.58(3) . ?
C38 C39 1.388(11) . ?
C38 H38 0.9500 . ?
C39 C40 1.374(11) . ?
C39 C45 1.531(11) . ?
C40 H40 0.9500 . ?
C41 C44 1.450(17) . ?
C41 C42 1.500(15) . ?
C41 C43 1.565(16) . ?
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 . ?
C41B C44B 1.450(19) . ?
C41B C42B 1.499(17) . ?
C41B C43B 1.567(18) . ?
C42B H42D 0.9800 . ?
C42B H42E 0.9800 . ?
C42B H42F 0.9800 . ?
C43B H43D 0.9800 . ?
C43B H43E 0.9800 . ?
C43B H43F 0.9800 . ?
C44B H44D 0.9800 . ?
C44B H44E 0.9800 . ?
C44B H44F 0.9800 . ?
C45 C48 1.509(12) . ?
C45 C46 1.519(12) . ?
C45 C47 1.523(12) . ?
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 . ?
C49 C50 1.479(15) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.478(16) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.478(15) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 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 Yb01 N1 123.8(2) . . ?
O1 Yb01 C13 114.0(2) . . ?
N1 Yb01 C13 67.8(2) . . ?
O1 Yb01 C1 145.73(19) . . ?
N1 Yb01 C1 27.6(2) . . ?
C13 Yb01 C1 50.5(2) . . ?
O1 Yb01 C18 103.5(2) . . ?
N1 Yb01 C18 94.6(2) . . ?
C13 Yb01 C18 27.2(2) . . ?
C1 Yb01 C18 73.8(2) . . ?
O1 Yb01 C2 139.99(19) . . ?
N1 Yb01 C2 50.7(2) . . ?
C13 Yb01 C2 27.4(2) . . ?
C1 Yb01 C2 26.13(19) . . ?
C18 Yb01 C2 47.8(2) . . ?
O1 Yb01 Yb01 106.39(14) . 2_665 ?
N1 Yb01 Yb01 118.23(14) . 2_665 ?
C13 Yb01 Yb01 123.34(15) . 2_665 ?
C1 Yb01 Yb01 106.96(14) . 2_665 ?
C18 Yb01 Yb01 107.13(14) . 2_665 ?
C2 Yb01 Yb01 108.78(13) . 2_665 ?
O1 Yb01 H1 118(3) . . ?
N1 Yb01 H1 119(3) . . ?
C13 Yb01 H1 88(3) . . ?
C1 Yb01 H1 94(3) . . ?
C18 Yb01 H1 70(3) . . ?
C2 Yb01 H1 82(3) . . ?
Yb01 Yb01 H1 37(3) 2_665 . ?
O1 Yb01 H1 87(3) . 2_665 ?
N1 Yb01 H1 104(3) . 2_665 ?
C13 Yb01 H1 158(3) . 2_665 ?
C1 Yb01 H1 113(3) . 2_665 ?
C18 Yb01 H1 148(3) . 2_665 ?
C2 Yb01 H1 132(3) . 2_665 ?
Yb01 Yb01 H1 41(3) 2_665 2_665 ?
H1 Yb01 H1 77(4) . 2_665 ?
C49 O1 C52 108.6(7) . . ?
C49 O1 Yb01 122.8(5) . . ?
C52 O1 Yb01 128.4(6) . . ?
C12 N1 C1 103.4(6) . . ?
C12 N1 Yb01 127.2(5) . . ?
C1 N1 Yb01 101.0(4) . . ?
N1 C1 C6 112.7(6) . . ?
N1 C1 C2 126.2(7) . . ?
C6 C1 C2 121.2(7) . . ?
N1 C1 Yb01 51.5(3) . . ?
C6 C1 Yb01 135.3(5) . . ?
C2 C1 Yb01 87.0(5) . . ?
C3 C2 C1 117.2(7) . . ?
C3 C2 C13 122.1(7) . . ?
C1 C2 C13 120.6(7) . . ?
C3 C2 Yb01 145.3(5) . . ?
C1 C2 Yb01 66.9(4) . . ?
C13 C2 Yb01 66.3(4) . . ?
C2 C3 C4 123.1(7) . . ?
C2 C3 H3 118.5 . . ?
C4 C3 H3 118.5 . . ?
C5 C4 C3 117.9(7) . . ?
C5 C4 C27 120.1(7) . . ?
C3 C4 C27 122.0(7) . . ?
C4 C5 C6 121.0(7) . . ?
C4 C5 H5 119.5 . . ?
C6 C5 H5 119.5 . . ?
C1 C6 C5 119.6(7) . . ?
C1 C6 C7 106.5(6) . . ?
C5 C6 C7 133.9(7) . . ?
C8 C7 C12 121.0(7) . . ?
C8 C7 C6 135.0(7) . . ?
C12 C7 C6 103.9(6) . . ?
C9 C8 C7 120.7(7) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C8 C9 C10 116.8(7) . . ?
C8 C9 C31 119.6(7) . . ?
C10 C9 C31 123.7(7) . . ?
C11 C10 C9 125.0(7) . . ?
C11 C10 H10 117.5 . . ?
C9 C10 H10 117.5 . . ?
C10 C11 C12 116.6(7) . . ?
C10 C11 C35 119.1(7) . . ?
C12 C11 C35 124.3(7) . . ?
N1 C12 C11 126.5(7) . . ?
N1 C12 C7 113.5(6) . . ?
C11 C12 C7 120.0(7) . . ?
C18 C13 C14 118.2(7) . . ?
C18 C13 C2 122.2(7) . . ?
C14 C13 C2 119.6(7) . . ?
C18 C13 Yb01 78.6(4) . . ?
C14 C13 Yb01 106.2(5) . . ?
C2 C13 Yb01 86.3(4) . . ?
C15 C14 C13 121.7(7) . . ?
C15 C14 H14 119.2 . . ?
C13 C14 H14 119.2 . . ?
C14 C15 C16 118.0(7) . . ?
C14 C15 C19 122.1(7) . . ?
C16 C15 C19 119.9(7) . . ?
C17 C16 C15 122.8(8) . . ?
C17 C16 H16 118.6 . . ?
C15 C16 H16 118.6 . . ?
C16 C17 C18 117.5(7) . . ?
C16 C17 C23 121.6(7) . . ?
C18 C17 C23 120.8(7) . . ?
C13 C18 C17 121.6(7) . . ?
C13 C18 Yb01 74.1(4) . . ?
C17 C18 Yb01 105.2(5) . . ?
C13 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?
Yb01 C18 H18 90.6 . . ?
C20 C19 C22 108.9(7) . . ?
C20 C19 C21 107.8(8) . . ?
C22 C19 C21 110.7(8) . . ?
C20 C19 C15 110.8(7) . . ?
C22 C19 C15 108.7(7) . . ?
C21 C19 C15 109.9(7) . . ?
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 . . ?
C26 C23 C24 108.1(7) . . ?
C26 C23 C17 112.2(7) . . ?
C24 C23 C17 108.2(7) . . ?
C26 C23 C25 106.7(7) . . ?
C24 C23 C25 110.3(8) . . ?
C17 C23 C25 111.4(6) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C28 C27 C4 113.7(7) . . ?
C28 C27 C30 106.6(7) . . ?
C4 C27 C30 110.2(7) . . ?
C28 C27 C29 107.7(7) . . ?
C4 C27 C29 109.7(6) . . ?
C30 C27 C29 108.8(7) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C32 C31 C9 109.8(6) . . ?
C32 C31 C33 109.8(8) . . ?
C9 C31 C33 110.0(6) . . ?
C32 C31 C34 106.4(8) . . ?
C9 C31 C34 112.6(7) . . ?
C33 C31 C34 108.1(7) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C40 119.0(7) . . ?
C36 C35 C11 120.8(7) . . ?
C40 C35 C11 120.2(7) . . ?
C35 C36 C37 122.0(7) . . ?
C35 C36 H36 119.0 . . ?
C37 C36 H36 119.0 . . ?
C38 C37 C36 117.7(7) . . ?
C38 C37 C41 120.6(8) . . ?
C36 C37 C41 121.7(8) . . ?
C38 C37 C41B 118.3(14) . . ?
C36 C37 C41B 123.8(14) . . ?
C37 C38 C39 122.4(8) . . ?
C37 C38 H38 118.8 . . ?
C39 C38 H38 118.8 . . ?
C40 C39 C38 118.0(7) . . ?
C40 C39 C45 122.4(7) . . ?
C38 C39 C45 119.4(7) . . ?
C39 C40 C35 120.9(7) . . ?
C39 C40 H40 119.5 . . ?
C35 C40 H40 119.5 . . ?
C44 C41 C42 117.9(12) . . ?
C44 C41 C37 110.7(10) . . ?
C42 C41 C37 111.1(10) . . ?
C44 C41 C43 106.6(11) . . ?
C42 C41 C43 99.7(11) . . ?
C37 C41 C43 110.0(9) . . ?
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 . . ?
C44B C41B C42B 119(2) . . ?
C44B C41B C43B 105.6(17) . . ?
C42B C41B C43B 99.8(16) . . ?
C44B C41B C37 114(3) . . ?
C42B C41B C37 112(3) . . ?
C43B C41B C37 105(3) . . ?
C41B C42B H42D 109.5 . . ?
C41B C42B H42E 109.5 . . ?
H42D C42B H42E 109.5 . . ?
C41B C42B H42F 109.5 . . ?
H42D C42B H42F 109.5 . . ?
H42E C42B H42F 109.5 . . ?
C41B C43B H43D 109.5 . . ?
C41B C43B H43E 109.5 . . ?
H43D C43B H43E 109.5 . . ?
C41B C43B H43F 109.5 . . ?
H43D C43B H43F 109.5 . . ?
H43E C43B H43F 109.5 . . ?
C41B C44B H44D 109.5 . . ?
C41B C44B H44E 109.5 . . ?
H44D C44B H44E 109.5 . . ?
C41B C44B H44F 109.5 . . ?
H44D C44B H44F 109.5 . . ?
H44E C44B H44F 109.5 . . ?
C48 C45 C46 108.8(8) . . ?
C48 C45 C47 108.9(7) . . ?
C46 C45 C47 109.5(8) . . ?
C48 C45 C39 112.0(7) . . ?
C46 C45 C39 107.2(7) . . ?
C47 C45 C39 110.4(7) . . ?
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 . . ?
O1 C49 C50 107.4(8) . . ?
O1 C49 H49A 110.2 . . ?
C50 C49 H49A 110.2 . . ?
O1 C49 H49B 110.2 . . ?
C50 C49 H49B 110.2 . . ?
H49A C49 H49B 108.5 . . ?
C51 C50 C49 103.2(9) . . ?
C51 C50 H50A 111.1 . . ?
C49 C50 H50A 111.1 . . ?
C51 C50 H50B 111.1 . . ?
C49 C50 H50B 111.1 . . ?
H50A C50 H50B 109.1 . . ?
C50 C51 C52 104.9(9) . . ?
C50 C51 H51A 110.8 . . ?
C52 C51 H51A 110.8 . . ?
C50 C51 H51B 110.8 . . ?
C52 C51 H51B 110.8 . . ?
H51A C51 H51B 108.8 . . ?
O1 C52 C51 105.6(8) . . ?
O1 C52 H52A 110.6 . . ?
C51 C52 H52A 110.6 . . ?
O1 C52 H52B 110.6 . . ?
C51 C52 H52B 110.6 . . ?
H52A C52 H52B 108.8 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C12 N1 C1 C6 2.1(8) . . . . ?
Yb01 N1 C1 C6 -130.6(5) . . . . ?
C12 N1 C1 C2 -178.9(7) . . . . ?
Yb01 N1 C1 C2 48.3(8) . . . . ?
C12 N1 C1 Yb01 132.8(6) . . . . ?
N1 C1 C2 C3 -177.6(7) . . . . ?
C6 C1 C2 C3 1.4(11) . . . . ?
Yb01 C1 C2 C3 -141.7(6) . . . . ?
N1 C1 C2 C13 4.7(11) . . . . ?
C6 C1 C2 C13 -176.4(7) . . . . ?
Yb01 C1 C2 C13 40.5(6) . . . . ?
N1 C1 C2 Yb01 -35.8(6) . . . . ?
C6 C1 C2 Yb01 143.1(7) . . . . ?
C1 C2 C3 C4 -2.5(11) . . . . ?
C13 C2 C3 C4 175.3(7) . . . . ?
Yb01 C2 C3 C4 -90.5(11) . . . . ?
C2 C3 C4 C5 1.6(11) . . . . ?
C2 C3 C4 C27 -177.9(7) . . . . ?
C3 C4 C5 C6 0.5(11) . . . . ?
C27 C4 C5 C6 179.9(7) . . . . ?
N1 C1 C6 C5 179.6(6) . . . . ?
C2 C1 C6 C5 0.6(11) . . . . ?
Yb01 C1 C6 C5 122.1(7) . . . . ?
N1 C1 C6 C7 -2.3(8) . . . . ?
C2 C1 C6 C7 178.7(6) . . . . ?
Yb01 C1 C6 C7 -59.8(8) . . . . ?
C4 C5 C6 C1 -1.5(11) . . . . ?
C4 C5 C6 C7 -179.0(7) . . . . ?
C1 C6 C7 C8 -179.2(8) . . . . ?
C5 C6 C7 C8 -1.5(14) . . . . ?
C1 C6 C7 C12 1.4(8) . . . . ?
C5 C6 C7 C12 179.1(8) . . . . ?
C12 C7 C8 C9 -0.5(11) . . . . ?
C6 C7 C8 C9 -179.8(8) . . . . ?
C7 C8 C9 C10 1.4(11) . . . . ?
C7 C8 C9 C31 -177.4(7) . . . . ?
C8 C9 C10 C11 -1.5(11) . . . . ?
C31 C9 C10 C11 177.3(7) . . . . ?
C9 C10 C11 C12 0.6(11) . . . . ?
C9 C10 C11 C35 -176.8(7) . . . . ?
C1 N1 C12 C11 179.7(7) . . . . ?
Yb01 N1 C12 C11 -65.1(9) . . . . ?
C1 N1 C12 C7 -1.2(8) . . . . ?
Yb01 N1 C12 C7 114.0(6) . . . . ?
C10 C11 C12 N1 179.5(7) . . . . ?
C35 C11 C12 N1 -3.3(12) . . . . ?
C10 C11 C12 C7 0.5(10) . . . . ?
C35 C11 C12 C7 177.7(7) . . . . ?
C8 C7 C12 N1 -179.7(6) . . . . ?
C6 C7 C12 N1 -0.1(8) . . . . ?
C8 C7 C12 C11 -0.5(11) . . . . ?
C6 C7 C12 C11 179.0(6) . . . . ?
C3 C2 C13 C18 67.6(10) . . . . ?
C1 C2 C13 C18 -114.8(8) . . . . ?
Yb01 C2 C13 C18 -74.0(6) . . . . ?
C3 C2 C13 C14 -111.8(8) . . . . ?
C1 C2 C13 C14 65.8(9) . . . . ?
Yb01 C2 C13 C14 106.6(6) . . . . ?
C3 C2 C13 Yb01 141.6(7) . . . . ?
C1 C2 C13 Yb01 -40.7(7) . . . . ?
C18 C13 C14 C15 0.1(11) . . . . ?
C2 C13 C14 C15 179.5(7) . . . . ?
Yb01 C13 C14 C15 -85.5(7) . . . . ?
C13 C14 C15 C16 3.2(11) . . . . ?
C13 C14 C15 C19 -173.0(7) . . . . ?
C14 C15 C16 C17 -2.6(12) . . . . ?
C19 C15 C16 C17 173.6(8) . . . . ?
C15 C16 C17 C18 -1.2(12) . . . . ?
C15 C16 C17 C23 175.9(7) . . . . ?
C14 C13 C18 C17 -4.1(11) . . . . ?
C2 C13 C18 C17 176.5(7) . . . . ?
Yb01 C13 C18 C17 98.3(7) . . . . ?
C14 C13 C18 Yb01 -102.5(6) . . . . ?
C2 C13 C18 Yb01 78.1(6) . . . . ?
C16 C17 C18 C13 4.6(11) . . . . ?
C23 C17 C18 C13 -172.5(7) . . . . ?
C16 C17 C18 Yb01 85.1(7) . . . . ?
C23 C17 C18 Yb01 -92.0(7) . . . . ?
C14 C15 C19 C20 -10.3(11) . . . . ?
C16 C15 C19 C20 173.7(8) . . . . ?
C14 C15 C19 C22 109.4(9) . . . . ?
C16 C15 C19 C22 -66.6(10) . . . . ?
C14 C15 C19 C21 -129.3(9) . . . . ?
C16 C15 C19 C21 54.6(10) . . . . ?
C16 C17 C23 C26 161.9(8) . . . . ?
C18 C17 C23 C26 -21.1(11) . . . . ?
C16 C17 C23 C24 -79.0(10) . . . . ?
C18 C17 C23 C24 98.0(9) . . . . ?
C16 C17 C23 C25 42.3(11) . . . . ?
C18 C17 C23 C25 -140.7(8) . . . . ?
C5 C4 C27 C28 -172.7(7) . . . . ?
C3 C4 C27 C28 6.7(11) . . . . ?
C5 C4 C27 C30 -53.1(9) . . . . ?
C3 C4 C27 C30 126.3(8) . . . . ?
C5 C4 C27 C29 66.7(9) . . . . ?
C3 C4 C27 C29 -113.9(8) . . . . ?
C8 C9 C31 C32 -64.5(10) . . . . ?
C10 C9 C31 C32 116.7(9) . . . . ?
C8 C9 C31 C33 56.4(9) . . . . ?
C10 C9 C31 C33 -122.4(8) . . . . ?
C8 C9 C31 C34 177.1(8) . . . . ?
C10 C9 C31 C34 -1.7(11) . . . . ?
C10 C11 C35 C36 -60.9(10) . . . . ?
C12 C11 C35 C36 122.0(8) . . . . ?
C10 C11 C35 C40 115.7(8) . . . . ?
C12 C11 C35 C40 -61.4(10) . . . . ?
C40 C35 C36 C37 -0.9(12) . . . . ?
C11 C35 C36 C37 175.7(7) . . . . ?
C35 C36 C37 C38 -0.7(12) . . . . ?
C35 C36 C37 C41 179.9(8) . . . . ?
C35 C36 C37 C41B -175.5(17) . . . . ?
C36 C37 C38 C39 0.0(12) . . . . ?
C41 C37 C38 C39 179.4(8) . . . . ?
C41B C37 C38 C39 175.1(16) . . . . ?
C37 C38 C39 C40 2.2(12) . . . . ?
C37 C38 C39 C45 -172.4(7) . . . . ?
C38 C39 C40 C35 -3.8(12) . . . . ?
C45 C39 C40 C35 170.6(7) . . . . ?
C36 C35 C40 C39 3.2(11) . . . . ?
C11 C35 C40 C39 -173.4(7) . . . . ?
C38 C37 C41 C44 82.0(13) . . . . ?
C36 C37 C41 C44 -98.6(12) . . . . ?
C38 C37 C41 C42 -144.9(11) . . . . ?
C36 C37 C41 C42 34.4(15) . . . . ?
C38 C37 C41 C43 -35.6(13) . . . . ?
C36 C37 C41 C43 143.8(10) . . . . ?
C38 C37 C41B C44B 37(3) . . . . ?
C36 C37 C41B C44B -149(2) . . . . ?
C38 C37 C41B C42B 174(2) . . . . ?
C36 C37 C41B C42B -11(3) . . . . ?
C38 C37 C41B C43B -78(2) . . . . ?
C36 C37 C41B C43B 96(2) . . . . ?
C40 C39 C45 C48 7.7(11) . . . . ?
C38 C39 C45 C48 -177.9(8) . . . . ?
C40 C39 C45 C46 -111.5(9) . . . . ?
C38 C39 C45 C46 62.8(10) . . . . ?
C40 C39 C45 C47 129.2(9) . . . . ?
C38 C39 C45 C47 -56.4(10) . . . . ?
C52 O1 C49 C50 8.6(11) . . . . ?
Yb01 O1 C49 C50 -167.6(7) . . . . ?
O1 C49 C50 C51 -25.2(12) . . . . ?
C49 C50 C51 C52 32.0(12) . . . . ?
C49 O1 C52 C51 11.7(11) . . . . ?
Yb01 O1 C52 C51 -172.4(6) . . . . ?
C50 C51 C52 O1 -27.4(12) . . . . ?

_refine_diff_density_max         2.347
_refine_diff_density_min         -1.377
_refine_diff_density_rms         0.213



####################################################################### 
# 
# 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_AH1008A
_database_code_depnum_ccdc_archive 'CCDC 2372502'
loop_
_audit_author_name
_audit_author_address
'Alexander Hinz'
;Karlsruhe Institute of Technology
Germany
;
_audit_update_record             
;
2024-07-22 deposited with the CCDC.	2024-09-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C102 H138 Ca2 N2 O3'
_chemical_formula_sum            'C102 H138 Ca2 N2 O3'
_chemical_formula_weight         1520.30

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.3953 1.0257 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0412 0.0250 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   17.5438(5)
_cell_length_b                   21.5053(4)
_cell_length_c                   26.0497(7)
_cell_angle_alpha                90
_cell_angle_beta                 106.954(2)
_cell_angle_gamma                90
_cell_volume                     9401.0(4)
_cell_formula_units_Z            4
_cell_measurement_temperature    180(2)
_cell_measurement_reflns_used    29348
_cell_measurement_theta_min      2.91
_cell_measurement_theta_max      64.14

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.074
_exptl_crystal_F_000             3312
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.130
_exptl_crystal_size_mid          0.060
_exptl_crystal_size_min          0.050
_exptl_absorpt_coefficient_mu    0.926
_shelx_estimated_absorpt_T_min   0.889
_shelx_estimated_absorpt_T_max   0.955
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
Afterwards a spherical absorption correction was performed within STOE LANA.
;
_exptl_absorpt_correction_T_min  0.6794
_exptl_absorpt_correction_T_max  0.7482
_diffrn_ambient_temperature      180(2)
_diffrn_radiation_wavelength     1.34143
_diffrn_radiation_type           GaK\a

_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'

_diffrn_detector                 EIGER4M
_diffrn_detector_type            ?
_diffrn_detector_area_resol_mean 13.33

_diffrn_source                   'Metaljet D2'
_diffrn_source_type              ?
_diffrn_radiation_probe          x-ray
_diffrn_source_target            ?
_diffrn_source_voltage           70
_diffrn_source_current           3.57
_diffrn_source_power             0.250
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_collimation    '1.2 0.6 mm diameter'

_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_measurement_details      
; 927 frames, detector distance = 80 mm
;
_diffrn_reflns_number            31824
_diffrn_reflns_av_unetI/netI     0.0302
_diffrn_reflns_av_R_equivalents  0.0249
_diffrn_reflns_limit_h_min       -22
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -18
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_l_min       -33
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.906
_diffrn_reflns_theta_max         59.993
_diffrn_reflns_theta_full        53.597
_diffrn_measured_fraction_theta_max 0.976
_diffrn_measured_fraction_theta_full 0.981
_diffrn_reflns_Laue_measured_fraction_max 0.976
_diffrn_reflns_Laue_measured_fraction_full 0.981
_diffrn_reflns_point_group_measured_fraction_max 0.976
_diffrn_reflns_point_group_measured_fraction_full 0.981
_reflns_number_total             10346
_reflns_number_gt                7308
_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       
;
X-Area Pilatus3_SV 1.31.175.0 (STOE, 2021)
;
_computing_cell_refinement       
;
X-Area Recipe 1.37.0.0 (STOE, 2021)
;
_computing_data_reduction        
;
X-Area Integrate 2.5.1.0 (STOE, 2021)
X-Area LANA 2.6.2.0 (STOE, 2021)
;
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 2.0, Darmstadt 2021
;
_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)+(0.0788P)²+0.6480P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10346
_refine_ls_number_parameters     578
_refine_ls_number_restraints     330
_refine_ls_R_factor_all          0.0688
_refine_ls_R_factor_gt           0.0478
_refine_ls_wR_factor_ref         0.1411
_refine_ls_wR_factor_gt          0.1338
_refine_ls_goodness_of_fit_ref   1.111
_refine_ls_restrained_S_all      1.117
_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 0.44607(2) 0.71612(2) 0.68504(2) 0.05358(13) Uani 1 1 d . . . . .
O1 O 0.43254(8) 0.75182(6) 0.76489(5) 0.0568(3) Uani 1 1 d . . . . .
O2 O 0.500000 0.62916(7) 0.750000 0.0487(4) Uani 1 2 d S T P . .
N1 N 0.35193(7) 0.65206(5) 0.62634(5) 0.0302(3) Uani 1 1 d . . . . .
C1 C 0.46712(12) 0.80601(9) 0.75709(8) 0.0603(5) Uani 1 1 d . . . . .
H1 H 0.443385 0.844411 0.761970 0.072 Uiso 1 1 calc R U . . .
C2 C 0.27759(9) 0.63977(6) 0.63247(6) 0.0303(3) Uani 1 1 d . . . . .
C3 C 0.22462(9) 0.68118(7) 0.64627(6) 0.0334(3) Uani 1 1 d . . . . .
C4 C 0.15377(10) 0.65696(7) 0.65152(7) 0.0378(4) Uani 1 1 d . . . . .
H4 H 0.118273 0.684600 0.661464 0.045 Uiso 1 1 calc R U . . .
C5 C 0.13138(9) 0.59424(7) 0.64303(7) 0.0379(4) Uani 1 1 d . . . . .
C6 C 0.18364(9) 0.55427(7) 0.62891(6) 0.0361(3) Uani 1 1 d . . . . .
H6 H 0.170305 0.511554 0.622737 0.043 Uiso 1 1 calc R U . . .
C7 C 0.25593(9) 0.57626(7) 0.62365(6) 0.0322(3) Uani 1 1 d . . . . .
C8 C 0.32113(9) 0.54724(6) 0.61035(6) 0.0314(3) Uani 1 1 d . . . . .
C9 C 0.33564(9) 0.48582(7) 0.59814(6) 0.0334(3) Uani 1 1 d . . . . .
H9 H 0.297103 0.454468 0.597191 0.040 Uiso 1 1 calc R U . . .
C10 C 0.40616(9) 0.47081(7) 0.58745(6) 0.0327(3) Uani 1 1 d . . . . .
C11 C 0.46134(9) 0.51895(7) 0.58938(6) 0.0326(3) Uani 1 1 d . . . . .
H11 H 0.509734 0.508593 0.582000 0.039 Uiso 1 1 calc R U . . .
C12 C 0.44980(9) 0.58066(6) 0.60135(6) 0.0301(3) Uani 1 1 d . . . . .
C13 C 0.37729(9) 0.59517(6) 0.61213(5) 0.0294(3) Uani 1 1 d . . . . .
C14 C 0.23846(9) 0.74966(7) 0.65190(6) 0.0329(3) Uani 1 1 d . . . . .
C15 C 0.24930(9) 0.78395(7) 0.60874(6) 0.0324(3) Uani 1 1 d . . . . .
H15 H 0.256541 0.762636 0.578558 0.039 Uiso 1 1 calc R U . . .
C16 C 0.24962(9) 0.84843(7) 0.60940(6) 0.0331(3) Uani 1 1 d . . . . .
C17 C 0.24297(10) 0.87801(7) 0.65605(6) 0.0377(4) Uani 1 1 d . . . . .
H17 H 0.244410 0.922147 0.657439 0.045 Uiso 1 1 calc R U . . .
C18 C 0.23444(10) 0.84577(7) 0.70004(6) 0.0385(4) Uani 1 1 d . . . . .
C19 C 0.23190(10) 0.78088(7) 0.69677(6) 0.0376(4) Uani 1 1 d . . . . .
H19 H 0.225479 0.757595 0.726227 0.045 Uiso 1 1 calc R U . . .
C20 C 0.25007(10) 0.88777(7) 0.56037(6) 0.0381(4) Uani 1 1 d . . . . .
C21 C 0.26077(11) 0.84823(8) 0.51413(7) 0.0455(4) Uani 1 1 d . . . . .
H21A H 0.263756 0.875425 0.484594 0.068 Uiso 1 1 calc R U . . .
H21B H 0.215366 0.819913 0.501589 0.068 Uiso 1 1 calc R U . . .
H21C H 0.310062 0.824020 0.526603 0.068 Uiso 1 1 calc R U . . .
C22 C 0.31665(12) 0.93633(8) 0.57569(9) 0.0508(5) Uani 1 1 d . . . . .
H22A H 0.317695 0.959899 0.543700 0.076 Uiso 1 1 calc R U . . .
H22B H 0.367969 0.915413 0.590674 0.076 Uiso 1 1 calc R U . . .
H22C H 0.306914 0.964772 0.602490 0.076 Uiso 1 1 calc R U . . .
C23 C 0.16955(11) 0.92128(9) 0.54035(7) 0.0507(5) Uani 1 1 d . . . . .
H23A H 0.169146 0.947374 0.509433 0.076 Uiso 1 1 calc R U . . .
H23B H 0.161449 0.947380 0.569155 0.076 Uiso 1 1 calc R U . . .
H23C H 0.126655 0.890473 0.529693 0.076 Uiso 1 1 calc R U . . .
C24 C 0.22441(12) 0.87817(8) 0.75035(7) 0.0462(4) Uani 1 1 d . . . . .
C25 C 0.22541(17) 0.94889(9) 0.74527(8) 0.0702(7) Uani 1 1 d . . . . .
H25A H 0.219008 0.967914 0.777946 0.105 Uiso 1 1 calc R U . . .
H25B H 0.181605 0.962068 0.714295 0.105 Uiso 1 1 calc R U . . .
H25C H 0.276271 0.962061 0.740304 0.105 Uiso 1 1 calc R U . . .
C26 C 0.14522(13) 0.85885(9) 0.75876(8) 0.0580(5) Uani 1 1 d . . . . .
H26A H 0.138579 0.879874 0.790558 0.087 Uiso 1 1 calc R U . . .
H26B H 0.144759 0.813730 0.763905 0.087 Uiso 1 1 calc R U . . .
H26C H 0.101447 0.870555 0.727206 0.087 Uiso 1 1 calc R U . . .
C27 C 0.29194(13) 0.85912(10) 0.79990(8) 0.0602(5) Uani 1 1 d . . . . .
H27A H 0.282117 0.876611 0.832134 0.090 Uiso 1 1 calc R U . . .
H27B H 0.342717 0.874900 0.796621 0.090 Uiso 1 1 calc R U . . .
H27C H 0.294200 0.813675 0.802664 0.090 Uiso 1 1 calc R U . . .
C28 C 0.0515(4) 0.5710(2) 0.6481(2) 0.0467(4) Uani 0.664(4) 1 d D U P A 1
C29 C 0.0076(2) 0.62061(18) 0.6705(2) 0.0789(13) Uani 0.664(4) 1 d D U P A 1
H29A H -0.042111 0.603143 0.674326 0.118 Uiso 0.664(4) 1 calc R U P A 1
H29B H -0.004651 0.656148 0.645947 0.118 Uiso 0.664(4) 1 calc R U P A 1
H29C H 0.041267 0.634351 0.705713 0.118 Uiso 0.664(4) 1 calc R U P A 1
C30 C 0.0008(2) 0.5503(2) 0.59309(16) 0.0794(12) Uani 0.664(4) 1 d D U P A 1
H30A H -0.049957 0.533802 0.595786 0.119 Uiso 0.664(4) 1 calc R U P A 1
H30B H 0.028972 0.517842 0.579426 0.119 Uiso 0.664(4) 1 calc R U P A 1
H30C H -0.009344 0.585863 0.568513 0.119 Uiso 0.664(4) 1 calc R U P A 1
C31 C 0.0637(2) 0.51524(18) 0.68583(19) 0.0721(12) Uani 0.664(4) 1 d D U P A 1
H31A H 0.012058 0.501303 0.688885 0.108 Uiso 0.664(4) 1 calc R U P A 1
H31B H 0.098128 0.527225 0.721337 0.108 Uiso 0.664(4) 1 calc R U P A 1
H31C H 0.088879 0.481376 0.671500 0.108 Uiso 0.664(4) 1 calc R U P A 1
C28B C 0.0487(8) 0.5717(4) 0.6462(4) 0.0467(4) Uani 0.336(4) 1 d D U P A 2
C29B C -0.0174(4) 0.6022(5) 0.6013(3) 0.082(2) Uani 0.336(4) 1 d D U P A 2
H29D H -0.068644 0.582725 0.599552 0.123 Uiso 0.336(4) 1 calc R U P A 2
H29E H -0.005969 0.596538 0.566984 0.123 Uiso 0.336(4) 1 calc R U P A 2
H29F H -0.019864 0.646668 0.608768 0.123 Uiso 0.336(4) 1 calc R U P A 2
C30B C 0.0377(4) 0.5018(3) 0.6406(4) 0.076(2) Uani 0.336(4) 1 d D U P A 2
H30D H -0.010519 0.489695 0.649864 0.114 Uiso 0.336(4) 1 calc R U P A 2
H30E H 0.084005 0.480912 0.664742 0.114 Uiso 0.336(4) 1 calc R U P A 2
H30F H 0.032420 0.489611 0.603443 0.114 Uiso 0.336(4) 1 calc R U P A 2
C31B C 0.0395(5) 0.5891(4) 0.7008(3) 0.072(2) Uani 0.336(4) 1 d D U P A 2
H31D H -0.012330 0.574703 0.703144 0.108 Uiso 0.336(4) 1 calc R U P A 2
H31E H 0.042924 0.634402 0.705151 0.108 Uiso 0.336(4) 1 calc R U P A 2
H31F H 0.082092 0.569490 0.729146 0.108 Uiso 0.336(4) 1 calc R U P A 2
C32 C 0.42552(10) 0.40481(7) 0.57265(7) 0.0403(4) Uani 1 1 d . . . . .
C33 C 0.35739(13) 0.35942(8) 0.56951(9) 0.0561(5) Uani 1 1 d . . . . .
H33A H 0.371472 0.318326 0.558782 0.084 Uiso 1 1 calc R U . . .
H33B H 0.308922 0.374338 0.542994 0.084 Uiso 1 1 calc R U . . .
H33C H 0.348040 0.356465 0.604726 0.084 Uiso 1 1 calc R U . . .
C34 C 0.44115(12) 0.40661(8) 0.51769(7) 0.0498(4) Uani 1 1 d . . . . .
H34A H 0.454235 0.364704 0.508107 0.075 Uiso 1 1 calc R U . . .
H34B H 0.485808 0.434661 0.519309 0.075 Uiso 1 1 calc R U . . .
H34C H 0.393380 0.421595 0.490553 0.075 Uiso 1 1 calc R U . . .
C35 C 0.49988(13) 0.38094(9) 0.61509(8) 0.0589(5) Uani 1 1 d . . . . .
H35A H 0.514782 0.340197 0.604158 0.088 Uiso 1 1 calc R U . . .
H35B H 0.488566 0.377061 0.649633 0.088 Uiso 1 1 calc R U . . .
H35C H 0.543851 0.410275 0.618612 0.088 Uiso 1 1 calc R U . . .
C36 C 0.51159(9) 0.62784(7) 0.60142(6) 0.0306(3) Uani 1 1 d . . . . .
C37 C 0.59252(9) 0.61322(7) 0.62077(6) 0.0341(3) Uani 1 1 d . . . . .
H37 H 0.607590 0.573214 0.635765 0.041 Uiso 1 1 calc R U . . .
C38 C 0.65144(9) 0.65516(7) 0.61879(7) 0.0373(4) Uani 1 1 d . . . . .
C39 C 0.62822(9) 0.71296(7) 0.59587(7) 0.0371(4) Uani 1 1 d . . . . .
H39 H 0.668124 0.741967 0.593918 0.045 Uiso 1 1 calc R U . . .
C40 C 0.54869(9) 0.72985(7) 0.57570(6) 0.0339(3) Uani 1 1 d . . . . .
C41 C 0.49108(9) 0.68716(7) 0.57964(6) 0.0327(3) Uani 1 1 d . . . . .
H41 H 0.436450 0.698547 0.567239 0.039 Uiso 1 1 calc R U . . .
C42 C 0.7425(5) 0.6379(3) 0.6339(2) 0.0431(9) Uani 0.504(4) 1 d D U P B 1
C43 C 0.7572(2) 0.57578(19) 0.6648(2) 0.0602(12) Uani 0.504(4) 1 d D U P B 1
H43A H 0.814492 0.566980 0.676747 0.090 Uiso 0.504(4) 1 calc R U P B 1
H43B H 0.729456 0.542243 0.641175 0.090 Uiso 0.504(4) 1 calc R U P B 1
H43C H 0.737006 0.578629 0.696026 0.090 Uiso 0.504(4) 1 calc R U P B 1
C44 C 0.7715(2) 0.6325(3) 0.58496(17) 0.0722(14) Uani 0.504(4) 1 d D U P B 1
H44A H 0.828960 0.624228 0.596157 0.108 Uiso 0.504(4) 1 calc R U P B 1
H44B H 0.760874 0.671448 0.564601 0.108 Uiso 0.504(4) 1 calc R U P B 1
H44C H 0.743601 0.598276 0.562323 0.108 Uiso 0.504(4) 1 calc R U P B 1
C45 C 0.7883(4) 0.6871(3) 0.6722(3) 0.0725(19) Uani 0.504(4) 1 d D U P B 1
H45A H 0.844502 0.675021 0.685508 0.109 Uiso 0.504(4) 1 calc R U P B 1
H45B H 0.766147 0.691033 0.702547 0.109 Uiso 0.504(4) 1 calc R U P B 1
H45C H 0.783845 0.727010 0.653469 0.109 Uiso 0.504(4) 1 calc R U P B 1
C42B C 0.7380(5) 0.6392(3) 0.6477(2) 0.0431(9) Uani 0.496(4) 1 d D U P B 2
C43B C 0.7504(2) 0.6280(2) 0.70879(17) 0.0698(14) Uani 0.496(4) 1 d D U P B 2
H43D H 0.806689 0.619147 0.726577 0.105 Uiso 0.496(4) 1 calc R U P B 2
H43E H 0.717816 0.592685 0.713490 0.105 Uiso 0.496(4) 1 calc R U P B 2
H43F H 0.734396 0.665335 0.724678 0.105 Uiso 0.496(4) 1 calc R U P B 2
C44B C 0.7590(2) 0.57957(19) 0.6250(2) 0.0617(13) Uani 0.496(4) 1 d D U P B 2
H44D H 0.814988 0.569462 0.642500 0.092 Uiso 0.496(4) 1 calc R U P B 2
H44E H 0.750492 0.584413 0.586296 0.092 Uiso 0.496(4) 1 calc R U P B 2
H44F H 0.725063 0.545948 0.631276 0.092 Uiso 0.496(4) 1 calc R U P B 2
C45B C 0.7941(4) 0.6912(3) 0.6431(3) 0.0734(18) Uani 0.496(4) 1 d D U P B 2
H45D H 0.849281 0.678048 0.659638 0.110 Uiso 0.496(4) 1 calc R U P B 2
H45E H 0.782839 0.728246 0.661582 0.110 Uiso 0.496(4) 1 calc R U P B 2
H45F H 0.786293 0.700887 0.605172 0.110 Uiso 0.496(4) 1 calc R U P B 2
C46 C 0.52347(10) 0.79349(8) 0.54998(7) 0.0439(4) Uani 1 1 d . . . . .
C47 C 0.59423(12) 0.83067(10) 0.54221(10) 0.0665(6) Uani 1 1 d . . . . .
H47A H 0.575198 0.870663 0.525253 0.100 Uiso 1 1 calc R U . . .
H47B H 0.619243 0.807089 0.519255 0.100 Uiso 1 1 calc R U . . .
H47C H 0.633330 0.837936 0.577187 0.100 Uiso 1 1 calc R U . . .
C48 C 0.48792(13) 0.83048(9) 0.58767(9) 0.0623(6) Uani 1 1 d . . . . .
H48A H 0.473363 0.872206 0.572954 0.093 Uiso 1 1 calc R U . . .
H48B H 0.527317 0.833787 0.623048 0.093 Uiso 1 1 calc R U . . .
H48C H 0.440328 0.809127 0.591152 0.093 Uiso 1 1 calc R U . . .
C49 C 0.46219(12) 0.78546(9) 0.49478(8) 0.0541(5) Uani 1 1 d . . . . .
H49A H 0.444556 0.826439 0.479408 0.081 Uiso 1 1 calc R U . . .
H49B H 0.416282 0.762041 0.498674 0.081 Uiso 1 1 calc R U . . .
H49C H 0.486586 0.762771 0.470976 0.081 Uiso 1 1 calc R U . . .
C50 C 0.43459(13) 0.58909(10) 0.75297(8) 0.0627(6) Uani 1 1 d . . . . .
H50A H 0.389576 0.592494 0.719726 0.075 Uiso 1 1 calc R U . . .
H50B H 0.415548 0.600870 0.783863 0.075 Uiso 1 1 calc R U . . .
C51 C 0.4661(2) 0.52589(12) 0.75952(14) 0.1136(12) Uani 1 1 d . . . . .
H51B H 0.481179 0.513545 0.797780 0.136 Uiso 1 1 calc R U . . .
H51A H 0.425667 0.496280 0.738629 0.136 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 2.2817(13) 2_656 ?
Ca1 O1 2.2935(14) . ?
Ca1 N1 2.3434(12) . ?
Ca1 O2 2.5143(12) . ?
Ca1 C1 2.6438(19) 2_656 ?
Ca1 C1 2.644(2) . ?
Ca1 C41 3.1329(16) . ?
Ca1 C13 3.2393(14) . ?
Ca1 Ca1 3.3613(7) 2_656 ?
O1 C1 1.356(2) . ?
O2 C50 1.455(2) 2_656 ?
O2 C50 1.455(2) . ?
N1 C2 1.3848(19) . ?
N1 C13 1.3886(18) . ?
C1 C1 1.310(4) 2_656 ?
C2 C3 1.407(2) . ?
C2 C7 1.418(2) . ?
C3 C4 1.391(2) . ?
C3 C14 1.493(2) . ?
C4 C5 1.404(2) . ?
C5 C6 1.383(2) . ?
C5 C28 1.529(7) . ?
C5 C28B 1.555(14) . ?
C6 C7 1.397(2) . ?
C7 C8 1.432(2) . ?
C8 C9 1.399(2) . ?
C8 C13 1.417(2) . ?
C9 C10 1.383(2) . ?
C10 C11 1.408(2) . ?
C10 C32 1.535(2) . ?
C11 C12 1.391(2) . ?
C12 C13 1.415(2) . ?
C12 C36 1.484(2) . ?
C14 C19 1.382(2) . ?
C14 C15 1.403(2) . ?
C15 C16 1.387(2) . ?
C16 C17 1.406(2) . ?
C16 C20 1.534(2) . ?
C17 C18 1.384(2) . ?
C18 C19 1.398(2) . ?
C18 C24 1.539(2) . ?
C20 C21 1.530(2) . ?
C20 C22 1.531(2) . ?
C20 C23 1.535(2) . ?
C24 C26 1.526(3) . ?
C24 C25 1.527(2) . ?
C24 C27 1.532(3) . ?
C28 C30 1.517(6) . ?
C28 C31 1.525(6) . ?
C28 C29 1.529(6) . ?
C28B C30B 1.518(9) . ?
C28B C31B 1.522(9) . ?
C28B C29B 1.533(9) . ?
C32 C33 1.527(3) . ?
C32 C35 1.532(3) . ?
C32 C34 1.535(2) . ?
C36 C37 1.397(2) . ?
C36 C41 1.400(2) . ?
C37 C38 1.384(2) . ?
C38 C39 1.388(2) . ?
C38 C42B 1.524(9) . ?
C38 C42 1.574(9) . ?
C39 C40 1.388(2) . ?
C40 C41 1.391(2) . ?
C40 C46 1.531(2) . ?
C42 C44 1.509(6) . ?
C42 C45 1.515(6) . ?
C42 C43 1.541(7) . ?
C42B C44B 1.502(7) . ?
C42B C45B 1.517(6) . ?
C42B C43B 1.561(6) . ?
C46 C48 1.531(3) . ?
C46 C49 1.534(3) . ?
C46 C47 1.539(3) . ?
C50 C51 1.459(3) . ?
C51 C51 1.415(6) 2_656 ?

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 O1 72.25(6) 2_656 . ?
O1 Ca1 N1 159.01(5) 2_656 . ?
O1 Ca1 N1 123.30(5) . . ?
O1 Ca1 O2 76.13(4) 2_656 . ?
O1 Ca1 O2 75.93(4) . . ?
N1 Ca1 O2 93.28(4) . . ?
O1 Ca1 C1 30.86(6) 2_656 2_656 ?
O1 Ca1 C1 55.45(6) . 2_656 ?
N1 Ca1 C1 168.85(6) . 2_656 ?
O2 Ca1 C1 96.83(5) . 2_656 ?
O1 Ca1 C1 55.55(6) 2_656 . ?
O1 Ca1 C1 30.85(6) . . ?
N1 Ca1 C1 144.98(6) . . ?
O2 Ca1 C1 96.82(5) . . ?
C1 Ca1 C1 28.68(9) 2_656 . ?
O1 Ca1 C41 97.82(5) 2_656 . ?
O1 Ca1 C41 168.69(5) . . ?
N1 Ca1 C41 67.73(4) . . ?
O2 Ca1 C41 107.48(3) . . ?
C1 Ca1 C41 113.24(6) 2_656 . ?
C1 Ca1 C41 138.48(6) . . ?
O1 Ca1 C13 137.00(5) 2_656 . ?
O1 Ca1 C13 132.94(5) . . ?
N1 Ca1 C13 22.20(4) . . ?
O2 Ca1 C13 78.47(4) . . ?
C1 Ca1 C13 167.32(6) 2_656 . ?
C1 Ca1 C13 162.61(6) . . ?
C41 Ca1 C13 58.16(4) . . ?
O1 Ca1 Ca1 42.85(4) 2_656 2_656 ?
O1 Ca1 Ca1 42.58(3) . 2_656 ?
N1 Ca1 Ca1 137.71(3) . 2_656 ?
O2 Ca1 Ca1 48.05(3) . 2_656 ?
C1 Ca1 Ca1 50.53(5) 2_656 2_656 ?
C1 Ca1 Ca1 50.53(4) . 2_656 ?
C41 Ca1 Ca1 132.12(3) . 2_656 ?
C13 Ca1 Ca1 126.47(2) . 2_656 ?
C1 O1 Ca1 89.49(11) . 2_656 ?
C1 O1 Ca1 89.01(11) . . ?
Ca1 O1 Ca1 94.56(5) 2_656 . ?
C50 O2 C50 107.4(2) 2_656 . ?
C50 O2 Ca1 109.17(9) 2_656 2_656 ?
C50 O2 Ca1 123.54(9) . 2_656 ?
C50 O2 Ca1 123.54(9) 2_656 . ?
C50 O2 Ca1 109.18(9) . . ?
Ca1 O2 Ca1 83.89(5) 2_656 . ?
C2 N1 C13 104.39(11) . . ?
C2 N1 Ca1 123.04(9) . . ?
C13 N1 Ca1 118.18(9) . . ?
C1 C1 O1 120.76(11) 2_656 . ?
C1 C1 Ca1 75.67(12) 2_656 2_656 ?
O1 C1 Ca1 59.65(9) . 2_656 ?
C1 C1 Ca1 75.64(12) 2_656 . ?
O1 C1 Ca1 60.14(10) . . ?
Ca1 C1 Ca1 78.94(6) 2_656 . ?
N1 C2 C3 128.53(13) . . ?
N1 C2 C7 112.45(12) . . ?
C3 C2 C7 119.01(14) . . ?
C4 C3 C2 117.63(13) . . ?
C4 C3 C14 118.97(13) . . ?
C2 C3 C14 123.27(14) . . ?
C3 C4 C5 124.15(14) . . ?
C6 C5 C4 117.54(15) . . ?
C6 C5 C28 121.0(2) . . ?
C4 C5 C28 121.4(2) . . ?
C6 C5 C28B 121.5(4) . . ?
C4 C5 C28B 120.9(4) . . ?
C5 C6 C7 120.46(14) . . ?
C6 C7 C2 121.20(14) . . ?
C6 C7 C8 133.50(13) . . ?
C2 C7 C8 105.30(13) . . ?
C9 C8 C13 121.54(14) . . ?
C9 C8 C7 132.67(14) . . ?
C13 C8 C7 105.78(12) . . ?
C10 C9 C8 119.91(14) . . ?
C9 C10 C11 117.85(13) . . ?
C9 C10 C32 122.88(14) . . ?
C11 C10 C32 119.25(14) . . ?
C12 C11 C10 124.45(14) . . ?
C11 C12 C13 116.91(13) . . ?
C11 C12 C36 119.88(13) . . ?
C13 C12 C36 123.19(12) . . ?
N1 C13 C12 128.58(13) . . ?
N1 C13 C8 112.07(13) . . ?
C12 C13 C8 119.33(13) . . ?
N1 C13 Ca1 39.62(7) . . ?
C12 C13 Ca1 95.20(9) . . ?
C8 C13 Ca1 137.70(10) . . ?
C19 C14 C15 119.13(13) . . ?
C19 C14 C3 120.73(14) . . ?
C15 C14 C3 119.74(13) . . ?
C16 C15 C14 121.10(14) . . ?
C15 C16 C17 117.52(14) . . ?
C15 C16 C20 122.82(14) . . ?
C17 C16 C20 119.47(13) . . ?
C18 C17 C16 123.03(14) . . ?
C17 C18 C19 117.31(14) . . ?
C17 C18 C24 123.02(14) . . ?
C19 C18 C24 119.62(14) . . ?
C14 C19 C18 121.84(15) . . ?
C21 C20 C22 108.96(14) . . ?
C21 C20 C16 112.37(13) . . ?
C22 C20 C16 110.37(14) . . ?
C21 C20 C23 107.79(14) . . ?
C22 C20 C23 108.96(14) . . ?
C16 C20 C23 108.30(13) . . ?
C26 C24 C25 108.52(16) . . ?
C26 C24 C27 108.62(16) . . ?
C25 C24 C27 108.29(16) . . ?
C26 C24 C18 109.51(15) . . ?
C25 C24 C18 111.71(14) . . ?
C27 C24 C18 110.13(14) . . ?
C30 C28 C31 108.2(4) . . ?
C30 C28 C29 110.1(4) . . ?
C31 C28 C29 107.1(4) . . ?
C30 C28 C5 108.3(4) . . ?
C31 C28 C5 110.7(4) . . ?
C29 C28 C5 112.5(4) . . ?
C30B C28B C31B 106.8(8) . . ?
C30B C28B C29B 107.6(8) . . ?
C31B C28B C29B 110.2(8) . . ?
C30B C28B C5 113.4(7) . . ?
C31B C28B C5 109.1(7) . . ?
C29B C28B C5 109.7(7) . . ?
C33 C32 C35 108.24(15) . . ?
C33 C32 C10 112.19(14) . . ?
C35 C32 C10 109.46(13) . . ?
C33 C32 C34 108.42(14) . . ?
C35 C32 C34 109.60(15) . . ?
C10 C32 C34 108.90(13) . . ?
C37 C36 C41 117.74(14) . . ?
C37 C36 C12 120.77(13) . . ?
C41 C36 C12 121.40(13) . . ?
C38 C37 C36 122.10(14) . . ?
C37 C38 C39 118.10(14) . . ?
C37 C38 C42B 118.8(3) . . ?
C39 C38 C42B 122.7(3) . . ?
C37 C38 C42 123.5(3) . . ?
C39 C38 C42 117.9(3) . . ?
C38 C39 C40 122.26(15) . . ?
C39 C40 C41 118.09(14) . . ?
C39 C40 C46 121.99(14) . . ?
C41 C40 C46 119.92(14) . . ?
C40 C41 C36 121.67(14) . . ?
C40 C41 Ca1 107.92(10) . . ?
C36 C41 Ca1 85.79(9) . . ?
C44 C42 C45 111.5(6) . . ?
C44 C42 C43 109.1(5) . . ?
C45 C42 C43 106.6(5) . . ?
C44 C42 C38 112.0(5) . . ?
C45 C42 C38 107.7(5) . . ?
C43 C42 C38 109.8(5) . . ?
C44B C42B C45B 111.1(6) . . ?
C44B C42B C38 108.7(5) . . ?
C45B C42B C38 111.7(5) . . ?
C44B C42B C43B 107.1(5) . . ?
C45B C42B C43B 107.0(6) . . ?
C38 C42B C43B 111.1(5) . . ?
C48 C46 C40 107.68(15) . . ?
C48 C46 C49 110.78(15) . . ?
C40 C46 C49 110.10(14) . . ?
C48 C46 C47 108.04(17) . . ?
C40 C46 C47 112.37(14) . . ?
C49 C46 C47 107.88(16) . . ?
O2 C50 C51 106.3(2) . . ?
C51 C51 C50 106.73(16) 2_656 . ?

_refine_diff_density_max         0.462
_refine_diff_density_min         -0.824
_refine_diff_density_rms         0.040



####################################################################### 
# 
# 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_XF492A
_database_code_depnum_ccdc_archive 'CCDC 2372503'
loop_
_audit_author_name
_audit_author_address
'Alexander Hinz'
;Karlsruhe Institute of Technology
Germany
;
_audit_update_record             
;
2024-07-22 deposited with the CCDC.	2024-09-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C113.33 H150.67 N2 O3.33 Yb2'
_chemical_formula_sum            'C113.33 H150.67 N2 O3.33 Yb2'
_chemical_formula_weight         1940.43

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'
Yb Yb -0.3850 5.5486 '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                   14.3009(8)
_cell_length_b                   21.2924(11)
_cell_length_c                   27.1108(13)
_cell_angle_alpha                66.923(4)
_cell_angle_beta                 84.961(4)
_cell_angle_gamma                85.933(4)
_cell_volume                     7559.3(7)
_cell_formula_units_Z            3
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    47415
_cell_measurement_theta_min      2.64
_cell_measurement_theta_max      27.39

_exptl_crystal_description       plate
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.279
_exptl_crystal_F_000             3034
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.135
_exptl_crystal_size_mid          0.095
_exptl_crystal_size_min          0.063
_exptl_absorpt_coefficient_mu    1.895
_shelx_estimated_absorpt_T_min   0.784
_shelx_estimated_absorpt_T_max   0.890
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_correction_T_min  0.9590
_exptl_absorpt_correction_T_max  0.9807
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'

_diffrn_detector                 'EIGER2 1M CDTE'
_diffrn_detector_type            ?
_diffrn_detector_area_resol_mean 13.33

_diffrn_source                   Axo_Mo
_diffrn_source_type              ?
_diffrn_radiation_probe          x-ray
_diffrn_source_target            ?
_diffrn_source_voltage           60
_diffrn_source_current           0.830
_diffrn_source_power             0.050
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  270
_diffrn_radiation_collimation    '1.2 0.6 mm diameter'

_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_measurement_details      
; 1043 frames, detector distance = 60 mm
;
_diffrn_reflns_number            101366
_diffrn_reflns_av_unetI/netI     0.1478
_diffrn_reflns_av_R_equivalents  0.1144
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       33
_diffrn_reflns_theta_min         2.638
_diffrn_reflns_theta_max         26.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.999
_reflns_number_total             29716
_reflns_number_gt                13919
_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       
;
X-Area Pilatus3_SV 1.31.186.0 (STOE, 2022)
;
_computing_cell_refinement       
;
X-Area Recipe 1.37.0.0 (STOE, 2021)
;
_computing_data_reduction        
;
X-Area Integrate 2.5.3.0 (STOE, 2021)
X-Area LANA 2.7.5.0 (STOE, 2022)
;
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 2.1, Darmstadt 2022
;
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_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)+(0.1263P)²] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         29716
_refine_ls_number_parameters     2239
_refine_ls_number_restraints     2783
_refine_ls_R_factor_all          0.1873
_refine_ls_R_factor_gt           0.0819
_refine_ls_wR_factor_ref         0.2462
_refine_ls_wR_factor_gt          0.1881
_refine_ls_goodness_of_fit_ref   1.000
_refine_ls_restrained_S_all      0.957
_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
Yb1 Yb 0.40625(4) 0.33613(10) 0.32536(7) 0.0483(4) Uani 0.899(5) 1 d . . P A 1
Yb1B Yb 0.4150(3) 0.3754(6) 0.2981(5) 0.039(2) Uani 0.101(5) 1 d . . P A 2
Yb2 Yb 0.64812(3) 0.35514(3) 0.35354(2) 0.05831(19) Uani 1 1 d . . . . .
Yb3 Yb 0.87117(4) 1.02036(5) 0.00318(4) 0.0756(4) Uani 0.866(3) 1 d . . P B 1
Yb3B Yb 1.1291(8) 1.0222(6) -0.0451(5) 0.182(5) Uani 0.134(3) 1 d . . P B -3
O1 O 0.5176(5) 0.4199(4) 0.3102(3) 0.065(2) Uani 1 1 d . . . . .
O3 O 0.7167(5) 0.3753(4) 0.4221(3) 0.0517(18) Uani 1 1 d . . . . .
O2 O 0.5068(5) 0.2998(4) 0.3947(3) 0.065(2) Uani 1 1 d . . . . .
N1 N 0.2673(5) 0.3999(4) 0.3318(3) 0.0425(19) Uani 1 1 d . . . . .
N2 N 0.7519(5) 0.2832(4) 0.3235(3) 0.0400(19) Uani 1 1 d . . . . .
N3 N 0.7635(6) 0.9475(5) -0.0088(4) 0.062(3) Uani 1 1 d . . . . .
C1 C 0.2671(6) 0.4696(6) 0.3198(4) 0.051(3) Uani 1 1 d . . . . .
C2 C 0.2846(7) 0.5230(6) 0.2688(4) 0.050(3) Uani 1 1 d . . . . .
C3 C 0.2877(7) 0.5891(6) 0.2671(4) 0.056(3) Uani 1 1 d . . . . .
H3 H 0.303277 0.624652 0.233424 0.067 Uiso 1 1 calc R U . . .
C4 C 0.2694(8) 0.6064(6) 0.3119(5) 0.057(3) Uani 1 1 d . . . . .
C5 C 0.2526(6) 0.5544(5) 0.3605(4) 0.047(3) Uani 1 1 d . . . . .
H5 H 0.240735 0.564377 0.391711 0.057 Uiso 1 1 calc R U . . .
C6 C 0.2524(6) 0.4863(5) 0.3654(4) 0.043(2) Uani 1 1 d . . . . .
C7 C 0.2394(6) 0.4221(5) 0.4102(4) 0.044(2) Uani 1 1 d . . . . .
C8 C 0.2243(7) 0.4024(6) 0.4660(4) 0.049(3) Uani 1 1 d . . . . .
H8 H 0.216614 0.436330 0.480727 0.059 Uiso 1 1 calc R U . . .
C9 C 0.2204(7) 0.3339(6) 0.5000(4) 0.049(3) Uani 1 1 d . . . . .
C10 C 0.2303(6) 0.2857(5) 0.4760(4) 0.045(2) Uani 1 1 d . . . . .
H10 H 0.229203 0.238626 0.498911 0.053 Uiso 1 1 calc R U . . .
C11 C 0.2419(6) 0.3031(5) 0.4200(4) 0.042(2) Uani 1 1 d . . . . .
C12 C 0.2480(6) 0.3715(6) 0.3870(4) 0.043(2) Uani 1 1 d . . . . .
C13 C 0.2940(7) 0.5137(6) 0.2170(4) 0.053(3) Uani 1 1 d . . . . .
C14 C 0.2201(7) 0.4831(6) 0.2049(4) 0.055(3) Uani 1 1 d . . . . .
H14 H 0.170700 0.463428 0.231260 0.066 Uiso 1 1 calc R U . . .
C15 C 0.2199(8) 0.4818(6) 0.1531(4) 0.061(3) Uani 1 1 d . . . . .
C16 C 0.2948(10) 0.5067(8) 0.1167(5) 0.091(5) Uani 1 1 d . . . . .
H16 H 0.295012 0.505134 0.082119 0.109 Uiso 1 1 calc R U . . .
C17 C 0.3690(9) 0.5338(9) 0.1289(5) 0.099(6) Uani 1 1 d . . . . .
C18 C 0.3675(8) 0.5375(7) 0.1801(5) 0.080(4) Uani 1 1 d . . . . .
H18 H 0.418427 0.556792 0.188807 0.096 Uiso 1 1 calc R U . . .
C19 C 0.1414(11) 0.4524(8) 0.1372(6) 0.060(2) Uani 0.707(15) 1 d D U P C 1
C20 C 0.1816(13) 0.4002(9) 0.1134(7) 0.070(4) Uani 0.707(15) 1 d D U P C 1
H20A H 0.130585 0.384544 0.099656 0.105 Uiso 0.707(15) 1 calc R U P C 1
H20B H 0.211073 0.361003 0.141432 0.105 Uiso 0.707(15) 1 calc R U P C 1
H20C H 0.228514 0.421836 0.083996 0.105 Uiso 0.707(15) 1 calc R U P C 1
C21 C 0.0704(13) 0.4154(10) 0.1843(6) 0.065(4) Uani 0.707(15) 1 d D U P C 1
H21A H 0.022449 0.395832 0.171474 0.097 Uiso 0.707(15) 1 calc R U P C 1
H21B H 0.040338 0.448090 0.198627 0.097 Uiso 0.707(15) 1 calc R U P C 1
H21C H 0.103240 0.378830 0.212624 0.097 Uiso 0.707(15) 1 calc R U P C 1
C22 C 0.0942(13) 0.5111(9) 0.0921(7) 0.070(4) Uani 0.707(15) 1 d D U P C 1
H22A H 0.141862 0.534775 0.063777 0.106 Uiso 0.707(15) 1 calc R U P C 1
H22B H 0.062583 0.543304 0.106436 0.106 Uiso 0.707(15) 1 calc R U P C 1
H22C H 0.048008 0.492844 0.077101 0.106 Uiso 0.707(15) 1 calc R U P C 1
C19B C 0.124(2) 0.4528(14) 0.1352(10) 0.060(2) Uani 0.293(15) 1 d D U P C 2
C20B C 0.140(3) 0.3755(16) 0.1481(16) 0.069(6) Uani 0.293(15) 1 d D U P C 2
H20D H 0.099897 0.362258 0.126352 0.104 Uiso 0.293(15) 1 calc R U P C 2
H20E H 0.122922 0.349569 0.186313 0.104 Uiso 0.293(15) 1 calc R U P C 2
H20F H 0.205674 0.365628 0.139867 0.104 Uiso 0.293(15) 1 calc R U P C 2
C21B C 0.036(3) 0.460(2) 0.1702(14) 0.067(6) Uani 0.293(15) 1 d D U P C 2
H21D H 0.027276 0.508058 0.166402 0.100 Uiso 0.293(15) 1 calc R U P C 2
H21E H 0.044688 0.431081 0.207943 0.100 Uiso 0.293(15) 1 calc R U P C 2
H21F H -0.019209 0.446678 0.158560 0.100 Uiso 0.293(15) 1 calc R U P C 2
C22B C 0.108(3) 0.4874(19) 0.0752(10) 0.061(6) Uani 0.293(15) 1 d D U P C 2
H22D H 0.157978 0.472869 0.054612 0.091 Uiso 0.293(15) 1 calc R U P C 2
H22E H 0.107495 0.537148 0.064032 0.091 Uiso 0.293(15) 1 calc R U P C 2
H22F H 0.046991 0.474454 0.068612 0.091 Uiso 0.293(15) 1 calc R U P C 2
C23 C 0.4521(16) 0.5448(12) 0.0839(9) 0.081(4) Uani 0.533(13) 1 d D U P D 1
C24 C 0.4222(18) 0.6132(14) 0.0345(9) 0.084(5) Uani 0.533(13) 1 d D U P D 1
H24A H 0.373056 0.603217 0.015887 0.125 Uiso 0.533(13) 1 calc R U P D 1
H24B H 0.476956 0.630062 0.009385 0.125 Uiso 0.533(13) 1 calc R U P D 1
H24C H 0.398225 0.648127 0.048038 0.125 Uiso 0.533(13) 1 calc R U P D 1
C25 C 0.5383(19) 0.5579(16) 0.1038(12) 0.090(5) Uani 0.533(13) 1 d D U P D 1
H25A H 0.591892 0.558157 0.078661 0.135 Uiso 0.533(13) 1 calc R U P D 1
H25B H 0.548918 0.521979 0.139162 0.135 Uiso 0.533(13) 1 calc R U P D 1
H25C H 0.531246 0.602359 0.106978 0.135 Uiso 0.533(13) 1 calc R U P D 1
C26 C 0.4720(17) 0.4889(12) 0.0612(9) 0.087(5) Uani 0.533(13) 1 d D U P D 1
H26A H 0.413191 0.477961 0.050838 0.131 Uiso 0.533(13) 1 calc R U P D 1
H26B H 0.498922 0.447827 0.088688 0.131 Uiso 0.533(13) 1 calc R U P D 1
H26C H 0.516452 0.505333 0.029642 0.131 Uiso 0.533(13) 1 calc R U P D 1
C23B C 0.4595(16) 0.5781(15) 0.0974(9) 0.081(4) Uani 0.467(13) 1 d D U P D 2
C24B C 0.445(2) 0.5827(17) 0.0382(10) 0.085(5) Uani 0.467(13) 1 d D U P D 2
H24D H 0.496197 0.607809 0.013411 0.127 Uiso 0.467(13) 1 calc R U P D 2
H24E H 0.384830 0.606546 0.026371 0.127 Uiso 0.467(13) 1 calc R U P D 2
H24F H 0.445190 0.536488 0.038506 0.127 Uiso 0.467(13) 1 calc R U P D 2
C25B C 0.4781(19) 0.6473(12) 0.0933(10) 0.081(5) Uani 0.467(13) 1 d D U P D 2
H25D H 0.487385 0.677693 0.055342 0.122 Uiso 0.467(13) 1 calc R U P D 2
H25E H 0.534843 0.645527 0.111714 0.122 Uiso 0.467(13) 1 calc R U P D 2
H25F H 0.424611 0.664741 0.110032 0.122 Uiso 0.467(13) 1 calc R U P D 2
C26B C 0.544(2) 0.5280(16) 0.1180(12) 0.085(6) Uani 0.467(13) 1 d D U P D 2
H26D H 0.602369 0.551060 0.101463 0.128 Uiso 0.467(13) 1 calc R U P D 2
H26E H 0.539483 0.488494 0.108474 0.128 Uiso 0.467(13) 1 calc R U P D 2
H26F H 0.543557 0.512701 0.157144 0.128 Uiso 0.467(13) 1 calc R U P D 2
C27 C 0.2733(13) 0.6798(9) 0.3034(7) 0.068(3) Uani 0.65(2) 1 d D U P E 1
C28 C 0.3358(15) 0.6854(13) 0.3438(8) 0.074(5) Uani 0.65(2) 1 d D U P E 1
H28A H 0.398724 0.666272 0.339257 0.111 Uiso 0.65(2) 1 calc R U P E 1
H28B H 0.309005 0.660046 0.380327 0.111 Uiso 0.65(2) 1 calc R U P E 1
H28C H 0.339847 0.733573 0.338074 0.111 Uiso 0.65(2) 1 calc R U P E 1
C29 C 0.3049(17) 0.7294(9) 0.2463(7) 0.070(4) Uani 0.65(2) 1 d D U P E 1
H29A H 0.371359 0.719823 0.238501 0.105 Uiso 0.65(2) 1 calc R U P E 1
H29B H 0.296345 0.776534 0.244022 0.105 Uiso 0.65(2) 1 calc R U P E 1
H29C H 0.267126 0.723481 0.220086 0.105 Uiso 0.65(2) 1 calc R U P E 1
C30 C 0.1719(13) 0.7019(10) 0.3146(11) 0.080(5) Uani 0.65(2) 1 d D U P E 1
H30A H 0.131147 0.695574 0.289818 0.120 Uiso 0.65(2) 1 calc R U P E 1
H30B H 0.169432 0.750227 0.309392 0.120 Uiso 0.65(2) 1 calc R U P E 1
H30C H 0.150499 0.674194 0.351672 0.120 Uiso 0.65(2) 1 calc R U P E 1
C27B C 0.2626(19) 0.6815(14) 0.3156(12) 0.068(3) Uani 0.35(2) 1 d D U P E 2
C28B C 0.352(2) 0.700(3) 0.3316(15) 0.072(6) Uani 0.35(2) 1 d D U P E 2
H28D H 0.368759 0.665897 0.366503 0.108 Uiso 0.35(2) 1 calc R U P E 2
H28E H 0.342890 0.745110 0.334050 0.108 Uiso 0.35(2) 1 calc R U P E 2
H28F H 0.403401 0.702323 0.304468 0.108 Uiso 0.35(2) 1 calc R U P E 2
C29B C 0.241(3) 0.7314(19) 0.2584(12) 0.080(6) Uani 0.35(2) 1 d D U P E 2
H29D H 0.299764 0.750353 0.238156 0.120 Uiso 0.35(2) 1 calc R U P E 2
H29E H 0.198538 0.768596 0.260411 0.120 Uiso 0.35(2) 1 calc R U P E 2
H29F H 0.211427 0.707072 0.240199 0.120 Uiso 0.35(2) 1 calc R U P E 2
C30B C 0.179(2) 0.6896(19) 0.3527(16) 0.078(6) Uani 0.35(2) 1 d D U P E 2
H30D H 0.166336 0.738241 0.345073 0.118 Uiso 0.35(2) 1 calc R U P E 2
H30E H 0.194804 0.665849 0.390270 0.118 Uiso 0.35(2) 1 calc R U P E 2
H30F H 0.123735 0.669962 0.346581 0.118 Uiso 0.35(2) 1 calc R U P E 2
C31 C 0.2021(10) 0.3116(7) 0.5610(5) 0.054(2) Uani 0.813(11) 1 d D U P F 1
C32 C 0.1952(11) 0.3730(7) 0.5777(5) 0.057(3) Uani 0.813(11) 1 d D U P F 1
H32A H 0.253471 0.397880 0.565755 0.085 Uiso 0.813(11) 1 calc R U P F 1
H32B H 0.185522 0.356839 0.616836 0.085 Uiso 0.813(11) 1 calc R U P F 1
H32C H 0.142176 0.403504 0.561005 0.085 Uiso 0.813(11) 1 calc R U P F 1
C33 C 0.1108(10) 0.2752(8) 0.5781(5) 0.063(3) Uani 0.813(11) 1 d D U P F 1
H33A H 0.059440 0.306226 0.559906 0.094 Uiso 0.813(11) 1 calc R U P F 1
H33B H 0.098755 0.260360 0.617081 0.094 Uiso 0.813(11) 1 calc R U P F 1
H33C H 0.115069 0.235191 0.568462 0.094 Uiso 0.813(11) 1 calc R U P F 1
C34 C 0.2829(9) 0.2631(7) 0.5900(5) 0.058(3) Uani 0.813(11) 1 d D U P F 1
H34A H 0.340970 0.288218 0.581624 0.087 Uiso 0.813(11) 1 calc R U P F 1
H34B H 0.291606 0.225183 0.577956 0.087 Uiso 0.813(11) 1 calc R U P F 1
H34C H 0.267630 0.245170 0.628875 0.087 Uiso 0.813(11) 1 calc R U P F 1
C31B C 0.192(3) 0.3121(18) 0.5603(14) 0.054(2) Uani 0.187(11) 1 d D U P F 2
C32B C 0.257(3) 0.345(3) 0.585(2) 0.053(6) Uani 0.187(11) 1 d D U P F 2
H32D H 0.322621 0.332671 0.577642 0.079 Uiso 0.187(11) 1 calc R U P F 2
H32E H 0.242354 0.328709 0.623663 0.079 Uiso 0.187(11) 1 calc R U P F 2
H32F H 0.247372 0.394844 0.568660 0.079 Uiso 0.187(11) 1 calc R U P F 2
C33B C 0.092(3) 0.336(3) 0.568(2) 0.059(6) Uani 0.187(11) 1 d D U P F 2
H33D H 0.087243 0.385759 0.552540 0.088 Uiso 0.187(11) 1 calc R U P F 2
H33E H 0.072511 0.318574 0.606126 0.088 Uiso 0.187(11) 1 calc R U P F 2
H33F H 0.050956 0.318158 0.549323 0.088 Uiso 0.187(11) 1 calc R U P F 2
C34B C 0.202(4) 0.2341(19) 0.591(2) 0.057(6) Uani 0.187(11) 1 d D U P F 2
H34D H 0.156300 0.211628 0.579454 0.085 Uiso 0.187(11) 1 calc R U P F 2
H34E H 0.191364 0.222954 0.629715 0.085 Uiso 0.187(11) 1 calc R U P F 2
H34F H 0.265891 0.218017 0.583631 0.085 Uiso 0.187(11) 1 calc R U P F 2
C35 C 0.2398(7) 0.2484(5) 0.3991(4) 0.041(2) Uani 1 1 d . . . . .
C36 C 0.3022(7) 0.1921(5) 0.4141(4) 0.049(3) Uani 1 1 d . . . . .
H36 H 0.351964 0.191137 0.435428 0.058 Uiso 1 1 calc R U . . .
C37 C 0.2952(7) 0.1363(5) 0.3991(4) 0.048(3) Uani 1 1 d . . . . .
C38 C 0.2222(8) 0.1417(5) 0.3670(4) 0.047(3) Uani 1 1 d . . . . .
H38 H 0.216313 0.105506 0.355414 0.056 Uiso 1 1 calc R U . . .
C39 C 0.1575(6) 0.1958(5) 0.3509(4) 0.040(2) Uani 1 1 d . . . . .
C40 C 0.1690(7) 0.2503(5) 0.3671(4) 0.044(2) Uani 1 1 d . . . . .
H40 H 0.126888 0.289029 0.355713 0.052 Uiso 1 1 calc R U . . .
C41 C 0.3596(14) 0.0712(9) 0.4163(7) 0.063(3) Uani 0.59(2) 1 d D U P G 1
C42 C 0.4497(18) 0.0790(14) 0.4420(10) 0.073(5) Uani 0.59(2) 1 d D U P G 1
H42A H 0.479501 0.121653 0.418847 0.110 Uiso 0.59(2) 1 calc R U P G 1
H42B H 0.493844 0.040288 0.445837 0.110 Uiso 0.59(2) 1 calc R U P G 1
H42C H 0.432182 0.080061 0.477474 0.110 Uiso 0.59(2) 1 calc R U P G 1
C43 C 0.3035(16) 0.0120(11) 0.4565(10) 0.083(6) Uani 0.59(2) 1 d D U P G 1
H43A H 0.259355 -0.002119 0.437516 0.125 Uiso 0.59(2) 1 calc R U P G 1
H43B H 0.268525 0.026744 0.483145 0.125 Uiso 0.59(2) 1 calc R U P G 1
H43C H 0.346564 -0.026488 0.474723 0.125 Uiso 0.59(2) 1 calc R U P G 1
C44 C 0.3930(17) 0.0536(12) 0.3665(8) 0.060(4) Uani 0.59(2) 1 d D U P G 1
H44A H 0.430732 0.090512 0.340713 0.090 Uiso 0.59(2) 1 calc R U P G 1
H44B H 0.338068 0.048506 0.349290 0.090 Uiso 0.59(2) 1 calc R U P G 1
H44C H 0.430953 0.010793 0.378176 0.090 Uiso 0.59(2) 1 calc R U P G 1
C41B C 0.3588(18) 0.0753(12) 0.4228(9) 0.063(3) Uani 0.41(2) 1 d D U P G 2
C42B C 0.462(2) 0.0969(17) 0.4205(14) 0.063(6) Uani 0.41(2) 1 d D U P G 2
H42D H 0.483184 0.123970 0.383172 0.094 Uiso 0.41(2) 1 calc R U P G 2
H42E H 0.503441 0.055886 0.434704 0.094 Uiso 0.41(2) 1 calc R U P G 2
H42F H 0.464744 0.124210 0.442183 0.094 Uiso 0.41(2) 1 calc R U P G 2
C43B C 0.325(2) 0.0336(16) 0.4809(11) 0.075(6) Uani 0.41(2) 1 d D U P G 2
H43D H 0.261254 0.018806 0.481811 0.113 Uiso 0.41(2) 1 calc R U P G 2
H43E H 0.324576 0.061818 0.502095 0.113 Uiso 0.41(2) 1 calc R U P G 2
H43F H 0.367260 -0.006517 0.496018 0.113 Uiso 0.41(2) 1 calc R U P G 2
C44B C 0.359(3) 0.0297(17) 0.3895(15) 0.072(6) Uani 0.41(2) 1 d D U P G 2
H44D H 0.369032 0.058142 0.351188 0.108 Uiso 0.41(2) 1 calc R U P G 2
H44E H 0.298361 0.008021 0.396101 0.108 Uiso 0.41(2) 1 calc R U P G 2
H44F H 0.409421 -0.005584 0.400426 0.108 Uiso 0.41(2) 1 calc R U P G 2
C45 C 0.0755(6) 0.1971(5) 0.3162(4) 0.042(2) Uani 1 1 d . . . . .
C46 C 0.0261(8) 0.1284(6) 0.3440(4) 0.061(3) Uani 1 1 d . . . . .
H46A H -0.031081 0.130139 0.326013 0.091 Uiso 1 1 calc R U . . .
H46B H 0.009722 0.120234 0.381814 0.091 Uiso 1 1 calc R U . . .
H46C H 0.068553 0.091220 0.341750 0.091 Uiso 1 1 calc R U . . .
C47 C 0.0042(7) 0.2542(6) 0.3104(4) 0.057(3) Uani 1 1 d . . . . .
H47A H -0.040396 0.256179 0.284301 0.085 Uiso 1 1 calc R U . . .
H47B H 0.036032 0.297555 0.297726 0.085 Uiso 1 1 calc R U . . .
H47C H -0.029552 0.246235 0.345201 0.085 Uiso 1 1 calc R U . . .
C48 C 0.1168(8) 0.2020(6) 0.2608(4) 0.063(3) Uani 1 1 d . . . . .
H48A H 0.067014 0.196163 0.240456 0.094 Uiso 1 1 calc R U . . .
H48B H 0.165952 0.166066 0.265108 0.094 Uiso 1 1 calc R U . . .
H48C H 0.143801 0.246804 0.241311 0.094 Uiso 1 1 calc R U . . .
C49 C 0.4843(6) 0.4186(7) 0.3593(5) 0.062(3) Uani 1 1 d . . . . .
H49 H 0.465213 0.460154 0.363272 0.074 Uiso 1 1 calc R U . A 1
C50 C 0.4782(8) 0.3577(7) 0.4032(5) 0.065(3) Uani 1 1 d . . . . .
H50 H 0.455260 0.355852 0.437698 0.078 Uiso 1 1 calc R U . A 1
C51 C 0.4665(19) 0.2337(6) 0.2882(5) 0.063(2) Uani 0.605(12) 1 d G U P A 1
H51 H 0.479754 0.189331 0.314301 0.075 Uiso 0.605(12) 1 calc R U P A 1
C52 C 0.3763(14) 0.2519(11) 0.2707(8) 0.061(3) Uani 0.605(12) 1 d G U P A 1
H52 H 0.327941 0.219993 0.284762 0.073 Uiso 0.605(12) 1 calc R U P A 1
C53 C 0.3569(8) 0.3168(15) 0.2325(8) 0.060(3) Uani 0.605(12) 1 d G U P A 1
H53 H 0.295240 0.329247 0.220533 0.072 Uiso 0.605(12) 1 calc R U P A 1
C54 C 0.4276(19) 0.3635(6) 0.2119(5) 0.065(3) Uani 0.605(12) 1 d G U P A 1
H54 H 0.414354 0.407837 0.185842 0.078 Uiso 0.605(12) 1 calc R U P A 1
C55 C 0.5178(14) 0.3453(11) 0.2295(7) 0.062(3) Uani 0.605(12) 1 d G U P A 1
H55 H 0.566167 0.377176 0.215381 0.074 Uiso 0.605(12) 1 calc R U P A 1
C56 C 0.5372(8) 0.2804(14) 0.2676(8) 0.058(3) Uani 0.605(12) 1 d G U P A 1
H56 H 0.598869 0.267925 0.279610 0.070 Uiso 0.605(12) 1 calc R U P A 1
C51B C 0.514(2) 0.2491(16) 0.2760(10) 0.063(2) Uani 0.395(12) 1 d G U P A 2
H51B H 0.558721 0.215944 0.295799 0.075 Uiso 0.395(12) 1 calc R U P A 2
C52B C 0.421(3) 0.2315(9) 0.2787(9) 0.059(3) Uani 0.395(12) 1 d G U P A 2
H52B H 0.402837 0.186306 0.300221 0.071 Uiso 0.395(12) 1 calc R U P A 2
C53B C 0.3548(10) 0.280(2) 0.2498(15) 0.060(3) Uani 0.395(12) 1 d G U P A 2
H53B H 0.291550 0.267999 0.251573 0.072 Uiso 0.395(12) 1 calc R U P A 2
C54B C 0.381(2) 0.3462(16) 0.2183(11) 0.062(3) Uani 0.395(12) 1 d G U P A 2
H54B H 0.336145 0.379328 0.198503 0.074 Uiso 0.395(12) 1 calc R U P A 2
C55B C 0.474(3) 0.3638(9) 0.2156(10) 0.062(3) Uani 0.395(12) 1 d G U P A 2
H55B H 0.492029 0.408967 0.194081 0.075 Uiso 0.395(12) 1 calc R U P A 2
C56B C 0.5400(11) 0.315(2) 0.2445(14) 0.061(3) Uani 0.395(12) 1 d G U P A 2
H56B H 0.603317 0.327276 0.242729 0.073 Uiso 0.395(12) 1 calc R U P A 2
C57 C 0.7668(6) 0.3135(5) 0.2679(4) 0.042(2) Uani 1 1 d . . . . .
C58 C 0.7731(6) 0.3835(5) 0.2364(4) 0.043(2) Uani 1 1 d . . . . .
C59 C 0.7803(6) 0.4025(5) 0.1800(4) 0.045(2) Uani 1 1 d . . . . .
H59 H 0.782309 0.449758 0.157577 0.054 Uiso 1 1 calc R U . . .
C60 C 0.7849(6) 0.3543(6) 0.1550(4) 0.050(3) Uani 1 1 d . . . . .
C61 C 0.7804(7) 0.2868(6) 0.1874(4) 0.049(3) Uani 1 1 d . . . . .
H61 H 0.784809 0.253780 0.171762 0.058 Uiso 1 1 calc R U . . .
C62 C 0.7696(6) 0.2656(6) 0.2424(4) 0.048(3) Uani 1 1 d . . . . .
C63 C 0.7583(6) 0.1994(5) 0.2869(4) 0.043(2) Uani 1 1 d . . . . .
C64 C 0.7550(7) 0.1325(6) 0.2890(5) 0.054(3) Uani 1 1 d . . . . .
H64 H 0.760491 0.124633 0.256721 0.065 Uiso 1 1 calc R U . . .
C65 C 0.7440(7) 0.0787(6) 0.3377(4) 0.052(3) Uani 1 1 d . . . . .
C66 C 0.7358(7) 0.0934(6) 0.3852(4) 0.053(3) Uani 1 1 d . . . . .
H66 H 0.726385 0.056667 0.419036 0.063 Uiso 1 1 calc R U . . .
C67 C 0.7410(7) 0.1591(5) 0.3840(4) 0.043(2) Uani 1 1 d . . . . .
C68 C 0.7483(6) 0.2140(5) 0.3346(4) 0.044(2) Uani 1 1 d . . . . .
C69 C 0.7782(7) 0.4362(5) 0.2593(4) 0.042(2) Uani 1 1 d . . . . .
C70 C 0.8601(6) 0.4354(5) 0.2859(3) 0.041(2) Uani 1 1 d . . . . .
H70 H 0.905216 0.398514 0.292789 0.050 Uiso 1 1 calc R U . . .
C71 C 0.8738(6) 0.4875(5) 0.3016(4) 0.043(2) Uani 1 1 d . . . . .
C72 C 0.8035(7) 0.5380(5) 0.2944(4) 0.048(3) Uani 1 1 d . . . . .
H72 H 0.812668 0.572936 0.306812 0.057 Uiso 1 1 calc R U . . .
C73 C 0.7216(6) 0.5413(5) 0.2705(3) 0.041(2) Uani 1 1 d . . . . .
C74 C 0.7110(7) 0.4889(5) 0.2521(4) 0.049(3) Uani 1 1 d . . . . .
H74 H 0.656366 0.489663 0.234219 0.059 Uiso 1 1 calc R U . . .
C75 C 0.9689(6) 0.4925(5) 0.3242(4) 0.046(2) Uani 1 1 d . . . . .
C76 C 1.0281(7) 0.4265(5) 0.3376(4) 0.049(3) Uani 1 1 d . . . . .
H76A H 1.039845 0.416162 0.305365 0.074 Uiso 1 1 calc R U . . .
H76B H 0.994473 0.389180 0.365763 0.074 Uiso 1 1 calc R U . . .
H76C H 1.088045 0.431680 0.350265 0.074 Uiso 1 1 calc R U . . .
C77 C 0.9539(7) 0.5086(6) 0.3751(4) 0.063(3) Uani 1 1 d . . . . .
H77A H 1.014526 0.517030 0.385150 0.094 Uiso 1 1 calc R U . . .
H77B H 0.925471 0.469753 0.404525 0.094 Uiso 1 1 calc R U . . .
H77C H 0.912128 0.549320 0.367911 0.094 Uiso 1 1 calc R U . . .
C78 C 1.0202(7) 0.5518(5) 0.2794(4) 0.061(3) Uani 1 1 d . . . . .
H78A H 1.024663 0.544040 0.245912 0.091 Uiso 1 1 calc R U . . .
H78B H 1.083454 0.554014 0.289721 0.091 Uiso 1 1 calc R U . . .
H78C H 0.985030 0.594908 0.274051 0.091 Uiso 1 1 calc R U . . .
C79 C 0.6495(7) 0.5999(6) 0.2627(4) 0.054(3) Uani 1 1 d . . . . .
C80 C 0.6188(8) 0.6037(7) 0.3163(4) 0.079(4) Uani 1 1 d . . . . .
H80A H 0.673670 0.609968 0.332922 0.119 Uiso 1 1 calc R U . . .
H80B H 0.589113 0.561179 0.339908 0.119 Uiso 1 1 calc R U . . .
H80C H 0.573716 0.642287 0.310921 0.119 Uiso 1 1 calc R U . . .
C81 C 0.6942(9) 0.6658(6) 0.2259(5) 0.078(4) Uani 1 1 d . . . . .
H81A H 0.706343 0.665740 0.189770 0.117 Uiso 1 1 calc R U . . .
H81B H 0.753618 0.669719 0.239772 0.117 Uiso 1 1 calc R U . . .
H81C H 0.651706 0.704610 0.224332 0.117 Uiso 1 1 calc R U . . .
C82 C 0.5600(8) 0.5903(6) 0.2391(5) 0.073(4) Uani 1 1 d . . . . .
H82A H 0.514976 0.628474 0.235761 0.109 Uiso 1 1 calc R U . . .
H82B H 0.531912 0.547327 0.262981 0.109 Uiso 1 1 calc R U . . .
H82C H 0.576107 0.589130 0.203601 0.109 Uiso 1 1 calc R U . . .
C83 C 0.7979(12) 0.3825(8) 0.0935(6) 0.062(2) Uani 0.717(11) 1 d D U P H 1
C84 C 0.7183(11) 0.4296(9) 0.0682(6) 0.065(4) Uani 0.717(11) 1 d D U P H 1
H84A H 0.727001 0.444586 0.029017 0.097 Uiso 0.717(11) 1 calc R U P H 1
H84B H 0.716103 0.469523 0.077839 0.097 Uiso 0.717(11) 1 calc R U P H 1
H84C H 0.659259 0.405870 0.080893 0.097 Uiso 0.717(11) 1 calc R U P H 1
C85 C 0.8932(11) 0.4189(9) 0.0736(6) 0.066(4) Uani 0.717(11) 1 d D U P H 1
H85A H 0.901755 0.434456 0.034417 0.099 Uiso 0.717(11) 1 calc R U P H 1
H85B H 0.944901 0.386844 0.090077 0.099 Uiso 0.717(11) 1 calc R U P H 1
H85C H 0.892639 0.458305 0.083811 0.099 Uiso 0.717(11) 1 calc R U P H 1
C86 C 0.8004(13) 0.3247(8) 0.0725(6) 0.067(4) Uani 0.717(11) 1 d D U P H 1
H86A H 0.798828 0.344537 0.033287 0.100 Uiso 0.717(11) 1 calc R U P H 1
H86B H 0.745825 0.296441 0.088286 0.100 Uiso 0.717(11) 1 calc R U P H 1
H86C H 0.858164 0.296363 0.082614 0.100 Uiso 0.717(11) 1 calc R U P H 1
C83B C 0.791(2) 0.3762(15) 0.0931(11) 0.062(2) Uani 0.283(11) 1 d D U P H 2
C84B C 0.714(2) 0.352(2) 0.0722(14) 0.065(6) Uani 0.283(11) 1 d D U P H 2
H84D H 0.730345 0.359518 0.034516 0.098 Uiso 0.283(11) 1 calc R U P H 2
H84E H 0.655837 0.378289 0.074733 0.098 Uiso 0.283(11) 1 calc R U P H 2
H84F H 0.705675 0.303665 0.093426 0.098 Uiso 0.283(11) 1 calc R U P H 2
C85B C 0.800(3) 0.4551(15) 0.0639(14) 0.066(6) Uani 0.283(11) 1 d D U P H 2
H85D H 0.815375 0.466764 0.025395 0.100 Uiso 0.283(11) 1 calc R U P H 2
H85E H 0.850762 0.469761 0.078786 0.100 Uiso 0.283(11) 1 calc R U P H 2
H85F H 0.741013 0.478319 0.069032 0.100 Uiso 0.283(11) 1 calc R U P H 2
C86B C 0.883(2) 0.3426(18) 0.0785(15) 0.069(5) Uani 0.283(11) 1 d D U P H 2
H86D H 0.867815 0.302200 0.072209 0.103 Uiso 0.283(11) 1 calc R U P H 2
H86E H 0.924444 0.328830 0.108112 0.103 Uiso 0.283(11) 1 calc R U P H 2
H86F H 0.914175 0.375249 0.045874 0.103 Uiso 0.283(11) 1 calc R U P H 2
C87 C 0.7424(14) 0.0029(10) 0.3459(7) 0.061(3) Uani 0.499(11) 1 d D U P I 1
C88 C 0.6733(16) -0.0053(12) 0.3096(9) 0.069(4) Uani 0.499(11) 1 d D U P I 1
H88A H 0.688251 0.025909 0.272429 0.104 Uiso 0.499(11) 1 calc R U P I 1
H88B H 0.609351 0.005278 0.321090 0.104 Uiso 0.499(11) 1 calc R U P I 1
H88C H 0.677685 -0.052514 0.311820 0.104 Uiso 0.499(11) 1 calc R U P I 1
C89 C 0.8411(14) -0.0156(12) 0.3298(10) 0.066(4) Uani 0.499(11) 1 d D U P I 1
H89A H 0.862143 0.019568 0.295291 0.099 Uiso 0.499(11) 1 calc R U P I 1
H89B H 0.841831 -0.059803 0.326410 0.099 Uiso 0.499(11) 1 calc R U P I 1
H89C H 0.883322 -0.018573 0.357292 0.099 Uiso 0.499(11) 1 calc R U P I 1
C90 C 0.7168(18) -0.0493(12) 0.4043(8) 0.075(5) Uani 0.499(11) 1 d D U P I 1
H90A H 0.651398 -0.040637 0.414890 0.113 Uiso 0.499(11) 1 calc R U P I 1
H90B H 0.758361 -0.044040 0.429161 0.113 Uiso 0.499(11) 1 calc R U P I 1
H90C H 0.724472 -0.095932 0.405373 0.113 Uiso 0.499(11) 1 calc R U P I 1
C87B C 0.7363(14) 0.0091(10) 0.3360(8) 0.061(3) Uani 0.501(11) 1 d D U P I 2
C88B C 0.7437(18) 0.0076(11) 0.2802(7) 0.067(4) Uani 0.501(11) 1 d D U P I 2
H88D H 0.796500 0.034785 0.258864 0.100 Uiso 0.501(11) 1 calc R U P I 2
H88E H 0.685376 0.026843 0.262543 0.100 Uiso 0.501(11) 1 calc R U P I 2
H88F H 0.754098 -0.039646 0.283101 0.100 Uiso 0.501(11) 1 calc R U P I 2
C89B C 0.8138(16) -0.0358(12) 0.3684(9) 0.070(4) Uani 0.501(11) 1 d D U P I 2
H89D H 0.818827 -0.079176 0.363459 0.105 Uiso 0.501(11) 1 calc R U P I 2
H89E H 0.799481 -0.044734 0.406497 0.105 Uiso 0.501(11) 1 calc R U P I 2
H89F H 0.873475 -0.012775 0.356244 0.105 Uiso 0.501(11) 1 calc R U P I 2
C90B C 0.6398(15) -0.0206(12) 0.3639(9) 0.074(5) Uani 0.501(11) 1 d D U P I 2
H90D H 0.588729 0.010599 0.345361 0.111 Uiso 0.501(11) 1 calc R U P I 2
H90E H 0.636283 -0.025602 0.401503 0.111 Uiso 0.501(11) 1 calc R U P I 2
H90F H 0.633916 -0.065274 0.362266 0.111 Uiso 0.501(11) 1 calc R U P I 2
C91 C 0.7431(6) 0.1658(5) 0.4367(4) 0.041(2) Uani 1 1 d . . . . .
C92 C 0.6646(7) 0.1806(5) 0.4657(4) 0.048(3) Uani 1 1 d . . . . .
H92 H 0.605786 0.191694 0.449936 0.057 Uiso 1 1 calc R U . . .
C93 C 0.6708(7) 0.1793(5) 0.5172(4) 0.049(3) Uani 1 1 d . . . . .
C94 C 0.7608(8) 0.1655(5) 0.5376(4) 0.051(3) Uani 1 1 d . . . . .
H94 H 0.767344 0.166240 0.571962 0.061 Uiso 1 1 calc R U . . .
C95 C 0.8399(7) 0.1509(5) 0.5102(4) 0.049(3) Uani 1 1 d . . . . .
C96 C 0.8298(7) 0.1517(5) 0.4595(4) 0.046(2) Uani 1 1 d . . . . .
H96 H 0.883414 0.142423 0.439786 0.055 Uiso 1 1 calc R U . . .
C97 C 0.5856(8) 0.1932(5) 0.5498(4) 0.056(3) Uani 1 1 d . . . . .
C98 C 0.4951(8) 0.1766(7) 0.5315(5) 0.075(4) Uani 1 1 d . . . . .
H98A H 0.482869 0.210616 0.495677 0.112 Uiso 1 1 calc R U . . .
H98B H 0.442300 0.177433 0.556909 0.112 Uiso 1 1 calc R U . . .
H98C H 0.502408 0.131069 0.530333 0.112 Uiso 1 1 calc R U . . .
C99 C 0.5911(10) 0.1510(6) 0.6097(5) 0.081(4) Uani 1 1 d . . . . .
H99A H 0.607476 0.103266 0.615496 0.122 Uiso 1 1 calc R U . . .
H99B H 0.530165 0.153736 0.628489 0.122 Uiso 1 1 calc R U . . .
H99C H 0.639330 0.168866 0.623733 0.122 Uiso 1 1 calc R U . . .
C100 C 0.5798(8) 0.2688(6) 0.5405(4) 0.063(3) Uani 1 1 d . . . . .
H10A H 0.635581 0.280054 0.553490 0.094 Uiso 1 1 calc R U . . .
H10B H 0.523357 0.278515 0.559953 0.094 Uiso 1 1 calc R U . . .
H10C H 0.576823 0.296441 0.501973 0.094 Uiso 1 1 calc R U . . .
C101 C 0.9380(8) 0.1341(7) 0.5329(5) 0.067(3) Uani 1 1 d . . . . .
C102 C 0.9698(10) 0.0609(7) 0.5377(6) 0.102(5) Uani 1 1 d . . . . .
H10D H 0.967364 0.057690 0.502775 0.152 Uiso 1 1 calc R U . . .
H10E H 0.927833 0.027889 0.564315 0.152 Uiso 1 1 calc R U . . .
H10F H 1.034213 0.050867 0.549107 0.152 Uiso 1 1 calc R U . . .
C103 C 0.9395(10) 0.1387(8) 0.5876(4) 0.091(5) Uani 1 1 d . . . . .
H10G H 1.002929 0.126892 0.600301 0.136 Uiso 1 1 calc R U . . .
H10H H 0.895200 0.106771 0.613255 0.136 Uiso 1 1 calc R U . . .
H10I H 0.921244 0.185336 0.584267 0.136 Uiso 1 1 calc R U . . .
C104 C 1.0097(8) 0.1823(7) 0.4951(5) 0.079(4) Uani 1 1 d . . . . .
H10J H 1.013110 0.178289 0.460162 0.119 Uiso 1 1 calc R U . . .
H10K H 1.071351 0.170516 0.510156 0.119 Uiso 1 1 calc R U . . .
H10L H 0.990828 0.229377 0.490403 0.119 Uiso 1 1 calc R U . . .
C105 C 0.8059(7) 0.3416(5) 0.4401(4) 0.047(2) Uani 1 1 d . . . . .
H10M H 0.856907 0.361053 0.412075 0.057 Uiso 1 1 calc R U . . .
H10N H 0.804199 0.292041 0.448312 0.057 Uiso 1 1 calc R U . . .
C106 C 0.8214(8) 0.3533(6) 0.4895(5) 0.068(3) Uani 1 1 d . . . . .
H10O H 0.887897 0.363286 0.489624 0.081 Uiso 1 1 calc R U . . .
H10P H 0.805688 0.312274 0.522002 0.081 Uiso 1 1 calc R U . . .
C107 C 0.7563(8) 0.4150(6) 0.4885(4) 0.062(3) Uani 1 1 d . . . . .
H10Q H 0.711722 0.402235 0.520654 0.075 Uiso 1 1 calc R U . . .
H10R H 0.793227 0.453548 0.486795 0.075 Uiso 1 1 calc R U . . .
C108 C 0.7051(8) 0.4333(5) 0.4376(4) 0.055(3) Uani 1 1 d . . . . .
H10S H 0.637621 0.443187 0.444326 0.066 Uiso 1 1 calc R U . . .
H10T H 0.731840 0.474213 0.408707 0.066 Uiso 1 1 calc R U . . .
C109 C 0.7729(9) 0.8777(7) 0.0053(5) 0.065(3) Uani 1 1 d . . . . .
C110 C 0.7712(8) 0.8266(6) 0.0589(4) 0.061(3) Uani 1 1 d . . . . .
C111 C 0.7885(8) 0.7603(6) 0.0639(4) 0.060(3) Uani 1 1 d . . . . .
H111 H 0.790790 0.726190 0.099238 0.071 Uiso 1 1 calc R U . . .
C112 C 0.8033(8) 0.7385(6) 0.0208(4) 0.057(3) Uani 1 1 d . . . . .
C113 C 0.8024(8) 0.7887(6) -0.0305(5) 0.061(3) Uani 1 1 d . . . . .
H113 H 0.811398 0.776059 -0.060555 0.074 Uiso 1 1 calc R U . . .
C114 C 0.7883(8) 0.8590(6) -0.0391(4) 0.057(3) Uani 1 1 d . . . . .
C115 C 0.7866(8) 0.9207(6) -0.0854(4) 0.060(3) Uani 1 1 d . . . . .
C116 C 0.8008(7) 0.9373(6) -0.1414(4) 0.056(3) Uani 1 1 d . . . . .
H116 H 0.812674 0.901803 -0.154319 0.067 Uiso 1 1 calc R U . . .
C117 C 0.7976(7) 1.0051(6) -0.1778(4) 0.054(3) Uani 1 1 d . . . . .
C118 C 0.7829(8) 1.0554(6) -0.1558(4) 0.059(3) Uani 1 1 d . . . . .
H118 H 0.784119 1.102030 -0.179658 0.071 Uiso 1 1 calc R U . . .
C119 C 0.7672(7) 1.0407(6) -0.1021(4) 0.058(3) Uani 1 1 d . . . . .
C120 C 0.7696(8) 0.9728(6) -0.0655(4) 0.053(3) Uani 1 1 d . . . . .
C121 C 0.7550(9) 0.8429(6) 0.1080(4) 0.063(3) Uani 1 1 d . . . . .
C122 C 0.6639(9) 0.8633(6) 0.1221(5) 0.070(3) Uani 1 1 d . . . . .
H122 H 0.615095 0.872709 0.098267 0.084 Uiso 1 1 calc R U . . .
C123 C 0.6462(9) 0.8696(7) 0.1724(5) 0.073(4) Uani 1 1 d . . . . .
C124 C 0.7247(10) 0.8602(7) 0.2046(5) 0.079(4) Uani 1 1 d . . . . .
H124 H 0.714655 0.867177 0.237202 0.095 Uiso 1 1 calc R U . . .
C125 C 0.8145(9) 0.8414(6) 0.1901(4) 0.068(3) Uani 1 1 d . . . . .
C126 C 0.8279(8) 0.8327(6) 0.1411(4) 0.063(3) Uani 1 1 d . . . . .
H126 H 0.888571 0.819387 0.130435 0.076 Uiso 1 1 calc R U . . .
C127 C 0.5554(13) 0.8870(11) 0.1950(8) 0.087(3) Uani 0.663(12) 1 d D U P J 1
C128 C 0.4775(14) 0.8933(13) 0.1575(9) 0.090(4) Uani 0.663(12) 1 d D U P J 1
H12A H 0.494774 0.926491 0.121359 0.136 Uiso 0.663(12) 1 calc R U P J 1
H12B H 0.418375 0.908614 0.171203 0.136 Uiso 0.663(12) 1 calc R U P J 1
H12C H 0.469679 0.848689 0.156033 0.136 Uiso 0.663(12) 1 calc R U P J 1
C129 C 0.5531(15) 0.9545(12) 0.2029(10) 0.104(5) Uani 0.663(12) 1 d D U P J 1
H12D H 0.598687 0.951362 0.228852 0.156 Uiso 0.663(12) 1 calc R U P J 1
H12E H 0.490026 0.963654 0.216469 0.156 Uiso 0.663(12) 1 calc R U P J 1
H12F H 0.569262 0.991725 0.168487 0.156 Uiso 0.663(12) 1 calc R U P J 1
C130 C 0.5267(16) 0.8281(12) 0.2499(8) 0.099(5) Uani 0.663(12) 1 d D U P J 1
H13A H 0.467540 0.841232 0.265107 0.148 Uiso 0.663(12) 1 calc R U P J 1
H13B H 0.576008 0.819806 0.274837 0.148 Uiso 0.663(12) 1 calc R U P J 1
H13C H 0.518493 0.786304 0.243918 0.148 Uiso 0.663(12) 1 calc R U P J 1
C227 C 0.537(2) 0.8863(17) 0.1844(14) 0.087(3) Uani 0.337(12) 1 d D U P J 2
C228 C 0.500(3) 0.9559(19) 0.1448(14) 0.096(6) Uani 0.337(12) 1 d D U P J 2
H22G H 0.507420 0.956800 0.108205 0.144 Uiso 0.337(12) 1 calc R U P J 2
H22H H 0.535990 0.992325 0.146636 0.144 Uiso 0.337(12) 1 calc R U P J 2
H22I H 0.433530 0.962807 0.154182 0.144 Uiso 0.337(12) 1 calc R U P J 2
C229 C 0.519(3) 0.887(2) 0.2407(13) 0.093(6) Uani 0.337(12) 1 d D U P J 2
H22J H 0.454652 0.904678 0.244678 0.139 Uiso 0.337(12) 1 calc R U P J 2
H22K H 0.563602 0.916629 0.245600 0.139 Uiso 0.337(12) 1 calc R U P J 2
H22L H 0.526808 0.840610 0.267676 0.139 Uiso 0.337(12) 1 calc R U P J 2
C230 C 0.474(3) 0.8325(19) 0.1789(16) 0.094(6) Uani 0.337(12) 1 d D U P J 2
H23A H 0.418424 0.825384 0.204211 0.141 Uiso 0.337(12) 1 calc R U P J 2
H23B H 0.509738 0.789110 0.186744 0.141 Uiso 0.337(12) 1 calc R U P J 2
H23C H 0.453484 0.849245 0.142113 0.141 Uiso 0.337(12) 1 calc R U P J 2
C131 C 0.890(5) 0.833(5) 0.224(3) 0.081(3) Uani 0.53(5) 1 d . U P K 1
C132 C 0.883(3) 0.870(2) 0.2606(16) 0.088(6) Uani 0.53(5) 1 d . U P K 1
H13D H 0.940115 0.859580 0.280491 0.132 Uiso 0.53(5) 1 calc R U P K 1
H13E H 0.828227 0.854978 0.285952 0.132 Uiso 0.53(5) 1 calc R U P K 1
H13F H 0.876925 0.919017 0.239602 0.132 Uiso 0.53(5) 1 calc R U P K 1
C133 C 0.920(3) 0.760(2) 0.2470(16) 0.088(6) Uani 0.53(5) 1 d . U P K 1
H13G H 0.943135 0.745372 0.218011 0.133 Uiso 0.53(5) 1 calc R U P K 1
H13H H 0.865911 0.733022 0.266977 0.133 Uiso 0.53(5) 1 calc R U P K 1
H13I H 0.969510 0.753489 0.271313 0.133 Uiso 0.53(5) 1 calc R U P K 1
C134 C 0.984(2) 0.872(3) 0.1888(14) 0.086(6) Uani 0.53(5) 1 d . U P K 1
H13J H 1.001058 0.855695 0.159808 0.128 Uiso 0.53(5) 1 calc R U P K 1
H13K H 1.035901 0.861464 0.212327 0.128 Uiso 0.53(5) 1 calc R U P K 1
H13L H 0.970365 0.921181 0.173418 0.128 Uiso 0.53(5) 1 calc R U P K 1
C231 C 0.901(6) 0.827(6) 0.228(4) 0.081(3) Uani 0.47(5) 1 d . U P K 2
C232 C 0.873(3) 0.849(3) 0.2751(17) 0.089(6) Uani 0.47(5) 1 d . U P K 2
H23D H 0.823226 0.885334 0.264643 0.133 Uiso 0.47(5) 1 calc R U P K 2
H23E H 0.927775 0.866756 0.284093 0.133 Uiso 0.47(5) 1 calc R U P K 2
H23F H 0.849858 0.810148 0.306504 0.133 Uiso 0.47(5) 1 calc R U P K 2
C233 C 0.898(3) 0.744(2) 0.2656(17) 0.085(6) Uani 0.47(5) 1 d . U P K 2
H23G H 0.836631 0.733559 0.286032 0.127 Uiso 0.47(5) 1 calc R U P K 2
H23H H 0.947861 0.730440 0.290430 0.127 Uiso 0.47(5) 1 calc R U P K 2
H23I H 0.906174 0.717945 0.242288 0.127 Uiso 0.47(5) 1 calc R U P K 2
C234 C 0.989(3) 0.835(3) 0.2007(16) 0.088(6) Uani 0.47(5) 1 d . U P K 2
H23J H 1.002974 0.798088 0.187784 0.105 Uiso 0.47(5) 1 calc R U P K 2
H2RK H 1.036853 0.833650 0.224974 0.105 Uiso 0.47(5) 1 calc R U P K 2
H2SK H 0.989847 0.879095 0.170025 0.105 Uiso 0.47(5) 1 calc R U P K 2
C135 C 0.8166(9) 0.6642(6) 0.0289(4) 0.065(3) Uani 1 1 d . . . . .
C136 C 0.8130(12) 0.6157(6) 0.0886(4) 0.093(5) Uani 1 1 d . . . . .
H13M H 0.824402 0.568459 0.091532 0.139 Uiso 1 1 calc R U . . .
H13N H 0.750910 0.620224 0.105633 0.139 Uiso 1 1 calc R U . . .
H13O H 0.861266 0.627434 0.106708 0.139 Uiso 1 1 calc R U . . .
C137 C 0.7394(9) 0.6445(6) 0.0007(4) 0.070(3) Uani 1 1 d . . . . .
H13P H 0.748124 0.669455 -0.038281 0.105 Uiso 1 1 calc R U . . .
H13Q H 0.677134 0.656376 0.013482 0.105 Uiso 1 1 calc R U . . .
H13R H 0.744653 0.595244 0.009184 0.105 Uiso 1 1 calc R U . . .
C138 C 0.9133(9) 0.6529(7) 0.0034(5) 0.080(4) Uani 1 1 d . . . . .
H13S H 0.916720 0.681829 -0.035025 0.120 Uiso 1 1 calc R U . . .
H13T H 0.922220 0.604855 0.008309 0.120 Uiso 1 1 calc R U . . .
H13U H 0.962557 0.664939 0.020765 0.120 Uiso 1 1 calc R U . . .
C139 C 0.8169(8) 1.0220(6) -0.2381(4) 0.057(3) Uani 1 1 d . . . . .
C140 C 0.9168(10) 0.9981(8) -0.2492(5) 0.100(5) Uani 1 1 d . . . . .
H14A H 0.928961 1.009931 -0.287870 0.149 Uiso 1 1 calc R U . . .
H14B H 0.923833 0.948486 -0.230031 0.149 Uiso 1 1 calc R U . . .
H14C H 0.961653 1.020565 -0.236803 0.149 Uiso 1 1 calc R U . . .
C141 C 0.7482(11) 0.9841(8) -0.2565(5) 0.104(5) Uani 1 1 d . . . . .
H14D H 0.759696 0.995675 -0.295234 0.155 Uiso 1 1 calc R U . . .
H14E H 0.683462 0.997733 -0.248948 0.155 Uiso 1 1 calc R U . . .
H14F H 0.757974 0.934670 -0.237162 0.155 Uiso 1 1 calc R U . . .
C142 C 0.8031(12) 1.0977(7) -0.2699(5) 0.097(5) Uani 1 1 d . . . . .
H14G H 0.847515 1.122443 -0.259319 0.146 Uiso 1 1 calc R U . . .
H14H H 0.738731 1.112423 -0.262666 0.146 Uiso 1 1 calc R U . . .
H14I H 0.814205 1.107359 -0.308305 0.146 Uiso 1 1 calc R U . . .
C143 C 0.7475(16) 1.0989(11) -0.0808(13) 0.072(2) Uani 0.552(10) 1 d DG U P B 1
C144 C 0.8085(13) 1.1522(11) -0.0962(11) 0.073(3) Uani 0.552(10) 1 d DG U P B 1
H144 H 0.865767 1.150718 -0.116396 0.088 Uiso 0.552(10) 1 calc R U P B 1
C145 C 0.7856(11) 1.2079(8) -0.0822(8) 0.078(3) Uani 0.552(10) 1 d DG U P B 1
C146 C 0.7018(10) 1.2101(7) -0.0527(7) 0.076(3) Uani 0.552(10) 1 d DG U P B 1
H146 H 0.686191 1.248129 -0.043085 0.092 Uiso 0.552(10) 1 calc R U P B 1
C147 C 0.6408(9) 1.1567(8) -0.0373(7) 0.077(3) Uani 0.552(10) 1 d DG U P B 1
C148 C 0.6636(13) 1.1011(9) -0.0513(10) 0.073(3) Uani 0.552(10) 1 d DG U P B 1
H148 H 0.621926 1.064616 -0.040810 0.088 Uiso 0.552(10) 1 calc R U P B 1
C149 C 0.8545(14) 1.2641(10) -0.0931(8) 0.082(3) Uani 0.552(10) 1 d D U P B 1
C150 C 0.9422(15) 1.2303(13) -0.0579(10) 0.093(5) Uani 0.552(10) 1 d D U P B 1
H15A H 0.961573 1.187019 -0.061248 0.140 Uiso 0.552(10) 1 calc R U P B 1
H15B H 0.924527 1.221860 -0.020149 0.140 Uiso 0.552(10) 1 calc R U P B 1
H15C H 0.994491 1.261381 -0.070684 0.140 Uiso 0.552(10) 1 calc R U P B 1
C151 C 0.8923(19) 1.2896(12) -0.1510(8) 0.088(4) Uani 0.552(10) 1 d D U P B 1
H15D H 0.908010 1.250635 -0.161288 0.131 Uiso 0.552(10) 1 calc R U P B 1
H15E H 0.948816 1.315233 -0.155379 0.131 Uiso 0.552(10) 1 calc R U P B 1
H15F H 0.844586 1.319485 -0.173969 0.131 Uiso 0.552(10) 1 calc R U P B 1
C152 C 0.8224(17) 1.3207(12) -0.0781(12) 0.092(5) Uani 0.552(10) 1 d D U P B 1
H15G H 0.876461 1.345976 -0.077343 0.137 Uiso 0.552(10) 1 calc R U P B 1
H15H H 0.789237 1.303102 -0.042465 0.137 Uiso 0.552(10) 1 calc R U P B 1
H1XH H 0.779676 1.351145 -0.104437 0.137 Uiso 0.552(10) 1 calc R U P B 1
C153 C 0.5449(14) 1.1629(14) -0.0091(11) 0.083(3) Uani 0.552(10) 1 d D U P B 1
C154 C 0.4840(17) 1.2169(13) -0.0486(11) 0.101(6) Uani 0.552(10) 1 d D U P B 1
H15I H 0.521088 1.256891 -0.069387 0.151 Uiso 0.552(10) 1 calc R U P B 1
H15J H 0.430701 1.230212 -0.028983 0.151 Uiso 0.552(10) 1 calc R U P B 1
H15K H 0.460714 1.198518 -0.072962 0.151 Uiso 0.552(10) 1 calc R U P B 1
C155 C 0.5562(16) 1.1800(13) 0.0410(9) 0.081(4) Uani 0.552(10) 1 d D U P B 1
H15L H 0.614540 1.158080 0.057504 0.121 Uiso 0.552(10) 1 calc R U P B 1
H15M H 0.502708 1.162996 0.067122 0.121 Uiso 0.552(10) 1 calc R U P B 1
H15N H 0.558421 1.229572 0.029856 0.121 Uiso 0.552(10) 1 calc R U P B 1
C156 C 0.4884(15) 1.0994(13) 0.0093(10) 0.093(5) Uani 0.552(10) 1 d D U P B 1
H15O H 0.482671 1.086261 -0.021174 0.140 Uiso 0.552(10) 1 calc R U P B 1
H15P H 0.425619 1.108601 0.023211 0.140 Uiso 0.552(10) 1 calc R U P B 1
H15Q H 0.520130 1.062050 0.037633 0.140 Uiso 0.552(10) 1 calc R U P B 1
C243 C 0.740(2) 1.0947(15) -0.0788(15) 0.072(2) Uani 0.448(10) 1 d DG U P B 2
C244 C 0.7978(17) 1.1489(14) -0.0895(13) 0.074(3) Uani 0.448(10) 1 d DG U P B 2
H244 H 0.852302 1.154081 -0.113203 0.089 Uiso 0.448(10) 1 calc R U P B 2
C245 C 0.7759(13) 1.1955(10) -0.0655(9) 0.076(3) Uani 0.448(10) 1 d DG U P B 2
C246 C 0.6961(12) 1.1879(9) -0.0308(8) 0.076(3) Uani 0.448(10) 1 d DG U P B 2
H246 H 0.681124 1.219761 -0.014374 0.091 Uiso 0.448(10) 1 calc R U P B 2
C247 C 0.6382(11) 1.1337(10) -0.0201(8) 0.077(3) Uani 0.448(10) 1 d DG U P B 2
C248 C 0.6601(16) 1.0871(11) -0.0441(12) 0.074(3) Uani 0.448(10) 1 d DG U P B 2
H248 H 0.620494 1.050074 -0.036731 0.088 Uiso 0.448(10) 1 calc R U P B 2
C249 C 0.8363(15) 1.2567(12) -0.0777(9) 0.082(3) Uani 0.448(10) 1 d D U P B 2
C250 C 0.9441(16) 1.2311(16) -0.0771(13) 0.097(5) Uani 0.448(10) 1 d D U P B 2
H25G H 0.958362 1.212754 -0.104987 0.146 Uiso 0.448(10) 1 calc R U P B 2
H25H H 0.955803 1.195237 -0.041846 0.146 Uiso 0.448(10) 1 calc R U P B 2
H25I H 0.984124 1.269488 -0.083938 0.146 Uiso 0.448(10) 1 calc R U P B 2
C251 C 0.825(2) 1.3076(14) -0.1344(10) 0.095(5) Uani 0.448(10) 1 d D U P B 2
H25J H 0.806148 1.284080 -0.156339 0.143 Uiso 0.448(10) 1 calc R U P B 2
H25K H 0.885139 1.329192 -0.149565 0.143 Uiso 0.448(10) 1 calc R U P B 2
H25L H 0.777112 1.342687 -0.134177 0.143 Uiso 0.448(10) 1 calc R U P B 2
C252 C 0.826(2) 1.2903(16) -0.0403(12) 0.089(5) Uani 0.448(10) 1 d D U P B 2
HR5M H 0.885247 1.311530 -0.040937 0.133 Uiso 0.448(10) 1 calc R U P B 2
HE5N H 0.811263 1.256642 -0.003953 0.133 Uiso 0.448(10) 1 calc R U P B 2
HW5N H 0.775573 1.325516 -0.050532 0.133 Uiso 0.448(10) 1 calc R U P B 2
C253 C 0.5506(16) 1.1243(16) 0.0187(10) 0.082(4) Uani 0.448(10) 1 d D U P B 2
C254 C 0.4815(18) 1.1842(15) -0.0031(13) 0.093(5) Uani 0.448(10) 1 d D U P B 2
H25O H 0.495612 1.220079 0.008964 0.140 Uiso 0.448(10) 1 calc R U P B 2
H25P H 0.417591 1.169155 0.010097 0.140 Uiso 0.448(10) 1 calc R U P B 2
H25Q H 0.486553 1.202113 -0.042430 0.140 Uiso 0.448(10) 1 calc R U P B 2
C255 C 0.576(2) 1.1144(17) 0.0762(10) 0.091(6) Uani 0.448(10) 1 d D U P B 2
H25R H 0.611409 1.153084 0.074088 0.136 Uiso 0.448(10) 1 calc R U P B 2
H25S H 0.613581 1.071962 0.091684 0.136 Uiso 0.448(10) 1 calc R U P B 2
H25T H 0.517727 1.111952 0.098935 0.136 Uiso 0.448(10) 1 calc R U P B 2
C256 C 0.4942(18) 1.0635(15) 0.0254(11) 0.088(6) Uani 0.448(10) 1 d D U P B 2
H25U H 0.438928 1.061194 0.050086 0.132 Uiso 0.448(10) 1 calc R U P B 2
H25V H 0.533257 1.021459 0.040148 0.132 Uiso 0.448(10) 1 calc R U P B 2
H25W H 0.473938 1.068504 -0.009558 0.132 Uiso 0.448(10) 1 calc R U P B 2
C207 C 0.5046(8) 0.5620(6) 0.4550(5) 0.064(3) Uani 1 1 d . . . . .
H207 H 0.508125 0.604287 0.424887 0.077 Uiso 1 1 calc R U . . .
C208 C 0.4477(7) 0.5107(7) 0.4571(5) 0.058(3) Uani 1 1 d . . . . .
H208 H 0.411345 0.517257 0.427689 0.069 Uiso 1 1 calc R U . . .
C209 C 0.4439(7) 0.4522(7) 0.5003(5) 0.062(3) Uani 1 1 d . . . . .
H209 H 0.403821 0.418332 0.500578 0.074 Uiso 1 1 calc R U . . .
CB C 0.9862(19) 0.9783(13) -0.0655(13) 0.100(5) Uani 0.5 1 d D U P B -3
HB H 0.976208 0.976675 -0.099138 0.120 Uiso 0.5 1 calc R U P B -3
CA C 0.9811(18) 0.9139(18) -0.0106(10) 0.100(5) Uani 0.5 1 d D U P B -3
HA H 0.971224 0.869243 -0.008455 0.120 Uiso 0.5 1 calc R U P B -3
OA O 0.9924(12) 0.9281(12) 0.0342(8) 0.098(5) Uani 0.5 1 d D U P B -3
OB O 1.0068(12) 1.0374(11) -0.0596(8) 0.092(4) Uani 0.5 1 d D U P B -3
O6 O 0.8854(12) 1.0593(11) 0.0681(7) 0.130(5) Uani 0.638(12) 1 d D U P L 4
C201 C 0.8109(15) 1.0623(17) 0.1065(11) 0.138(6) Uani 0.638(12) 1 d D U P L 4
H2F1 H 0.793862 1.016153 0.132275 0.165 Uiso 0.638(12) 1 calc R U P L 4
H2G1 H 0.754366 1.087527 0.088669 0.165 Uiso 0.638(12) 1 calc R U P L 4
C202 C 0.8581(16) 1.1016(16) 0.1338(10) 0.136(6) Uani 0.638(12) 1 d D U P L 4
H20G H 0.817258 1.141571 0.132695 0.163 Uiso 0.638(12) 1 calc R U P L 4
H20H H 0.865227 1.071617 0.171974 0.163 Uiso 0.638(12) 1 calc R U P L 4
C204 C 0.9542(15) 1.1258(14) 0.1066(11) 0.132(6) Uani 0.638(12) 1 d D U P L 4
H20I H 1.000442 1.121795 0.132948 0.158 Uiso 0.638(12) 1 calc R U P L 4
H20J H 0.950920 1.173277 0.079601 0.158 Uiso 0.638(12) 1 calc R U P L 4
C205 C 0.9755(13) 1.0739(14) 0.0807(10) 0.128(6) Uani 0.638(12) 1 d D U P L 4
H20K H 1.017197 1.093215 0.047586 0.154 Uiso 0.638(12) 1 calc R U P L 4
H20L H 1.006397 1.031809 0.105780 0.154 Uiso 0.638(12) 1 calc R U P L 4
O6B O 1.209(2) 0.9254(13) -0.0671(9) 0.105(8) Uani 0.362(12) 1 d D U P B -3
C301 C 1.261(3) 0.9773(16) -0.1092(12) 0.111(8) Uani 0.362(12) 1 d D U P B -3
H3Q1 H 1.325455 0.979191 -0.099449 0.133 Uiso 0.362(12) 1 calc R U P L -3
H3W1 H 1.228751 1.022876 -0.118536 0.133 Uiso 0.362(12) 1 calc R U P L -3
C302 C 1.261(3) 0.9520(18) -0.1547(11) 0.111(8) Uani 0.362(12) 1 d D U P B -3
H30G H 1.236925 0.989487 -0.186763 0.133 Uiso 0.362(12) 1 calc R U P L -3
H30H H 1.326213 0.939983 -0.164043 0.133 Uiso 0.362(12) 1 calc R U P L -3
C304 C 1.201(3) 0.8904(18) -0.1402(11) 0.109(8) Uani 0.362(12) 1 d D U P B -3
H30I H 1.233731 0.854851 -0.151151 0.131 Uiso 0.362(12) 1 calc R U P L -3
H30J H 1.139576 0.903165 -0.156189 0.131 Uiso 0.362(12) 1 calc R U P L -3
C305 C 1.191(3) 0.8677(14) -0.0796(11) 0.107(8) Uani 0.362(12) 1 d D U P B -3
H30K H 1.127267 0.851813 -0.065722 0.128 Uiso 0.362(12) 1 calc R U P L -3
H30L H 1.237031 0.829634 -0.062664 0.128 Uiso 0.362(12) 1 calc R U P L -3
C210 C 0.528(2) 0.2579(18) 0.1431(13) 0.102(3) Uani 0.618(18) 1 d . U P M 1
H210 H 0.568183 0.295280 0.133356 0.123 Uiso 0.618(18) 1 calc R U P M 1
C211 C 0.437(2) 0.2676(16) 0.1234(11) 0.104(4) Uani 0.618(18) 1 d . U P M 1
H211 H 0.413913 0.312415 0.102966 0.125 Uiso 0.618(18) 1 calc R U P M 1
C212 C 0.382(2) 0.2111(18) 0.1341(13) 0.104(3) Uani 0.618(18) 1 d . U P M 1
H212 H 0.323203 0.215637 0.119133 0.124 Uiso 0.618(18) 1 calc R U P M 1
C213 C 0.420(2) 0.1460(16) 0.1691(11) 0.105(4) Uani 0.618(18) 1 d . U P M 1
H213 H 0.383989 0.106742 0.179092 0.126 Uiso 0.618(18) 1 calc R U P M 1
C214 C 0.504(2) 0.1391(16) 0.1878(11) 0.105(3) Uani 0.618(18) 1 d . U P M 1
H214 H 0.527152 0.094954 0.209762 0.126 Uiso 0.618(18) 1 calc R U P M 1
C215 C 0.557(2) 0.1943(17) 0.1761(12) 0.102(3) Uani 0.618(18) 1 d . U P M 1
H215 H 0.616040 0.188074 0.191368 0.122 Uiso 0.618(18) 1 calc R U P M 1
C310 C 0.555(2) 0.226(2) 0.1641(16) 0.102(3) Uani 0.382(18) 1 d G U P M 2
H310 H 0.612825 0.245622 0.164448 0.123 Uiso 0.382(18) 1 calc R U P M 2
C311 C 0.491(3) 0.2625(14) 0.1266(14) 0.104(4) Uani 0.382(18) 1 d G U P M 2
H311 H 0.504363 0.307082 0.101245 0.125 Uiso 0.382(18) 1 calc R U P M 2
C312 C 0.407(2) 0.234(2) 0.1261(13) 0.105(4) Uani 0.382(18) 1 d G U P M 2
H312 H 0.362927 0.258635 0.100490 0.126 Uiso 0.382(18) 1 calc R U P M 2
C313 C 0.3874(19) 0.168(2) 0.1632(14) 0.105(4) Uani 0.382(18) 1 d G U P M 2
H313 H 0.329949 0.148728 0.162938 0.125 Uiso 0.382(18) 1 calc R U P M 2
C314 C 0.452(3) 0.1319(14) 0.2008(12) 0.104(4) Uani 0.382(18) 1 d G U P M 2
H314 H 0.438409 0.087266 0.226141 0.125 Uiso 0.382(18) 1 calc R U P M 2
C315 C 0.536(2) 0.161(2) 0.2012(13) 0.103(4) Uani 0.382(18) 1 d G U P M 2
H315 H 0.579848 0.135712 0.226897 0.123 Uiso 0.382(18) 1 calc R U P M 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
Yb1 O2 2.320(7) . ?
Yb1 N1 2.360(8) . ?
Yb1 O1 2.366(8) . ?
Yb1 C49 2.628(10) . ?
Yb1 C50 2.633(11) . ?
Yb1 C51 2.796(14) . ?
Yb1 C52 2.811(14) . ?
Yb1 C56 2.828(14) . ?
Yb1 C53 2.858(14) . ?
Yb1 C55 2.874(14) . ?
Yb1 C54 2.889(14) . ?
Yb1 C12 2.926(9) . ?
Yb1B O1 1.920(9) . ?
Yb1B N1 2.335(9) . ?
Yb1B C55B 2.42(2) . ?
Yb1B C49 2.492(11) . ?
Yb1B C54B 2.56(2) . ?
Yb1B C56B 2.76(2) . ?
Yb1B O2 2.860(13) . ?
Yb1B C50 2.941(14) . ?
Yb1B C1 2.993(12) . ?
Yb1B C53B 3.02(2) . ?
Yb1B C51B 3.18(2) . ?
Yb1B Yb2 3.706(5) . ?
Yb2 O1 2.348(7) . ?
Yb2 O3 2.367(6) . ?
Yb2 O2 2.372(7) . ?
Yb2 N2 2.378(7) . ?
Yb2 C49 2.644(10) . ?
Yb2 C50 2.680(11) . ?
Yb2 C69 3.023(9) . ?
Yb2 C57 3.125(9) . ?
Yb2 C74 3.205(10) . ?
Yb3 N3 2.389(11) . ?
Yb3 C143 2.90(4) . ?
Yb3 C120 2.960(10) . ?
Yb3 C144 3.18(3) . ?
Yb3 C119 3.197(10) . ?
Yb3 Yb3 3.7298(13) 2_775 ?
Yb3B OB 1.80(2) . ?
Yb3B CB 2.50(3) . ?
Yb3B O6B 2.54(3) . ?
Yb3B C301 2.82(4) . ?
Yb3B OA 2.98(2) . ?
Yb3B CA 3.05(3) . ?
O1 C49 1.367(13) . ?
O3 C105 1.444(11) . ?
O3 C108 1.448(12) . ?
O2 C50 1.370(14) . ?
N1 C12 1.385(12) . ?
N1 C1 1.389(13) . ?
N2 C68 1.387(12) . ?
N2 C57 1.390(11) . ?
N3 C109 1.380(15) . ?
N3 C120 1.411(12) . ?
C1 C6 1.408(13) . ?
C1 C2 1.421(14) . ?
C2 C3 1.393(15) . ?
C2 C13 1.487(14) . ?
C3 C4 1.401(15) . ?
C3 H3 0.9500 . ?
C4 C5 1.363(14) . ?
C4 C27 1.49(2) . ?
C4 C27B 1.63(3) . ?
C5 C6 1.403(13) . ?
C5 H5 0.9500 . ?
C6 C7 1.440(14) . ?
C7 C8 1.402(13) . ?
C7 C12 1.441(13) . ?
C8 C9 1.389(14) . ?
C8 H8 0.9500 . ?
C9 C10 1.407(13) . ?
C9 C31 1.534(16) . ?
C9 C31B 1.54(4) . ?
C10 C11 1.413(12) . ?
C10 H10 0.9500 . ?
C11 C12 1.384(14) . ?
C11 C35 1.484(12) . ?
C13 C18 1.362(14) . ?
C13 C14 1.406(14) . ?
C14 C15 1.417(14) . ?
C14 H14 0.9500 . ?
C15 C16 1.373(16) . ?
C15 C19 1.493(19) . ?
C15 C19B 1.72(3) . ?
C16 C17 1.37(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.419(19) . ?
C17 C23 1.59(2) . ?
C17 C23B 1.62(3) . ?
C18 H18 0.9500 . ?
C19 C22 1.531(17) . ?
C19 C21 1.542(18) . ?
C19 C20 1.547(19) . ?
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 . ?
C19B C22B 1.532(18) . ?
C19B C21B 1.54(2) . ?
C19B C20B 1.55(2) . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
C23 C25 1.47(3) . ?
C23 C26 1.54(3) . ?
C23 C24 1.61(2) . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C23B C25B 1.48(3) . ?
C23B C26B 1.54(3) . ?
C23B C24B 1.60(2) . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
C25B H25D 0.9800 . ?
C25B H25E 0.9800 . ?
C25B H25F 0.9800 . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
C27 C28 1.519(18) . ?
C27 C30 1.53(2) . ?
C27 C29 1.542(19) . ?
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 . ?
C27B C28B 1.519(19) . ?
C27B C30B 1.54(2) . ?
C27B C29B 1.54(2) . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 0.9800 . ?
C31 C33 1.509(18) . ?
C31 C32 1.537(16) . ?
C31 C34 1.541(17) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C31B C33B 1.51(2) . ?
C31B C32B 1.536(18) . ?
C31B C34B 1.542(19) . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
C33B H33D 0.9800 . ?
C33B H33E 0.9800 . ?
C33B H33F 0.9800 . ?
C34B H34D 0.9800 . ?
C34B H34E 0.9800 . ?
C34B H34F 0.9800 . ?
C35 C40 1.378(13) . ?
C35 C36 1.389(13) . ?
C36 C37 1.408(13) . ?
C36 H36 0.9500 . ?
C37 C38 1.389(14) . ?
C37 C41B 1.49(3) . ?
C37 C41 1.54(2) . ?
C38 C39 1.378(13) . ?
C38 H38 0.9500 . ?
C39 C40 1.417(13) . ?
C39 C45 1.558(13) . ?
C40 H40 0.9500 . ?
C41 C43 1.53(2) . ?
C41 C44 1.566(18) . ?
C41 C42 1.567(19) . ?
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 . ?
C41B C43B 1.53(2) . ?
C41B C44B 1.564(19) . ?
C41B C42B 1.568(19) . ?
C42B H42D 0.9800 . ?
C42B H42E 0.9800 . ?
C42B H42F 0.9800 . ?
C43B H43D 0.9800 . ?
C43B H43E 0.9800 . ?
C43B H43F 0.9800 . ?
C44B H44D 0.9800 . ?
C44B H44E 0.9800 . ?
C44B H44F 0.9800 . ?
C45 C47 1.498(14) . ?
C45 C48 1.533(13) . ?
C45 C46 1.548(14) . ?
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 . ?
C49 C50 1.377(16) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 C52 1.3900 . ?
C51 C56 1.3900 . ?
C51 H51 0.9500 . ?
C52 C53 1.3900 . ?
C52 H52 0.9500 . ?
C53 C54 1.3900 . ?
C53 H53 0.9500 . ?
C54 C55 1.3900 . ?
C54 H54 0.9500 . ?
C55 C56 1.3900 . ?
C55 H55 0.9500 . ?
C56 H56 0.9500 . ?
C51B C52B 1.3900 . ?
C51B C56B 1.3900 . ?
C51B H51B 0.9500 . ?
C52B C53B 1.3900 . ?
C52B H52B 0.9500 . ?
C53B C54B 1.3900 . ?
C53B H53B 0.9500 . ?
C54B C55B 1.3900 . ?
C54B H54B 0.9500 . ?
C55B C56B 1.3900 . ?
C55B H55B 0.9500 . ?
C56B H56B 0.9500 . ?
C57 C58 1.403(13) . ?
C57 C62 1.435(13) . ?
C58 C59 1.417(12) . ?
C58 C69 1.488(13) . ?
C59 C60 1.428(13) . ?
C59 H59 0.9500 . ?
C60 C61 1.362(14) . ?
C60 C83 1.534(16) . ?
C60 C83B 1.55(3) . ?
C61 C62 1.376(13) . ?
C61 H61 0.9500 . ?
C62 C63 1.461(14) . ?
C63 C64 1.406(14) . ?
C63 C68 1.437(13) . ?
C64 C65 1.372(14) . ?
C64 H64 0.9500 . ?
C65 C66 1.433(14) . ?
C65 C87B 1.51(2) . ?
C65 C87 1.54(2) . ?
C66 C67 1.393(14) . ?
C66 H66 0.9500 . ?
C67 C68 1.391(13) . ?
C67 C91 1.496(13) . ?
C69 C74 1.389(13) . ?
C69 C70 1.424(13) . ?
C70 C71 1.367(13) . ?
C70 H70 0.9500 . ?
C71 C72 1.386(13) . ?
C71 C75 1.567(13) . ?
C72 C73 1.371(13) . ?
C72 H72 0.9500 . ?
C73 C74 1.412(13) . ?
C73 C79 1.521(14) . ?
C74 H74 0.9500 . ?
C75 C76 1.519(14) . ?
C75 C77 1.540(13) . ?
C75 C78 1.542(14) . ?
C76 H76A 0.9800 . ?
C76 H76B 0.9800 . ?
C76 H76C 0.9800 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 0.9800 . ?
C78 H78A 0.9800 . ?
C78 H78B 0.9800 . ?
C78 H78C 0.9800 . ?
C79 C80 1.513(14) . ?
C79 C81 1.514(15) . ?
C79 C82 1.540(15) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82A 0.9800 . ?
C82 H82B 0.9800 . ?
C82 H82C 0.9800 . ?
C83 C84 1.49(2) . ?
C83 C86 1.544(19) . ?
C83 C85 1.56(2) . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 H85A 0.9800 . ?
C85 H85B 0.9800 . ?
C85 H85C 0.9800 . ?
C86 H86A 0.9800 . ?
C86 H86B 0.9800 . ?
C86 H86C 0.9800 . ?
C83B C84B 1.49(2) . ?
C83B C86B 1.54(2) . ?
C83B C85B 1.56(2) . ?
C84B H84D 0.9800 . ?
C84B H84E 0.9800 . ?
C84B H84F 0.9800 . ?
C85B H85D 0.9800 . ?
C85B H85E 0.9800 . ?
C85B H85F 0.9800 . ?
C86B H86D 0.9800 . ?
C86B H86E 0.9800 . ?
C86B H86F 0.9800 . ?
C87 C89 1.51(2) . ?
C87 C88 1.52(2) . ?
C87 C90 1.57(2) . ?
C88 H88A 0.9800 . ?
C88 H88B 0.9800 . ?
C88 H88C 0.9800 . ?
C89 H89A 0.9800 . ?
C89 H89B 0.9800 . ?
C89 H89C 0.9800 . ?
C90 H90A 0.9800 . ?
C90 H90B 0.9800 . ?
C90 H90C 0.9800 . ?
C87B C89B 1.51(2) . ?
C87B C88B 1.52(2) . ?
C87B C90B 1.56(2) . ?
C88B H88D 0.9800 . ?
C88B H88E 0.9800 . ?
C88B H88F 0.9800 . ?
C89B H89D 0.9800 . ?
C89B H89E 0.9800 . ?
C89B H89F 0.9800 . ?
C90B H90D 0.9800 . ?
C90B H90E 0.9800 . ?
C90B H90F 0.9800 . ?
C91 C96 1.395(13) . ?
C91 C92 1.401(13) . ?
C92 C93 1.397(13) . ?
C92 H92 0.9500 . ?
C93 C94 1.412(14) . ?
C93 C97 1.523(14) . ?
C94 C95 1.382(14) . ?
C94 H94 0.9500 . ?
C95 C96 1.389(13) . ?
C95 C101 1.544(15) . ?
C96 H96 0.9500 . ?
C97 C99 1.523(15) . ?
C97 C100 1.526(15) . ?
C97 C98 1.537(16) . ?
C98 H98A 0.9800 . ?
C98 H98B 0.9800 . ?
C98 H98C 0.9800 . ?
C99 H99A 0.9800 . ?
C99 H99B 0.9800 . ?
C99 H99C 0.9800 . ?
C100 H10A 0.9800 . ?
C100 H10B 0.9800 . ?
C100 H10C 0.9800 . ?
C101 C104 1.515(16) . ?
C101 C103 1.524(16) . ?
C101 C102 1.550(18) . ?
C102 H10D 0.9800 . ?
C102 H10E 0.9800 . ?
C102 H10F 0.9800 . ?
C103 H10G 0.9800 . ?
C103 H10H 0.9800 . ?
C103 H10I 0.9800 . ?
C104 H10J 0.9800 . ?
C104 H10K 0.9800 . ?
C104 H10L 0.9800 . ?
C105 C106 1.492(14) . ?
C105 H10M 0.9900 . ?
C105 H10N 0.9900 . ?
C106 C107 1.549(16) . ?
C106 H10O 0.9900 . ?
C106 H10P 0.9900 . ?
C107 C108 1.519(14) . ?
C107 H10Q 0.9900 . ?
C107 H10R 0.9900 . ?
C108 H10S 0.9900 . ?
C108 H10T 0.9900 . ?
C109 C114 1.405(15) . ?
C109 C110 1.434(15) . ?
C110 C111 1.371(15) . ?
C110 C121 1.498(15) . ?
C111 C112 1.412(14) . ?
C111 H111 0.9500 . ?
C112 C113 1.382(14) . ?
C112 C135 1.509(16) . ?
C113 C114 1.423(15) . ?
C113 H113 0.9500 . ?
C114 C115 1.418(15) . ?
C115 C120 1.409(14) . ?
C115 C116 1.418(14) . ?
C116 C117 1.392(14) . ?
C116 H116 0.9500 . ?
C117 C118 1.413(14) . ?
C117 C139 1.533(14) . ?
C118 C119 1.365(14) . ?
C118 H118 0.9500 . ?
C119 C120 1.398(15) . ?
C119 C243 1.528(17) . ?
C119 C143 1.557(16) . ?
C121 C126 1.385(16) . ?
C121 C122 1.412(16) . ?
C122 C123 1.421(16) . ?
C122 H122 0.9500 . ?
C123 C124 1.436(18) . ?
C123 C127 1.47(2) . ?
C123 C227 1.61(3) . ?
C124 C125 1.388(17) . ?
C124 H124 0.9500 . ?
C125 C126 1.406(15) . ?
C125 C131 1.43(7) . ?
C125 C231 1.61(8) . ?
C126 H126 0.9500 . ?
C127 C129 1.53(3) . ?
C127 C128 1.54(2) . ?
C127 C130 1.57(3) . ?
C128 H12A 0.9800 . ?
C128 H12B 0.9800 . ?
C128 H12C 0.9800 . ?
C129 H12D 0.9800 . ?
C129 H12E 0.9800 . ?
C129 H12F 0.9800 . ?
C130 H13A 0.9800 . ?
C130 H13B 0.9800 . ?
C130 H13C 0.9800 . ?
C227 C229 1.53(3) . ?
C227 C228 1.54(2) . ?
C227 C230 1.57(3) . ?
C228 H22G 0.9800 . ?
C228 H22H 0.9800 . ?
C228 H22I 0.9800 . ?
C229 H22J 0.9800 . ?
C229 H22K 0.9800 . ?
C229 H22L 0.9800 . ?
C230 H23A 0.9800 . ?
C230 H23B 0.9800 . ?
C230 H23C 0.9800 . ?
C131 C133 1.47(10) . ?
C131 C132 1.48(10) . ?
C131 C134 1.65(9) . ?
C132 H13D 0.9800 . ?
C132 H13E 0.9800 . ?
C132 H13F 0.9800 . ?
C133 H13G 0.9800 . ?
C133 H13H 0.9800 . ?
C133 H13I 0.9800 . ?
C134 H13J 0.9800 . ?
C134 H13K 0.9800 . ?
C134 H13L 0.9800 . ?
C231 C234 1.40(9) . ?
C231 C232 1.54(11) . ?
C231 C233 1.66(11) . ?
C232 H23D 0.9800 . ?
C232 H23E 0.9800 . ?
C232 H23F 0.9800 . ?
C233 H23G 0.9800 . ?
C233 H23H 0.9800 . ?
C233 H23I 0.9800 . ?
C234 H23J 0.9800 . ?
C234 H2RK 0.9800 . ?
C234 H2SK 0.9800 . ?
C135 C138 1.537(16) . ?
C135 C136 1.540(15) . ?
C135 C137 1.564(17) . ?
C136 H13M 0.9800 . ?
C136 H13N 0.9800 . ?
C136 H13O 0.9800 . ?
C137 H13P 0.9800 . ?
C137 H13Q 0.9800 . ?
C137 H13R 0.9800 . ?
C138 H13S 0.9800 . ?
C138 H13T 0.9800 . ?
C138 H13U 0.9800 . ?
C139 C142 1.507(16) . ?
C139 C140 1.527(17) . ?
C139 C141 1.544(17) . ?
C140 H14A 0.9800 . ?
C140 H14B 0.9800 . ?
C140 H14C 0.9800 . ?
C141 H14D 0.9800 . ?
C141 H14E 0.9800 . ?
C141 H14F 0.9800 . ?
C142 H14G 0.9800 . ?
C142 H14H 0.9800 . ?
C142 H14I 0.9800 . ?
C143 C144 1.3900 . ?
C143 C148 1.3900 . ?
C144 C145 1.3900 . ?
C144 H144 0.9500 . ?
C145 C146 1.3900 . ?
C145 C149 1.527(17) . ?
C146 C147 1.3900 . ?
C146 H146 0.9500 . ?
C147 C148 1.3900 . ?
C147 C153 1.533(19) . ?
C148 H148 0.9500 . ?
C149 C152 1.45(2) . ?
C149 C151 1.51(2) . ?
C149 C150 1.60(2) . ?
C150 H15A 0.9800 . ?
C150 H15B 0.9800 . ?
C150 H15C 0.9800 . ?
C151 H15D 0.9800 . ?
C151 H15E 0.9800 . ?
C151 H15F 0.9800 . ?
C152 H15G 0.9800 . ?
C152 H15H 0.9800 . ?
C152 H1XH 0.9800 . ?
C153 C154 1.51(3) . ?
C153 C156 1.51(3) . ?
C153 C155 1.56(2) . ?
C154 H15I 0.9800 . ?
C154 H15J 0.9800 . ?
C154 H15K 0.9800 . ?
C155 H15L 0.9800 . ?
C155 H15M 0.9800 . ?
C155 H15N 0.9800 . ?
C156 H15O 0.9800 . ?
C156 H15P 0.9800 . ?
C156 H15Q 0.9800 . ?
C243 C244 1.3900 . ?
C243 C248 1.3900 . ?
C244 C245 1.3900 . ?
C244 H244 0.9500 . ?
C245 C246 1.3900 . ?
C245 C249 1.525(17) . ?
C246 C247 1.3900 . ?
C246 H246 0.9500 . ?
C247 C248 1.3900 . ?
C247 C253 1.534(19) . ?
C248 H248 0.9500 . ?
C249 C252 1.45(2) . ?
C249 C251 1.51(2) . ?
C249 C250 1.60(2) . ?
C250 H25G 0.9800 . ?
C250 H25H 0.9800 . ?
C250 H25I 0.9800 . ?
C251 H25J 0.9800 . ?
C251 H25K 0.9800 . ?
C251 H25L 0.9800 . ?
C252 HR5M 0.9800 . ?
C252 HE5N 0.9800 . ?
C252 HW5N 0.9800 . ?
C253 C254 1.51(3) . ?
C253 C256 1.52(3) . ?
C253 C255 1.56(3) . ?
C254 H25O 0.9800 . ?
C254 H25P 0.9800 . ?
C254 H25Q 0.9800 . ?
C255 H25R 0.9800 . ?
C255 H25S 0.9800 . ?
C255 H25T 0.9800 . ?
C256 H25U 0.9800 . ?
C256 H25V 0.9800 . ?
C256 H25W 0.9800 . ?
C207 C208 1.388(16) . ?
C207 C209 1.393(16) 2_666 ?
C207 H207 0.9500 . ?
C208 C209 1.334(15) . ?
C208 H208 0.9500 . ?
C209 H209 0.9500 . ?
CB OB 1.384(10) . ?
CB CA 1.58(4) . ?
CB HB 0.9500 . ?
CA OA 1.385(10) . ?
CA HA 0.9500 . ?
O6 C201 1.438(10) . ?
O6 C205 1.445(10) . ?
C201 C202 1.533(10) . ?
C201 H2F1 0.9900 . ?
C201 H2G1 0.9900 . ?
C202 C204 1.525(10) . ?
C202 H20G 0.9900 . ?
C202 H20H 0.9900 . ?
C204 C205 1.528(10) . ?
C204 H20I 0.9900 . ?
C204 H20J 0.9900 . ?
C205 H20K 0.9900 . ?
C205 H20L 0.9900 . ?
O6B C301 1.432(13) . ?
O6B C305 1.440(13) . ?
C301 C302 1.527(14) . ?
C301 H3Q1 0.9900 . ?
C301 H3W1 0.9900 . ?
C302 C304 1.516(14) . ?
C302 H30G 0.9900 . ?
C302 H30H 0.9900 . ?
C304 C305 1.517(14) . ?
C304 H30I 0.9900 . ?
C304 H30J 0.9900 . ?
C305 H30K 0.9900 . ?
C305 H30L 0.9900 . ?
C210 C215 1.36(4) . ?
C210 C211 1.42(3) . ?
C210 H210 0.9500 . ?
C211 C212 1.41(4) . ?
C211 H211 0.9500 . ?
C212 C213 1.44(4) . ?
C212 H212 0.9500 . ?
C213 C214 1.31(3) . ?
C213 H213 0.9500 . ?
C214 C215 1.36(4) . ?
C214 H214 0.9500 . ?
C215 H215 0.9500 . ?
C310 C311 1.3900 . ?
C310 C315 1.3900 . ?
C310 H310 0.9500 . ?
C311 C312 1.3900 . ?
C311 H311 0.9500 . ?
C312 C313 1.3900 . ?
C312 H312 0.9500 . ?
C313 C314 1.3900 . ?
C313 H313 0.9500 . ?
C314 C315 1.3900 . ?
C314 H314 0.9500 . ?
C315 H315 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O2 Yb1 N1 119.5(2) . . ?
O2 Yb1 O1 70.0(3) . . ?
N1 Yb1 O1 99.4(3) . . ?
O2 Yb1 C49 56.0(3) . . ?
N1 Yb1 C49 83.9(3) . . ?
O1 Yb1 C49 31.2(3) . . ?
O2 Yb1 C50 31.3(3) . . ?
N1 Yb1 C50 92.0(3) . . ?
O1 Yb1 C50 56.6(3) . . ?
C49 Yb1 C50 30.3(3) . . ?
O2 Yb1 C51 94.6(4) . . ?
N1 Yb1 C51 138.7(6) . . ?
O1 Yb1 C51 114.7(6) . . ?
C49 Yb1 C51 137.0(6) . . ?
C50 Yb1 C51 125.6(5) . . ?
O2 Yb1 C52 120.4(6) . . ?
N1 Yb1 C52 110.2(6) . . ?
O1 Yb1 C52 132.2(3) . . ?
C49 Yb1 C52 162.3(4) . . ?
C50 Yb1 C52 151.4(7) . . ?
C51 Yb1 C52 28.71(14) . . ?
O2 Yb1 C56 88.6(3) . . ?
N1 Yb1 C56 151.7(3) . . ?
O1 Yb1 C56 86.3(5) . . ?
C49 Yb1 C56 112.2(5) . . ?
C50 Yb1 C56 113.8(3) . . ?
C51 Yb1 C56 28.62(13) . . ?
C52 Yb1 C56 50.55(19) . . ?
O2 Yb1 C53 144.6(4) . . ?
N1 Yb1 C53 94.6(3) . . ?
O1 Yb1 C53 116.1(6) . . ?
C49 Yb1 C53 144.8(7) . . ?
C50 Yb1 C53 171.0(4) . . ?
C51 Yb1 C53 50.39(19) . . ?
C52 Yb1 C53 28.37(14) . . ?
C56 Yb1 C53 58.54(19) . . ?
O2 Yb1 C55 107.0(5) . . ?
N1 Yb1 C55 127.5(6) . . ?
O1 Yb1 C55 73.7(3) . . ?
C49 Yb1 C55 104.6(3) . . ?
C50 Yb1 C55 121.3(4) . . ?
C51 Yb1 C55 50.23(19) . . ?
C52 Yb1 C55 58.53(19) . . ?
C56 Yb1 C55 28.20(13) . . ?
C53 Yb1 C55 49.67(19) . . ?
O2 Yb1 C54 134.9(5) . . ?
N1 Yb1 C54 102.4(4) . . ?
O1 Yb1 C54 88.2(5) . . ?
C49 Yb1 C54 118.0(6) . . ?
C50 Yb1 C54 144.0(6) . . ?
C51 Yb1 C54 58.52(19) . . ?
C52 Yb1 C54 49.94(19) . . ?
C56 Yb1 C54 49.80(19) . . ?
C53 Yb1 C54 27.99(13) . . ?
C55 Yb1 C54 27.91(13) . . ?
O2 Yb1 C12 95.2(2) . . ?
N1 Yb1 C12 27.8(3) . . ?
O1 Yb1 C12 105.0(3) . . ?
C49 Yb1 C12 78.6(3) . . ?
C50 Yb1 C12 73.6(3) . . ?
C51 Yb1 C12 140.1(6) . . ?
C52 Yb1 C12 118.9(4) . . ?
C56 Yb1 C12 168.7(5) . . ?
C53 Yb1 C12 114.8(3) . . ?
C55 Yb1 C12 155.3(6) . . ?
C54 Yb1 C12 129.1(5) . . ?
O1 Yb1B N1 115.5(4) . . ?
O1 Yb1B C55B 100.2(9) . . ?
N1 Yb1B C55B 134.5(11) . . ?
O1 Yb1B C49 33.0(3) . . ?
N1 Yb1B C49 87.5(3) . . ?
C55B Yb1B C49 133.0(10) . . ?
O1 Yb1B C54B 131.7(11) . . ?
N1 Yb1B C54B 104.7(7) . . ?
C55B Yb1B C54B 32.2(3) . . ?
C49 Yb1B C54B 164.7(11) . . ?
O1 Yb1B C56B 89.1(4) . . ?
N1 Yb1B C56B 155.4(4) . . ?
C55B Yb1B C56B 30.2(3) . . ?
C49 Yb1B C56B 116.0(5) . . ?
C54B Yb1B C56B 53.6(4) . . ?
O1 Yb1B O2 64.9(4) . . ?
N1 Yb1B O2 101.6(4) . . ?
C55B Yb1B O2 119.3(10) . . ?
C49 Yb1B O2 51.2(4) . . ?
C54B Yb1B O2 132.3(6) . . ?
C56B Yb1B O2 89.1(9) . . ?
O1 Yb1B C50 53.9(4) . . ?
N1 Yb1B C50 85.1(4) . . ?
C55B Yb1B C50 140.3(11) . . ?
C49 Yb1B C50 27.8(4) . . ?
C54B Yb1B C50 159.5(7) . . ?
C56B Yb1B C50 112.1(8) . . ?
O2 Yb1B C50 27.3(3) . . ?
O1 Yb1B C1 94.5(4) . . ?
N1 Yb1B C1 26.8(3) . . ?
C55B Yb1B C1 131.6(10) . . ?
C49 Yb1B C1 74.5(3) . . ?
C54B Yb1B C1 112.6(5) . . ?
C56B Yb1B C1 161.6(10) . . ?
O2 Yb1B C1 108.8(3) . . ?
C50 Yb1B C1 84.3(3) . . ?
O1 Yb1B C53B 146.4(5) . . ?
N1 Yb1B C53B 98.1(4) . . ?
C55B Yb1B C53B 51.2(4) . . ?
C49 Yb1B C53B 161.5(10) . . ?
C54B Yb1B C53B 27.3(2) . . ?
C56B Yb1B C53B 57.3(3) . . ?
O2 Yb1B C53B 110.3(9) . . ?
C50 Yb1B C53B 134.7(10) . . ?
C1 Yb1B C53B 117.3(5) . . ?
O1 Yb1B C51B 103.8(7) . . ?
N1 Yb1B C51B 135.9(9) . . ?
C55B Yb1B C51B 48.6(4) . . ?
C49 Yb1B C51B 120.1(6) . . ?
C54B Yb1B C51B 56.6(3) . . ?
C56B Yb1B C51B 25.8(2) . . ?
O2 Yb1B C51B 76.8(4) . . ?
C50 Yb1B C51B 103.8(5) . . ?
C1 Yb1B C51B 161.4(8) . . ?
C53B Yb1B C51B 45.6(3) . . ?
O1 Yb1B Yb2 33.2(3) . . ?
N1 Yb1B Yb2 130.0(3) . . ?
C55B Yb1B Yb2 95.4(11) . . ?
C49 Yb1B Yb2 45.5(2) . . ?
C54B Yb1B Yb2 124.8(6) . . ?
C56B Yb1B Yb2 71.3(5) . . ?
O2 Yb1B Yb2 39.81(16) . . ?
C50 Yb1B Yb2 45.8(2) . . ?
C1 Yb1B Yb2 119.8(2) . . ?
C53B Yb1B Yb2 121.8(6) . . ?
C51B Yb1B Yb2 76.2(5) . . ?
O1 Yb2 O3 122.5(2) . . ?
O1 Yb2 O2 69.4(3) . . ?
O3 Yb2 O2 105.1(2) . . ?
O1 Yb2 N2 126.6(2) . . ?
O3 Yb2 N2 109.2(2) . . ?
O2 Yb2 N2 110.9(3) . . ?
O1 Yb2 C49 31.1(3) . . ?
O3 Yb2 C49 97.0(3) . . ?
O2 Yb2 C49 55.2(3) . . ?
N2 Yb2 C49 153.3(3) . . ?
O1 Yb2 C50 56.1(3) . . ?
O3 Yb2 C50 89.5(3) . . ?
O2 Yb2 C50 30.7(3) . . ?
N2 Yb2 C50 141.5(3) . . ?
C49 Yb2 C50 30.0(3) . . ?
O1 Yb2 C69 90.7(3) . . ?
O3 Yb2 C69 98.8(2) . . ?
O2 Yb2 C69 154.6(3) . . ?
N2 Yb2 C69 68.0(3) . . ?
C49 Yb2 C69 113.9(4) . . ?
C50 Yb2 C69 143.8(4) . . ?
O1 Yb2 C57 106.0(2) . . ?
O3 Yb2 C57 122.7(2) . . ?
O2 Yb2 C57 120.2(2) . . ?
N2 Yb2 C57 24.8(2) . . ?
C49 Yb2 C57 136.7(3) . . ?
C50 Yb2 C57 146.2(3) . . ?
C69 Yb2 C57 48.9(3) . . ?
O1 Yb2 C74 68.5(3) . . ?
O3 Yb2 C74 99.6(2) . . ?
O2 Yb2 C74 137.8(3) . . ?
N2 Yb2 C74 92.0(3) . . ?
C49 Yb2 C74 88.5(4) . . ?
C50 Yb2 C74 118.4(4) . . ?
C69 Yb2 C74 25.6(2) . . ?
C57 Yb2 C74 69.9(3) . . ?
O1 Yb2 Yb1 38.65(19) . . ?
O3 Yb2 Yb1 134.98(16) . . ?
O2 Yb2 Yb1 37.64(18) . . ?
N2 Yb2 Yb1 108.75(18) . . ?
C49 Yb2 Yb1 45.4(2) . . ?
C50 Yb2 Yb1 45.5(2) . . ?
C69 Yb2 Yb1 117.32(18) . . ?
C57 Yb2 Yb1 101.74(17) . . ?
C74 Yb2 Yb1 102.33(18) . . ?
O1 Yb2 Yb1B 26.6(3) . . ?
O3 Yb2 Yb1B 138.47(18) . . ?
O2 Yb2 Yb1B 50.5(3) . . ?
N2 Yb2 Yb1B 111.05(19) . . ?
C49 Yb2 Yb1B 42.2(2) . . ?
C50 Yb2 Yb1B 51.9(3) . . ?
C69 Yb2 Yb1B 105.1(3) . . ?
C57 Yb2 Yb1B 98.45(19) . . ?
C74 Yb2 Yb1B 88.7(3) . . ?
N3 Yb3 C143 69.6(4) . . ?
N3 Yb3 C120 28.1(3) . . ?
C143 Yb3 C120 51.6(3) . . ?
N3 Yb3 C144 94.8(4) . . ?
C143 Yb3 C144 25.9(3) . . ?
C120 Yb3 C144 72.9(4) . . ?
N3 Yb3 C119 51.4(3) . . ?
C143 Yb3 C119 29.1(3) . . ?
C120 Yb3 C119 25.9(3) . . ?
C144 Yb3 C119 47.2(4) . . ?
N3 Yb3 Yb3 120.0(2) . 2_775 ?
C143 Yb3 Yb3 130.9(3) . 2_775 ?
C120 Yb3 Yb3 112.4(2) . 2_775 ?
C144 Yb3 Yb3 112.9(2) . 2_775 ?
C119 Yb3 Yb3 115.4(2) . 2_775 ?
OB Yb3B CB 32.8(6) . . ?
OB Yb3B O6B 113.9(11) . . ?
CB Yb3B O6B 82.2(9) . . ?
OB Yb3B C301 121.1(12) . . ?
CB Yb3B C301 97.5(10) . . ?
O6B Yb3B C301 30.4(5) . . ?
OB Yb3B OA 63.0(8) . . ?
CB Yb3B OA 53.3(8) . . ?
O6B Yb3B OA 91.6(7) . . ?
C301 Yb3B OA 121.7(8) . . ?
OB Yb3B CA 54.2(9) . . ?
CB Yb3B CA 31.1(8) . . ?
O6B Yb3B CA 75.9(8) . . ?
C301 Yb3B CA 102.6(8) . . ?
OA Yb3B CA 26.5(3) . . ?
C49 O1 Yb1B 97.2(6) . . ?
C49 O1 Yb2 86.5(6) . . ?
Yb1B O1 Yb2 120.2(5) . . ?
C49 O1 Yb1 85.0(6) . . ?
Yb2 O1 Yb1 103.0(3) . . ?
C105 O3 C108 107.1(7) . . ?
C105 O3 Yb2 118.9(5) . . ?
C108 O3 Yb2 130.2(6) . . ?
C50 O2 Yb1 87.1(6) . . ?
C50 O2 Yb2 87.2(6) . . ?
Yb1 O2 Yb2 103.7(3) . . ?
C50 O2 Yb1B 79.6(7) . . ?
Yb2 O2 Yb1B 89.7(3) . . ?
C12 N1 C1 103.7(8) . . ?
C12 N1 Yb1B 117.7(6) . . ?
C1 N1 Yb1B 104.0(6) . . ?
C12 N1 Yb1 99.5(5) . . ?
C1 N1 Yb1 122.0(6) . . ?
C68 N2 C57 104.4(8) . . ?
C68 N2 Yb2 129.9(6) . . ?
C57 N2 Yb2 109.2(6) . . ?
C109 N3 C120 102.5(9) . . ?
C109 N3 Yb3 127.9(8) . . ?
C120 N3 Yb3 99.1(7) . . ?
N1 C1 C6 113.6(9) . . ?
N1 C1 C2 127.7(9) . . ?
C6 C1 C2 118.6(10) . . ?
N1 C1 Yb1B 49.2(5) . . ?
C6 C1 Yb1B 128.4(7) . . ?
C2 C1 Yb1B 93.3(7) . . ?
C3 C2 C1 117.5(10) . . ?
C3 C2 C13 118.0(10) . . ?
C1 C2 C13 124.3(10) . . ?
C2 C3 C4 124.2(10) . . ?
C2 C3 H3 117.9 . . ?
C4 C3 H3 117.9 . . ?
C5 C4 C3 117.2(10) . . ?
C5 C4 C27 125.0(12) . . ?
C3 C4 C27 117.8(12) . . ?
C5 C4 C27B 113.0(13) . . ?
C3 C4 C27B 129.8(14) . . ?
C4 C5 C6 121.5(10) . . ?
C4 C5 H5 119.3 . . ?
C6 C5 H5 119.3 . . ?
C5 C6 C1 120.9(10) . . ?
C5 C6 C7 133.7(9) . . ?
C1 C6 C7 105.4(9) . . ?
C8 C7 C6 134.8(9) . . ?
C8 C7 C12 120.3(10) . . ?
C6 C7 C12 104.8(8) . . ?
C9 C8 C7 121.0(9) . . ?
C9 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C8 C9 C10 117.2(9) . . ?
C8 C9 C31 121.5(9) . . ?
C10 C9 C31 121.2(10) . . ?
C8 C9 C31B 121.3(15) . . ?
C10 C9 C31B 121.0(16) . . ?
C9 C10 C11 124.0(9) . . ?
C9 C10 H10 118.0 . . ?
C11 C10 H10 118.0 . . ?
C12 C11 C10 117.8(8) . . ?
C12 C11 C35 123.0(8) . . ?
C10 C11 C35 119.0(9) . . ?
C11 C12 N1 127.9(9) . . ?
C11 C12 C7 119.6(9) . . ?
N1 C12 C7 112.4(9) . . ?
C11 C12 Yb1 89.2(6) . . ?
N1 C12 Yb1 52.7(4) . . ?
C7 C12 Yb1 130.1(6) . . ?
C18 C13 C14 119.6(10) . . ?
C18 C13 C2 122.6(10) . . ?
C14 C13 C2 117.6(8) . . ?
C13 C14 C15 119.4(9) . . ?
C13 C14 H14 120.3 . . ?
C15 C14 H14 120.3 . . ?
C16 C15 C14 119.3(12) . . ?
C16 C15 C19 118.9(12) . . ?
C14 C15 C19 121.7(10) . . ?
C16 C15 C19B 120.7(13) . . ?
C14 C15 C19B 119.9(11) . . ?
C17 C16 C15 121.6(12) . . ?
C17 C16 H16 119.2 . . ?
C15 C16 H16 119.2 . . ?
C16 C17 C18 119.1(11) . . ?
C16 C17 C23 109.7(16) . . ?
C18 C17 C23 130.4(15) . . ?
C16 C17 C23B 137.8(14) . . ?
C18 C17 C23B 102.2(14) . . ?
C13 C18 C17 120.8(12) . . ?
C13 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
C15 C19 C22 107.0(12) . . ?
C15 C19 C21 113.7(11) . . ?
C22 C19 C21 111.8(13) . . ?
C15 C19 C20 109.7(13) . . ?
C22 C19 C20 106.9(13) . . ?
C21 C19 C20 107.5(13) . . ?
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 . . ?
C22B C19B C21B 111.6(17) . . ?
C22B C19B C20B 106.8(16) . . ?
C21B C19B C20B 106.4(17) . . ?
C22B C19B C15 113(2) . . ?
C21B C19B C15 109(2) . . ?
C20B C19B C15 109(2) . . ?
C19B C20B H20D 109.5 . . ?
C19B C20B H20E 109.5 . . ?
H20D C20B H20E 109.5 . . ?
C19B C20B H20F 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C19B C21B H21D 109.5 . . ?
C19B C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
C19B C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C19B C22B H22D 109.5 . . ?
C19B C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
C19B C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
C25 C23 C26 110.3(19) . . ?
C25 C23 C17 108.8(18) . . ?
C26 C23 C17 117.6(18) . . ?
C25 C23 C24 107.9(18) . . ?
C26 C23 C24 107(2) . . ?
C17 C23 C24 105.3(17) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25B C23B C26B 112(2) . . ?
C25B C23B C24B 107.7(18) . . ?
C26B C23B C24B 107(2) . . ?
C25B C23B C17 126(2) . . ?
C26B C23B C17 103.8(19) . . ?
C24B C23B C17 98.8(18) . . ?
C23B C24B H24D 109.5 . . ?
C23B C24B H24E 109.5 . . ?
H24D C24B H24E 109.5 . . ?
C23B C24B H24F 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C23B C25B H25D 109.5 . . ?
C23B C25B H25E 109.5 . . ?
H25D C25B H25E 109.5 . . ?
C23B C25B H25F 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
C23B C26B H26D 109.5 . . ?
C23B C26B H26E 109.5 . . ?
H26D C26B H26E 109.5 . . ?
C23B C26B H26F 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C4 C27 C28 108.8(15) . . ?
C4 C27 C30 105.2(14) . . ?
C28 C27 C30 109.7(15) . . ?
C4 C27 C29 116.6(15) . . ?
C28 C27 C29 109.8(13) . . ?
C30 C27 C29 106.5(14) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C28B C27B C30B 109.6(18) . . ?
C28B C27B C29B 110.0(16) . . ?
C30B C27B C29B 106.1(17) . . ?
C28B C27B C4 114(2) . . ?
C30B C27B C4 113(2) . . ?
C29B C27B C4 104(2) . . ?
C27B C28B H28D 109.5 . . ?
C27B C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
C27B C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C27B C29B H29D 109.5 . . ?
C27B C29B H29E 109.5 . . ?
H29D C29B H29E 109.5 . . ?
C27B C29B H29F 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
C27B C30B H30D 109.5 . . ?
C27B C30B H30E 109.5 . . ?
H30D C30B H30E 109.5 . . ?
C27B C30B H30F 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
C33 C31 C9 108.8(10) . . ?
C33 C31 C32 108.8(11) . . ?
C9 C31 C32 111.7(11) . . ?
C33 C31 C34 109.6(11) . . ?
C9 C31 C34 109.8(10) . . ?
C32 C31 C34 108.0(11) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C33B C31B C9 110(3) . . ?
C33B C31B C32B 109.1(17) . . ?
C9 C31B C32B 109(3) . . ?
C33B C31B C34B 109.3(18) . . ?
C9 C31B C34B 112(3) . . ?
C32B C31B C34B 107.3(17) . . ?
C31B C32B H32D 109.5 . . ?
C31B C32B H32E 109.5 . . ?
H32D C32B H32E 109.5 . . ?
C31B C32B H32F 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
C31B C33B H33D 109.5 . . ?
C31B C33B H33E 109.5 . . ?
H33D C33B H33E 109.5 . . ?
C31B C33B H33F 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
C31B C34B H34D 109.5 . . ?
C31B C34B H34E 109.5 . . ?
H34D C34B H34E 109.5 . . ?
C31B C34B H34F 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
C40 C35 C36 118.2(9) . . ?
C40 C35 C11 119.2(9) . . ?
C36 C35 C11 122.4(9) . . ?
C40 C35 Yb1 108.7(6) . . ?
C36 C35 Yb1 88.0(6) . . ?
C11 C35 Yb1 78.6(5) . . ?
C35 C36 C37 123.1(9) . . ?
C35 C36 H36 118.4 . . ?
C37 C36 H36 118.4 . . ?
C38 C37 C36 115.5(9) . . ?
C38 C37 C41B 125.9(12) . . ?
C36 C37 C41B 118.3(12) . . ?
C38 C37 C41 118.8(11) . . ?
C36 C37 C41 125.7(11) . . ?
C39 C38 C37 124.5(9) . . ?
C39 C38 H38 117.8 . . ?
C37 C38 H38 117.8 . . ?
C38 C39 C40 117.0(9) . . ?
C38 C39 C45 121.5(8) . . ?
C40 C39 C45 121.4(9) . . ?
C35 C40 C39 121.6(9) . . ?
C35 C40 H40 119.2 . . ?
C39 C40 H40 119.2 . . ?
C43 C41 C37 108.5(15) . . ?
C43 C41 C44 108.5(15) . . ?
C37 C41 C44 110.3(13) . . ?
C43 C41 C42 109.7(14) . . ?
C37 C41 C42 112.5(15) . . ?
C44 C41 C42 107.4(13) . . ?
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 . . ?
C37 C41B C43B 110.2(19) . . ?
C37 C41B C44B 109.2(19) . . ?
C43B C41B C44B 108.9(17) . . ?
C37 C41B C42B 111(2) . . ?
C43B C41B C42B 110.0(16) . . ?
C44B C41B C42B 107.7(15) . . ?
C41B C42B H42D 109.5 . . ?
C41B C42B H42E 109.5 . . ?
H42D C42B H42E 109.5 . . ?
C41B C42B H42F 109.5 . . ?
H42D C42B H42F 109.5 . . ?
H42E C42B H42F 109.5 . . ?
C41B C43B H43D 109.5 . . ?
C41B C43B H43E 109.5 . . ?
H43D C43B H43E 109.5 . . ?
C41B C43B H43F 109.5 . . ?
H43D C43B H43F 109.5 . . ?
H43E C43B H43F 109.5 . . ?
C41B C44B H44D 109.5 . . ?
C41B C44B H44E 109.5 . . ?
H44D C44B H44E 109.5 . . ?
C41B C44B H44F 109.5 . . ?
H44D C44B H44F 109.5 . . ?
H44E C44B H44F 109.5 . . ?
C47 C45 C48 110.1(8) . . ?
C47 C45 C46 108.7(8) . . ?
C48 C45 C46 108.2(8) . . ?
C47 C45 C39 113.4(8) . . ?
C48 C45 C39 108.7(8) . . ?
C46 C45 C39 107.6(8) . . ?
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 . . ?
O1 C49 C50 120.5(10) . . ?
O1 C49 Yb1B 49.8(5) . . ?
C50 C49 Yb1B 94.6(8) . . ?
O1 C49 Yb1 63.7(5) . . ?
C50 C49 Yb1 75.0(7) . . ?
O1 C49 Yb2 62.4(5) . . ?
C50 C49 Yb2 76.5(7) . . ?
Yb1B C49 Yb2 92.3(4) . . ?
Yb1 C49 Yb2 88.8(3) . . ?
O1 C49 H49 119.7 . . ?
C50 C49 H49 119.7 . . ?
Yb1 C49 H49 134.9 . . ?
Yb2 C49 H49 134.6 . . ?
O2 C50 C49 116.7(10) . . ?
O2 C50 Yb1 61.6(5) . . ?
C49 C50 Yb1 74.6(6) . . ?
O2 C50 Yb2 62.1(5) . . ?
C49 C50 Yb2 73.6(6) . . ?
Yb1 C50 Yb2 88.0(3) . . ?
O2 C50 Yb1B 73.1(6) . . ?
C49 C50 Yb1B 57.6(6) . . ?
Yb2 C50 Yb1B 82.3(3) . . ?
O2 C50 H50 121.6 . . ?
C49 C50 H50 121.6 . . ?
Yb1 C50 H50 134.8 . . ?
Yb2 C50 H50 135.6 . . ?
C52 C51 C56 120.0 . . ?
C52 C51 Yb1 76.3(5) . . ?
C56 C51 Yb1 77.0(5) . . ?
C52 C51 H51 120.0 . . ?
C56 C51 H51 120.0 . . ?
Yb1 C51 H51 117.6 . . ?
C51 C52 C53 120.0 . . ?
C51 C52 Yb1 75.0(5) . . ?
C53 C52 Yb1 77.7(5) . . ?
C51 C52 H52 120.0 . . ?
C53 C52 H52 120.0 . . ?
Yb1 C52 H52 118.1 . . ?
C54 C53 C52 120.0 . . ?
C54 C53 Yb1 77.3(5) . . ?
C52 C53 Yb1 73.9(5) . . ?
C54 C53 H53 120.0 . . ?
C52 C53 H53 120.0 . . ?
Yb1 C53 H53 119.8 . . ?
C55 C54 C53 120.0 . . ?
C55 C54 Yb1 75.4(5) . . ?
C53 C54 Yb1 74.8(5) . . ?
C55 C54 H54 120.0 . . ?
C53 C54 H54 120.0 . . ?
Yb1 C54 H54 120.9 . . ?
C54 C55 C56 120.0 . . ?
C54 C55 Yb1 76.6(5) . . ?
C56 C55 Yb1 74.0(5) . . ?
C54 C55 H55 120.0 . . ?
C56 C55 H55 120.0 . . ?
Yb1 C55 H55 120.4 . . ?
C55 C56 C51 120.0 . . ?
C55 C56 Yb1 77.8(5) . . ?
C51 C56 Yb1 74.4(5) . . ?
C55 C56 H56 120.0 . . ?
C51 C56 H56 120.0 . . ?
Yb1 C56 H56 118.7 . . ?
C52B C51B C56B 120.0 . . ?
C52B C51B Yb1B 82.3(7) . . ?
C56B C51B Yb1B 59.8(7) . . ?
C52B C51B H51B 120.0 . . ?
C56B C51B H51B 120.0 . . ?
Yb1B C51B H51B 129.6 . . ?
C51B C52B C53B 120.0 . . ?
C51B C52B H52B 120.0 . . ?
C53B C52B H52B 120.0 . . ?
C54B C53B C52B 120.0 . . ?
C54B C53B Yb1B 57.9(7) . . ?
C52B C53B Yb1B 89.0(8) . . ?
C54B C53B H53B 120.0 . . ?
C52B C53B H53B 120.0 . . ?
Yb1B C53B H53B 123.3 . . ?
C53B C54B C55B 120.0 . . ?
C53B C54B Yb1B 94.7(8) . . ?
C55B C54B Yb1B 68.0(9) . . ?
C53B C54B H54B 120.0 . . ?
C55B C54B H54B 120.0 . . ?
Yb1B C54B H54B 107.0 . . ?
C54B C55B C56B 120.0 . . ?
C54B C55B Yb1B 79.8(9) . . ?
C56B C55B Yb1B 88.7(9) . . ?
C54B C55B H55B 120.0 . . ?
C56B C55B H55B 120.0 . . ?
Yb1B C55B H55B 101.5 . . ?
C55B C56B C51B 120.0 . . ?
C55B C56B Yb1B 61.1(8) . . ?
C51B C56B Yb1B 94.4(8) . . ?
C55B C56B H56B 120.0 . . ?
C51B C56B H56B 120.0 . . ?
Yb1B C56B H56B 114.0 . . ?
N2 C57 C58 126.9(9) . . ?
N2 C57 C62 113.3(9) . . ?
C58 C57 C62 119.7(9) . . ?
N2 C57 Yb2 45.9(4) . . ?
C58 C57 Yb2 87.1(5) . . ?
C62 C57 Yb2 141.4(7) . . ?
C57 C58 C59 116.4(9) . . ?
C57 C58 C69 123.5(8) . . ?
C59 C58 C69 120.0(9) . . ?
C58 C59 C60 123.3(10) . . ?
C58 C59 H59 118.3 . . ?
C60 C59 H59 118.3 . . ?
C61 C60 C59 118.0(9) . . ?
C61 C60 C83 124.7(10) . . ?
C59 C60 C83 117.3(11) . . ?
C61 C60 C83B 119.4(13) . . ?
C59 C60 C83B 122.6(14) . . ?
C60 C61 C62 121.2(9) . . ?
C60 C61 H61 119.4 . . ?
C62 C61 H61 119.4 . . ?
C61 C62 C57 121.3(10) . . ?
C61 C62 C63 134.4(9) . . ?
C57 C62 C63 104.3(8) . . ?
C64 C63 C68 122.0(10) . . ?
C64 C63 C62 132.7(9) . . ?
C68 C63 C62 105.3(8) . . ?
C65 C64 C63 120.0(9) . . ?
C65 C64 H64 120.0 . . ?
C63 C64 H64 120.0 . . ?
C64 C65 C66 117.8(10) . . ?
C64 C65 C87B 116.4(11) . . ?
C66 C65 C87B 125.7(12) . . ?
C64 C65 C87 125.4(11) . . ?
C66 C65 C87 116.7(11) . . ?
C67 C66 C65 123.0(10) . . ?
C67 C66 H66 118.5 . . ?
C65 C66 H66 118.5 . . ?
C68 C67 C66 119.3(9) . . ?
C68 C67 C91 123.5(9) . . ?
C66 C67 C91 117.2(9) . . ?
N2 C68 C67 129.5(8) . . ?
N2 C68 C63 112.6(9) . . ?
C67 C68 C63 117.8(9) . . ?
C74 C69 C70 118.9(9) . . ?
C74 C69 C58 123.1(8) . . ?
C70 C69 C58 117.8(8) . . ?
C74 C69 Yb2 84.6(6) . . ?
C70 C69 Yb2 100.8(6) . . ?
C58 C69 Yb2 89.6(6) . . ?
C71 C70 C69 120.2(9) . . ?
C71 C70 H70 119.9 . . ?
C69 C70 H70 119.9 . . ?
C70 C71 C72 118.4(9) . . ?
C70 C71 C75 120.9(9) . . ?
C72 C71 C75 120.6(9) . . ?
C73 C72 C71 124.8(10) . . ?
C73 C72 H72 117.6 . . ?
C71 C72 H72 117.6 . . ?
C72 C73 C74 115.9(9) . . ?
C72 C73 C79 121.2(9) . . ?
C74 C73 C79 122.8(9) . . ?
C69 C74 C73 121.8(9) . . ?
C69 C74 Yb2 69.9(5) . . ?
C73 C74 Yb2 108.0(6) . . ?
C69 C74 H74 119.1 . . ?
C73 C74 H74 119.1 . . ?
Yb2 C74 H74 92.1 . . ?
C76 C75 C77 108.3(8) . . ?
C76 C75 C78 110.2(8) . . ?
C77 C75 C78 109.0(9) . . ?
C76 C75 C71 111.2(8) . . ?
C77 C75 C71 112.2(8) . . ?
C78 C75 C71 105.9(8) . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C75 C77 H77A 109.5 . . ?
C75 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C75 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?
C75 C78 H78A 109.5 . . ?
C75 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C75 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C80 C79 C81 109.6(10) . . ?
C80 C79 C73 109.8(8) . . ?
C81 C79 C73 108.5(9) . . ?
C80 C79 C82 106.5(9) . . ?
C81 C79 C82 110.0(9) . . ?
C73 C79 C82 112.3(9) . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
H80A C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C79 C81 H81A 109.5 . . ?
C79 C81 H81B 109.5 . . ?
H81A C81 H81B 109.5 . . ?
C79 C81 H81C 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C79 C82 H82A 109.5 . . ?
C79 C82 H82B 109.5 . . ?
H82A C82 H82B 109.5 . . ?
C79 C82 H82C 109.5 . . ?
H82A C82 H82C 109.5 . . ?
H82B C82 H82C 109.5 . . ?
C84 C83 C60 111.6(12) . . ?
C84 C83 C86 105.6(12) . . ?
C60 C83 C86 111.3(12) . . ?
C84 C83 C85 110.6(13) . . ?
C60 C83 C85 110.7(11) . . ?
C86 C83 C85 106.8(12) . . ?
C83 C84 H84A 109.5 . . ?
C83 C84 H84B 109.5 . . ?
H84A C84 H84B 109.5 . . ?
C83 C84 H84C 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C83 C85 H85A 109.5 . . ?
C83 C85 H85B 109.5 . . ?
H85A C85 H85B 109.5 . . ?
C83 C85 H85C 109.5 . . ?
H85A C85 H85C 109.5 . . ?
H85B C85 H85C 109.5 . . ?
C83 C86 H86A 109.5 . . ?
C83 C86 H86B 109.5 . . ?
H86A C86 H86B 109.5 . . ?
C83 C86 H86C 109.5 . . ?
H86A C86 H86C 109.5 . . ?
H86B C86 H86C 109.5 . . ?
C84B C83B C86B 106.0(17) . . ?
C84B C83B C60 115(2) . . ?
C86B C83B C60 107(2) . . ?
C84B C83B C85B 110.9(17) . . ?
C86B C83B C85B 106.9(16) . . ?
C60 C83B C85B 111(2) . . ?
C83B C84B H84D 109.5 . . ?
C83B C84B H84E 109.5 . . ?
H84D C84B H84E 109.5 . . ?
C83B C84B H84F 109.5 . . ?
H84D C84B H84F 109.5 . . ?
H84E C84B H84F 109.5 . . ?
C83B C85B H85D 109.5 . . ?
C83B C85B H85E 109.5 . . ?
H85D C85B H85E 109.5 . . ?
C83B C85B H85F 109.5 . . ?
H85D C85B H85F 109.5 . . ?
H85E C85B H85F 109.5 . . ?
C83B C86B H86D 109.5 . . ?
C83B C86B H86E 109.5 . . ?
H86D C86B H86E 109.5 . . ?
C83B C86B H86F 109.5 . . ?
H86D C86B H86F 109.5 . . ?
H86E C86B H86F 109.5 . . ?
C89 C87 C88 110.1(15) . . ?
C89 C87 C65 105.3(15) . . ?
C88 C87 C65 109.7(15) . . ?
C89 C87 C90 107.6(16) . . ?
C88 C87 C90 107.2(15) . . ?
C65 C87 C90 116.8(15) . . ?
C87 C88 H88A 109.5 . . ?
C87 C88 H88B 109.5 . . ?
H88A C88 H88B 109.5 . . ?
C87 C88 H88C 109.5 . . ?
H88A C88 H88C 109.5 . . ?
H88B C88 H88C 109.5 . . ?
C87 C89 H89A 109.5 . . ?
C87 C89 H89B 109.5 . . ?
H89A C89 H89B 109.5 . . ?
C87 C89 H89C 109.5 . . ?
H89A C89 H89C 109.5 . . ?
H89B C89 H89C 109.5 . . ?
C87 C90 H90A 109.5 . . ?
C87 C90 H90B 109.5 . . ?
H90A C90 H90B 109.5 . . ?
C87 C90 H90C 109.5 . . ?
H90A C90 H90C 109.5 . . ?
H90B C90 H90C 109.5 . . ?
C89B C87B C65 106.3(15) . . ?
C89B C87B C88B 109.7(15) . . ?
C65 C87B C88B 115.5(15) . . ?
C89B C87B C90B 108.5(16) . . ?
C65 C87B C90B 109.1(15) . . ?
C88B C87B C90B 107.5(15) . . ?
C87B C88B H88D 109.5 . . ?
C87B C88B H88E 109.5 . . ?
H88D C88B H88E 109.5 . . ?
C87B C88B H88F 109.5 . . ?
H88D C88B H88F 109.5 . . ?
H88E C88B H88F 109.5 . . ?
C87B C89B H89D 109.5 . . ?
C87B C89B H89E 109.5 . . ?
H89D C89B H89E 109.5 . . ?
C87B C89B H89F 109.5 . . ?
H89D C89B H89F 109.5 . . ?
H89E C89B H89F 109.5 . . ?
C87B C90B H90D 109.5 . . ?
C87B C90B H90E 109.5 . . ?
H90D C90B H90E 109.5 . . ?
C87B C90B H90F 109.5 . . ?
H90D C90B H90F 109.5 . . ?
H90E C90B H90F 109.5 . . ?
C96 C91 C92 118.7(9) . . ?
C96 C91 C67 116.0(8) . . ?
C92 C91 C67 125.2(8) . . ?
C93 C92 C91 121.6(9) . . ?
C93 C92 H92 119.2 . . ?
C91 C92 H92 119.2 . . ?
C92 C93 C94 116.7(9) . . ?
C92 C93 C97 122.2(9) . . ?
C94 C93 C97 121.1(9) . . ?
C95 C94 C93 123.4(9) . . ?
C95 C94 H94 118.3 . . ?
C93 C94 H94 118.3 . . ?
C94 C95 C96 117.7(9) . . ?
C94 C95 C101 123.6(9) . . ?
C96 C95 C101 118.7(9) . . ?
C95 C96 C91 121.8(9) . . ?
C95 C96 H96 119.1 . . ?
C91 C96 H96 119.1 . . ?
C99 C97 C93 111.8(10) . . ?
C99 C97 C100 108.8(9) . . ?
C93 C97 C100 109.1(9) . . ?
C99 C97 C98 108.7(9) . . ?
C93 C97 C98 110.3(9) . . ?
C100 C97 C98 108.1(10) . . ?
C97 C98 H98A 109.5 . . ?
C97 C98 H98B 109.5 . . ?
H98A C98 H98B 109.5 . . ?
C97 C98 H98C 109.5 . . ?
H98A C98 H98C 109.5 . . ?
H98B C98 H98C 109.5 . . ?
C97 C99 H99A 109.5 . . ?
C97 C99 H99B 109.5 . . ?
H99A C99 H99B 109.5 . . ?
C97 C99 H99C 109.5 . . ?
H99A C99 H99C 109.5 . . ?
H99B C99 H99C 109.5 . . ?
C97 C100 H10A 109.5 . . ?
C97 C100 H10B 109.5 . . ?
H10A C100 H10B 109.5 . . ?
C97 C100 H10C 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
C104 C101 C103 107.7(10) . . ?
C104 C101 C95 110.9(9) . . ?
C103 C101 C95 112.9(10) . . ?
C104 C101 C102 107.3(11) . . ?
C103 C101 C102 109.5(11) . . ?
C95 C101 C102 108.4(10) . . ?
C101 C102 H10D 109.5 . . ?
C101 C102 H10E 109.5 . . ?
H10D C102 H10E 109.5 . . ?
C101 C102 H10F 109.5 . . ?
H10D C102 H10F 109.5 . . ?
H10E C102 H10F 109.5 . . ?
C101 C103 H10G 109.5 . . ?
C101 C103 H10H 109.5 . . ?
H10G C103 H10H 109.5 . . ?
C101 C103 H10I 109.5 . . ?
H10G C103 H10I 109.5 . . ?
H10H C103 H10I 109.5 . . ?
C101 C104 H10J 109.5 . . ?
C101 C104 H10K 109.5 . . ?
H10J C104 H10K 109.5 . . ?
C101 C104 H10L 109.5 . . ?
H10J C104 H10L 109.5 . . ?
H10K C104 H10L 109.5 . . ?
O3 C105 C106 106.2(8) . . ?
O3 C105 H10M 110.5 . . ?
C106 C105 H10M 110.5 . . ?
O3 C105 H10N 110.5 . . ?
C106 C105 H10N 110.5 . . ?
H10M C105 H10N 108.7 . . ?
C105 C106 C107 106.9(9) . . ?
C105 C106 H10O 110.4 . . ?
C107 C106 H10O 110.4 . . ?
C105 C106 H10P 110.4 . . ?
C107 C106 H10P 110.4 . . ?
H10O C106 H10P 108.6 . . ?
C108 C107 C106 103.1(9) . . ?
C108 C107 H10Q 111.2 . . ?
C106 C107 H10Q 111.2 . . ?
C108 C107 H10R 111.2 . . ?
C106 C107 H10R 111.2 . . ?
H10Q C107 H10R 109.1 . . ?
O3 C108 C107 107.5(8) . . ?
O3 C108 H10S 110.2 . . ?
C107 C108 H10S 110.2 . . ?
O3 C108 H10T 110.2 . . ?
C107 C108 H10T 110.2 . . ?
H10S C108 H10T 108.5 . . ?
N3 C109 C114 113.4(10) . . ?
N3 C109 C110 126.3(10) . . ?
C114 C109 C110 120.3(11) . . ?
C111 C110 C109 116.7(10) . . ?
C111 C110 C121 120.1(10) . . ?
C109 C110 C121 123.2(11) . . ?
C110 C111 C112 125.3(10) . . ?
C110 C111 H111 117.4 . . ?
C112 C111 H111 117.4 . . ?
C113 C112 C111 116.9(11) . . ?
C113 C112 C135 120.3(10) . . ?
C111 C112 C135 122.8(10) . . ?
C112 C113 C114 121.3(10) . . ?
C112 C113 H113 119.4 . . ?
C114 C113 H113 119.4 . . ?
C109 C114 C115 106.2(10) . . ?
C109 C114 C113 119.5(11) . . ?
C115 C114 C113 134.3(10) . . ?
C120 C115 C114 105.1(9) . . ?
C120 C115 C116 120.3(11) . . ?
C114 C115 C116 134.5(10) . . ?
C117 C116 C115 120.9(10) . . ?
C117 C116 H116 119.6 . . ?
C115 C116 H116 119.6 . . ?
C116 C117 C118 116.5(9) . . ?
C116 C117 C139 120.0(9) . . ?
C118 C117 C139 123.3(10) . . ?
C119 C118 C117 123.7(11) . . ?
C119 C118 H118 118.1 . . ?
C117 C118 H118 118.1 . . ?
C118 C119 C120 119.8(10) . . ?
C118 C119 C243 123.6(18) . . ?
C120 C119 C243 116.4(17) . . ?
C118 C119 C143 120.9(15) . . ?
C120 C119 C143 119.3(14) . . ?
C118 C119 Yb3 142.6(8) . . ?
C120 C119 Yb3 67.5(6) . . ?
C143 C119 Yb3 64.8(14) . . ?
C119 C120 C115 118.6(9) . . ?
C119 C120 N3 128.4(9) . . ?
C115 C120 N3 112.8(10) . . ?
C119 C120 Yb3 86.6(6) . . ?
C115 C120 Yb3 134.5(8) . . ?
N3 C120 Yb3 52.8(6) . . ?
C126 C121 C122 120.9(11) . . ?
C126 C121 C110 119.4(11) . . ?
C122 C121 C110 119.5(11) . . ?
C121 C122 C123 119.1(12) . . ?
C121 C122 H122 120.4 . . ?
C123 C122 H122 120.4 . . ?
C122 C123 C124 117.6(12) . . ?
C122 C123 C127 126.9(14) . . ?
C124 C123 C127 115.5(13) . . ?
C122 C123 C227 112.6(15) . . ?
C124 C123 C227 129.8(15) . . ?
C125 C124 C123 122.9(12) . . ?
C125 C124 H124 118.6 . . ?
C123 C124 H124 118.6 . . ?
C124 C125 C126 117.5(12) . . ?
C124 C125 C131 120(4) . . ?
C126 C125 C131 122(4) . . ?
C124 C125 C231 122(4) . . ?
C126 C125 C231 120(4) . . ?
C121 C126 C125 121.8(11) . . ?
C121 C126 H126 119.1 . . ?
C125 C126 H126 119.1 . . ?
C123 C127 C129 114.1(17) . . ?
C123 C127 C128 109.9(15) . . ?
C129 C127 C128 106.9(17) . . ?
C123 C127 C130 110.5(16) . . ?
C129 C127 C130 109.2(16) . . ?
C128 C127 C130 105.8(17) . . ?
C127 C128 H12A 109.5 . . ?
C127 C128 H12B 109.5 . . ?
H12A C128 H12B 109.5 . . ?
C127 C128 H12C 109.5 . . ?
H12A C128 H12C 109.5 . . ?
H12B C128 H12C 109.5 . . ?
C127 C129 H12D 109.5 . . ?
C127 C129 H12E 109.5 . . ?
H12D C129 H12E 109.5 . . ?
C127 C129 H12F 109.5 . . ?
H12D C129 H12F 109.5 . . ?
H12E C129 H12F 109.5 . . ?
C127 C130 H13A 109.5 . . ?
C127 C130 H13B 109.5 . . ?
H13A C130 H13B 109.5 . . ?
C127 C130 H13C 109.5 . . ?
H13A C130 H13C 109.5 . . ?
H13B C130 H13C 109.5 . . ?
C229 C227 C228 107(2) . . ?
C229 C227 C230 109.6(19) . . ?
C228 C227 C230 105(2) . . ?
C229 C227 C123 111(2) . . ?
C228 C227 C123 114(2) . . ?
C230 C227 C123 111(2) . . ?
C227 C228 H22G 109.5 . . ?
C227 C228 H22H 109.5 . . ?
H22G C228 H22H 109.5 . . ?
C227 C228 H22I 109.5 . . ?
H22G C228 H22I 109.5 . . ?
H22H C228 H22I 109.5 . . ?
C227 C229 H22J 109.5 . . ?
C227 C229 H22K 109.5 . . ?
H22J C229 H22K 109.5 . . ?
C227 C229 H22L 109.5 . . ?
H22J C229 H22L 109.5 . . ?
H22K C229 H22L 109.5 . . ?
C227 C230 H23A 109.5 . . ?
C227 C230 H23B 109.5 . . ?
H23A C230 H23B 109.5 . . ?
C227 C230 H23C 109.5 . . ?
H23A C230 H23C 109.5 . . ?
H23B C230 H23C 109.5 . . ?
C125 C131 C133 109(7) . . ?
C125 C131 C132 119(5) . . ?
C133 C131 C132 117(5) . . ?
C125 C131 C134 111(5) . . ?
C133 C131 C134 105(4) . . ?
C132 C131 C134 95(6) . . ?
C131 C132 H13D 109.5 . . ?
C131 C132 H13E 109.5 . . ?
H13D C132 H13E 109.5 . . ?
C131 C132 H13F 109.5 . . ?
H13D C132 H13F 109.5 . . ?
H13E C132 H13F 109.5 . . ?
C131 C133 H13G 109.5 . . ?
C131 C133 H13H 109.5 . . ?
H13G C133 H13H 109.5 . . ?
C131 C133 H13I 109.5 . . ?
H13G C133 H13I 109.5 . . ?
H13H C133 H13I 109.5 . . ?
C131 C134 H13J 109.5 . . ?
C131 C134 H13K 109.5 . . ?
H13J C134 H13K 109.5 . . ?
C131 C134 H13L 109.5 . . ?
H13J C134 H13L 109.5 . . ?
H13K C134 H13L 109.5 . . ?
C234 C231 C232 124(8) . . ?
C234 C231 C125 114(6) . . ?
C232 C231 C125 110(5) . . ?
C234 C231 C233 105(6) . . ?
C232 C231 C233 95(5) . . ?
C125 C231 C233 104(6) . . ?
C231 C232 H23D 109.5 . . ?
C231 C232 H23E 109.5 . . ?
H23D C232 H23E 109.5 . . ?
C231 C232 H23F 109.5 . . ?
H23D C232 H23F 109.5 . . ?
H23E C232 H23F 109.5 . . ?
C231 C233 H23G 109.5 . . ?
C231 C233 H23H 109.5 . . ?
H23G C233 H23H 109.5 . . ?
C231 C233 H23I 109.5 . . ?
H23G C233 H23I 109.5 . . ?
H23H C233 H23I 109.5 . . ?
C231 C234 H23J 109.5 . . ?
C231 C234 H2RK 109.5 . . ?
H23J C234 H2RK 109.5 . . ?
C231 C234 H2SK 109.5 . . ?
H23J C234 H2SK 109.5 . . ?
H2RK C234 H2SK 109.5 . . ?
C112 C135 C138 109.0(10) . . ?
C112 C135 C136 113.0(9) . . ?
C138 C135 C136 107.6(11) . . ?
C112 C135 C137 110.0(10) . . ?
C138 C135 C137 108.4(10) . . ?
C136 C135 C137 108.7(11) . . ?
C135 C136 H13M 109.5 . . ?
C135 C136 H13N 109.5 . . ?
H13M C136 H13N 109.5 . . ?
C135 C136 H13O 109.5 . . ?
H13M C136 H13O 109.5 . . ?
H13N C136 H13O 109.5 . . ?
C135 C137 H13P 109.5 . . ?
C135 C137 H13Q 109.5 . . ?
H13P C137 H13Q 109.5 . . ?
C135 C137 H13R 109.5 . . ?
H13P C137 H13R 109.5 . . ?
H13Q C137 H13R 109.5 . . ?
C135 C138 H13S 109.5 . . ?
C135 C138 H13T 109.5 . . ?
H13S C138 H13T 109.5 . . ?
C135 C138 H13U 109.5 . . ?
H13S C138 H13U 109.5 . . ?
H13T C138 H13U 109.5 . . ?
C142 C139 C140 110.2(11) . . ?
C142 C139 C117 110.7(10) . . ?
C140 C139 C117 110.0(9) . . ?
C142 C139 C141 108.5(11) . . ?
C140 C139 C141 108.0(11) . . ?
C117 C139 C141 109.5(10) . . ?
C139 C140 H14A 109.5 . . ?
C139 C140 H14B 109.5 . . ?
H14A C140 H14B 109.5 . . ?
C139 C140 H14C 109.5 . . ?
H14A C140 H14C 109.5 . . ?
H14B C140 H14C 109.5 . . ?
C139 C141 H14D 109.5 . . ?
C139 C141 H14E 109.5 . . ?
H14D C141 H14E 109.5 . . ?
C139 C141 H14F 109.5 . . ?
H14D C141 H14F 109.5 . . ?
H14E C141 H14F 109.5 . . ?
C139 C142 H14G 109.5 . . ?
C139 C142 H14H 109.5 . . ?
H14G C142 H14H 109.5 . . ?
C139 C142 H14I 109.5 . . ?
H14G C142 H14I 109.5 . . ?
H14H C142 H14I 109.5 . . ?
C144 C143 C148 120.0 . . ?
C144 C143 C119 120.0(10) . . ?
C148 C143 C119 119.6(10) . . ?
C144 C143 Yb3 88.2(8) . . ?
C148 C143 Yb3 101.9(9) . . ?
C119 C143 Yb3 86.1(13) . . ?
C143 C144 C145 120.0 . . ?
C143 C144 Yb3 65.9(8) . . ?
C145 C144 Yb3 112.2(11) . . ?
C143 C144 H144 120.0 . . ?
C145 C144 H144 120.0 . . ?
Yb3 C144 H144 91.8 . . ?
C146 C145 C144 120.0 . . ?
C146 C145 C149 117.8(10) . . ?
C144 C145 C149 121.9(10) . . ?
C147 C146 C145 120.0 . . ?
C147 C146 H146 120.0 . . ?
C145 C146 H146 120.0 . . ?
C146 C147 C148 120.0 . . ?
C146 C147 C153 119.2(11) . . ?
C148 C147 C153 120.5(11) . . ?
C147 C148 C143 120.0 . . ?
C147 C148 H148 120.0 . . ?
C143 C148 H148 120.0 . . ?
C152 C149 C151 110.8(18) . . ?
C152 C149 C145 117.2(16) . . ?
C151 C149 C145 109.8(13) . . ?
C152 C149 C150 104.6(15) . . ?
C151 C149 C150 106.2(17) . . ?
C145 C149 C150 107.4(13) . . ?
C149 C150 H15A 109.5 . . ?
C149 C150 H15B 109.5 . . ?
H15A C150 H15B 109.5 . . ?
C149 C150 H15C 109.5 . . ?
H15A C150 H15C 109.5 . . ?
H15B C150 H15C 109.5 . . ?
C149 C151 H15D 109.5 . . ?
C149 C151 H15E 109.5 . . ?
H15D C151 H15E 109.5 . . ?
C149 C151 H15F 109.5 . . ?
H15D C151 H15F 109.5 . . ?
H15E C151 H15F 109.5 . . ?
C149 C152 H15G 109.5 . . ?
C149 C152 H15H 109.5 . . ?
H15G C152 H15H 109.5 . . ?
C149 C152 H1XH 109.5 . . ?
H15G C152 H1XH 109.5 . . ?
H15H C152 H1XH 109.5 . . ?
C154 C153 C156 103.6(17) . . ?
C154 C153 C147 109.3(19) . . ?
C156 C153 C147 114.0(15) . . ?
C154 C153 C155 111.0(17) . . ?
C156 C153 C155 108(2) . . ?
C147 C153 C155 111.0(15) . . ?
C153 C154 H15I 109.5 . . ?
C153 C154 H15J 109.5 . . ?
H15I C154 H15J 109.5 . . ?
C153 C154 H15K 109.5 . . ?
H15I C154 H15K 109.5 . . ?
H15J C154 H15K 109.5 . . ?
C153 C155 H15L 109.5 . . ?
C153 C155 H15M 109.5 . . ?
H15L C155 H15M 109.5 . . ?
C153 C155 H15N 109.5 . . ?
H15L C155 H15N 109.5 . . ?
H15M C155 H15N 109.5 . . ?
C153 C156 H15O 109.5 . . ?
C153 C156 H15P 109.5 . . ?
H15O C156 H15P 109.5 . . ?
C153 C156 H15Q 109.5 . . ?
H15O C156 H15Q 109.5 . . ?
H15P C156 H15Q 109.5 . . ?
C244 C243 C248 120.0 . . ?
C244 C243 C119 120.1(11) . . ?
C248 C243 C119 119.8(11) . . ?
C245 C244 C243 120.0 . . ?
C245 C244 H244 120.0 . . ?
C243 C244 H244 120.0 . . ?
C244 C245 C246 120.0 . . ?
C244 C245 C249 121.3(10) . . ?
C246 C245 C249 118.7(10) . . ?
C247 C246 C245 120.0 . . ?
C247 C246 H246 120.0 . . ?
C245 C246 H246 120.0 . . ?
C248 C247 C246 120.0 . . ?
C248 C247 C253 119.6(11) . . ?
C246 C247 C253 120.4(11) . . ?
C247 C248 C243 120.0 . . ?
C247 C248 H248 120.0 . . ?
C243 C248 H248 120.0 . . ?
C252 C249 C251 110.8(19) . . ?
C252 C249 C245 117.3(17) . . ?
C251 C249 C245 110.3(15) . . ?
C252 C249 C250 104.7(16) . . ?
C251 C249 C250 104.7(18) . . ?
C245 C249 C250 108.2(14) . . ?
C249 C250 H25G 109.5 . . ?
C249 C250 H25H 109.5 . . ?
H25G C250 H25H 109.5 . . ?
C249 C250 H25I 109.5 . . ?
H25G C250 H25I 109.5 . . ?
H25H C250 H25I 109.5 . . ?
C249 C251 H25J 109.5 . . ?
C249 C251 H25K 109.5 . . ?
H25J C251 H25K 109.5 . . ?
C249 C251 H25L 109.5 . . ?
H25J C251 H25L 109.5 . . ?
H25K C251 H25L 109.5 . . ?
C249 C252 HR5M 109.5 . . ?
C249 C252 HE5N 109.5 . . ?
HR5M C252 HE5N 109.5 . . ?
C249 C252 HW5N 109.5 . . ?
HR5M C252 HW5N 109.5 . . ?
HE5N C252 HW5N 109.5 . . ?
C254 C253 C256 103.3(18) . . ?
C254 C253 C247 110(2) . . ?
C256 C253 C247 113.9(16) . . ?
C254 C253 C255 110.5(18) . . ?
C256 C253 C255 106(2) . . ?
C247 C253 C255 112.1(16) . . ?
C253 C254 H25O 109.5 . . ?
C253 C254 H25P 109.5 . . ?
H25O C254 H25P 109.5 . . ?
C253 C254 H25Q 109.5 . . ?
H25O C254 H25Q 109.5 . . ?
H25P C254 H25Q 109.5 . . ?
C253 C255 H25R 109.5 . . ?
C253 C255 H25S 109.5 . . ?
H25R C255 H25S 109.5 . . ?
C253 C255 H25T 109.5 . . ?
H25R C255 H25T 109.5 . . ?
H25S C255 H25T 109.5 . . ?
C253 C256 H25U 109.5 . . ?
C253 C256 H25V 109.5 . . ?
H25U C256 H25V 109.5 . . ?
C253 C256 H25W 109.5 . . ?
H25U C256 H25W 109.5 . . ?
H25V C256 H25W 109.5 . . ?
C208 C207 C209 116.0(11) . 2_666 ?
C208 C207 H207 122.0 . . ?
C209 C207 H207 122.0 2_666 . ?
C209 C208 C207 120.3(11) . . ?
C209 C208 H208 119.8 . . ?
C207 C208 H208 119.8 . . ?
C208 C209 C207 123.7(11) . 2_666 ?
C208 C209 H209 118.2 . . ?
C207 C209 H209 118.2 2_666 . ?
OB CB CA 113(2) . . ?
OB CB Yb3B 45.0(11) . . ?
CA CB Yb3B 94.3(16) . . ?
OB CB HB 123.5 . . ?
CA CB HB 123.5 . . ?
Yb3B CB HB 125.0 . . ?
OA CA CB 114(3) . . ?
OA CA Yb3B 73.9(15) . . ?
CB CA Yb3B 54.6(13) . . ?
OA CA HA 122.9 . . ?
CB CA HA 122.9 . . ?
Yb3B CA HA 142.2 . . ?
CA OA Yb3B 79.6(16) . . ?
CB OB Yb3B 102.2(17) . . ?
C201 O6 C205 112.5(14) . . ?
O6 C201 C202 100.4(15) . . ?
O6 C201 H2F1 111.7 . . ?
C202 C201 H2F1 111.7 . . ?
O6 C201 H2G1 111.7 . . ?
C202 C201 H2G1 111.7 . . ?
H2F1 C201 H2G1 109.5 . . ?
C204 C202 C201 111.9(17) . . ?
C204 C202 H20G 109.2 . . ?
C201 C202 H20G 109.2 . . ?
C204 C202 H20H 109.2 . . ?
C201 C202 H20H 109.2 . . ?
H20G C202 H20H 107.9 . . ?
C202 C204 C205 98.4(16) . . ?
C202 C204 H20I 112.1 . . ?
C205 C204 H20I 112.1 . . ?
C202 C204 H20J 112.1 . . ?
C205 C204 H20J 112.1 . . ?
H20I C204 H20J 109.7 . . ?
O6 C205 C204 105.4(15) . . ?
O6 C205 H20K 110.7 . . ?
C204 C205 H20K 110.7 . . ?
O6 C205 H20L 110.7 . . ?
C204 C205 H20L 110.7 . . ?
H20K C205 H20L 108.8 . . ?
C301 O6B C305 114.0(16) . . ?
C301 O6B Yb3B 85.9(18) . . ?
C305 O6B Yb3B 143(3) . . ?
O6B C301 C302 100.8(16) . . ?
O6B C301 Yb3B 63.7(15) . . ?
C302 C301 Yb3B 138(3) . . ?
O6B C301 H3Q1 111.6 . . ?
C302 C301 H3Q1 111.6 . . ?
Yb3B C301 H3Q1 110.2 . . ?
O6B C301 H3W1 111.6 . . ?
C302 C301 H3W1 111.6 . . ?
Yb3B C301 H3W1 51.8 . . ?
H3Q1 C301 H3W1 109.4 . . ?
C304 C302 C301 112.9(18) . . ?
C304 C302 H30G 109.0 . . ?
C301 C302 H30G 109.0 . . ?
C304 C302 H30H 109.0 . . ?
C301 C302 H30H 109.0 . . ?
H30G C302 H30H 107.8 . . ?
C302 C304 C305 99.8(18) . . ?
C302 C304 H30I 111.8 . . ?
C305 C304 H30I 111.8 . . ?
C302 C304 H30J 111.8 . . ?
C305 C304 H30J 111.8 . . ?
H30I C304 H30J 109.5 . . ?
O6B C305 C304 107.8(17) . . ?
O6B C305 H30K 110.2 . . ?
C304 C305 H30K 110.2 . . ?
O6B C305 H30L 110.2 . . ?
C304 C305 H30L 110.2 . . ?
H30K C305 H30L 108.5 . . ?
C215 C210 C211 119(3) . . ?
C215 C210 H210 120.6 . . ?
C211 C210 H210 120.6 . . ?
C212 C211 C210 120(3) . . ?
C212 C211 H211 119.9 . . ?
C210 C211 H211 119.9 . . ?
C211 C212 C213 116(3) . . ?
C211 C212 H212 122.1 . . ?
C213 C212 H212 122.1 . . ?
C214 C213 C212 122(3) . . ?
C214 C213 H213 118.9 . . ?
C212 C213 H213 118.9 . . ?
C213 C214 C215 121(3) . . ?
C213 C214 H214 119.5 . . ?
C215 C214 H214 119.5 . . ?
C210 C215 C214 122(3) . . ?
C210 C215 H215 119.2 . . ?
C214 C215 H215 119.2 . . ?
C311 C310 C315 120.0 . . ?
C311 C310 H310 120.0 . . ?
C315 C310 H310 120.0 . . ?
C310 C311 C312 120.0 . . ?
C310 C311 H311 120.0 . . ?
C312 C311 H311 120.0 . . ?
C313 C312 C311 120.0 . . ?
C313 C312 H312 120.0 . . ?
C311 C312 H312 120.0 . . ?
C312 C313 C314 120.0 . . ?
C312 C313 H313 120.0 . . ?
C314 C313 H313 120.0 . . ?
C313 C314 C315 120.0 . . ?
C313 C314 H314 120.0 . . ?
C315 C314 H314 120.0 . . ?
C314 C315 C310 120.0 . . ?
C314 C315 H315 120.0 . . ?
C310 C315 H315 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C12 N1 C1 C6 2.5(10) . . . . ?
Yb1B N1 C1 C6 -121.2(7) . . . . ?
Yb1 N1 C1 C6 -108.1(8) . . . . ?
C12 N1 C1 C2 178.9(9) . . . . ?
Yb1B N1 C1 C2 55.2(11) . . . . ?
Yb1 N1 C1 C2 68.2(11) . . . . ?
C12 N1 C1 Yb1B 123.7(7) . . . . ?
N1 C1 C2 C3 -175.2(9) . . . . ?
C6 C1 C2 C3 1.0(13) . . . . ?
Yb1B C1 C2 C3 -136.7(8) . . . . ?
N1 C1 C2 C13 8.7(16) . . . . ?
C6 C1 C2 C13 -175.1(9) . . . . ?
Yb1B C1 C2 C13 47.2(10) . . . . ?
C1 C2 C3 C4 -3.8(15) . . . . ?
C13 C2 C3 C4 172.5(10) . . . . ?
C2 C3 C4 C5 3.7(16) . . . . ?
C2 C3 C4 C27 -178.6(12) . . . . ?
C2 C3 C4 C27B -174.9(15) . . . . ?
C3 C4 C5 C6 -0.8(15) . . . . ?
C27 C4 C5 C6 -178.3(12) . . . . ?
C27B C4 C5 C6 178.1(13) . . . . ?
C4 C5 C6 C1 -1.8(14) . . . . ?
C4 C5 C6 C7 178.4(10) . . . . ?
N1 C1 C6 C5 178.4(8) . . . . ?
C2 C1 C6 C5 1.6(13) . . . . ?
Yb1B C1 C6 C5 122.7(10) . . . . ?
N1 C1 C6 C7 -1.7(11) . . . . ?
C2 C1 C6 C7 -178.5(8) . . . . ?
Yb1B C1 C6 C7 -57.4(11) . . . . ?
C5 C6 C7 C8 -2.0(18) . . . . ?
C1 C6 C7 C8 178.2(10) . . . . ?
C5 C6 C7 C12 -180.0(10) . . . . ?
C1 C6 C7 C12 0.2(9) . . . . ?
C6 C7 C8 C9 -175.6(10) . . . . ?
C12 C7 C8 C9 2.1(14) . . . . ?
C7 C8 C9 C10 -1.2(14) . . . . ?
C7 C8 C9 C31 -178.8(10) . . . . ?
C7 C8 C9 C31B -172.6(18) . . . . ?
C8 C9 C10 C11 -1.4(14) . . . . ?
C31 C9 C10 C11 176.2(10) . . . . ?
C31B C9 C10 C11 170.0(18) . . . . ?
C9 C10 C11 C12 3.0(14) . . . . ?
C9 C10 C11 C35 -172.5(9) . . . . ?
C10 C11 C12 N1 174.0(8) . . . . ?
C35 C11 C12 N1 -10.7(15) . . . . ?
C10 C11 C12 C7 -2.0(13) . . . . ?
C35 C11 C12 C7 173.3(8) . . . . ?
C10 C11 C12 Yb1 135.1(7) . . . . ?
C35 C11 C12 Yb1 -49.6(9) . . . . ?
C1 N1 C12 C11 -178.6(9) . . . . ?
Yb1B N1 C12 C11 -64.3(11) . . . . ?
Yb1 N1 C12 C11 -52.1(10) . . . . ?
C1 N1 C12 C7 -2.3(10) . . . . ?
Yb1B N1 C12 C7 111.9(7) . . . . ?
Yb1 N1 C12 C7 124.1(6) . . . . ?
C1 N1 C12 Yb1 -126.5(7) . . . . ?
C8 C7 C12 C11 -0.4(13) . . . . ?
C6 C7 C12 C11 177.9(8) . . . . ?
C8 C7 C12 N1 -177.0(8) . . . . ?
C6 C7 C12 N1 1.4(10) . . . . ?
C8 C7 C12 Yb1 -117.6(9) . . . . ?
C6 C7 C12 Yb1 60.7(10) . . . . ?
C3 C2 C13 C18 54.3(15) . . . . ?
C1 C2 C13 C18 -129.6(12) . . . . ?
C3 C2 C13 C14 -121.3(11) . . . . ?
C1 C2 C13 C14 54.8(14) . . . . ?
C18 C13 C14 C15 -4.5(17) . . . . ?
C2 C13 C14 C15 171.3(10) . . . . ?
C13 C14 C15 C16 3.9(18) . . . . ?
C13 C14 C15 C19 -177.6(12) . . . . ?
C13 C14 C15 C19B -173.0(14) . . . . ?
C14 C15 C16 C17 -1(2) . . . . ?
C19 C15 C16 C17 -179.5(14) . . . . ?
C19B C15 C16 C17 175.9(17) . . . . ?
C15 C16 C17 C18 -1(2) . . . . ?
C15 C16 C17 C23 169.2(14) . . . . ?
C15 C16 C17 C23B -168(2) . . . . ?
C14 C13 C18 C17 2(2) . . . . ?
C2 C13 C18 C17 -173.4(12) . . . . ?
C16 C17 C18 C13 1(2) . . . . ?
C23 C17 C18 C13 -167.5(17) . . . . ?
C23B C17 C18 C13 171.5(15) . . . . ?
C16 C15 C19 C22 -65.8(17) . . . . ?
C14 C15 C19 C22 115.7(14) . . . . ?
C16 C15 C19 C21 170.2(14) . . . . ?
C14 C15 C19 C21 -8.3(19) . . . . ?
C16 C15 C19 C20 49.8(18) . . . . ?
C14 C15 C19 C20 -128.7(13) . . . . ?
C16 C15 C19B C22B -28(3) . . . . ?
C14 C15 C19B C22B 148.9(18) . . . . ?
C16 C15 C19B C21B -153(2) . . . . ?
C14 C15 C19B C21B 24(2) . . . . ?
C16 C15 C19B C20B 91(2) . . . . ?
C14 C15 C19B C20B -92(2) . . . . ?
C16 C17 C23 C25 -166.5(19) . . . . ?
C18 C17 C23 C25 3(3) . . . . ?
C16 C17 C23 C26 -40(2) . . . . ?
C18 C17 C23 C26 129(2) . . . . ?
C16 C17 C23 C24 78(2) . . . . ?
C18 C17 C23 C24 -113(2) . . . . ?
C16 C17 C23B C25B 117(3) . . . . ?
C18 C17 C23B C25B -51(2) . . . . ?
C16 C17 C23B C26B -112(3) . . . . ?
C18 C17 C23B C26B 80(2) . . . . ?
C16 C17 C23B C24B -3(3) . . . . ?
C18 C17 C23B C24B -170.3(18) . . . . ?
C5 C4 C27 C28 48(2) . . . . ?
C3 C4 C27 C28 -129.4(15) . . . . ?
C5 C4 C27 C30 -69.4(17) . . . . ?
C3 C4 C27 C30 113.1(15) . . . . ?
C5 C4 C27 C29 172.9(14) . . . . ?
C3 C4 C27 C29 -5(2) . . . . ?
C5 C4 C27B C28B 84(2) . . . . ?
C3 C4 C27B C28B -98(2) . . . . ?
C5 C4 C27B C30B -42(2) . . . . ?
C3 C4 C27B C30B 137(2) . . . . ?
C5 C4 C27B C29B -156.6(18) . . . . ?
C3 C4 C27B C29B 22(2) . . . . ?
C8 C9 C31 C33 116.9(12) . . . . ?
C10 C9 C31 C33 -60.6(15) . . . . ?
C8 C9 C31 C32 -3.3(16) . . . . ?
C10 C9 C31 C32 179.2(11) . . . . ?
C8 C9 C31 C34 -123.1(12) . . . . ?
C10 C9 C31 C34 59.4(14) . . . . ?
C8 C9 C31B C33B 64(3) . . . . ?
C10 C9 C31B C33B -107(2) . . . . ?
C8 C9 C31B C32B -55(3) . . . . ?
C10 C9 C31B C32B 134(2) . . . . ?
C8 C9 C31B C34B -174(2) . . . . ?
C10 C9 C31B C34B 15(3) . . . . ?
C12 C11 C35 C40 -59.3(13) . . . . ?
C10 C11 C35 C40 116.0(10) . . . . ?
C12 C11 C35 C36 126.1(10) . . . . ?
C10 C11 C35 C36 -58.6(12) . . . . ?
C12 C11 C35 Yb1 45.9(8) . . . . ?
C10 C11 C35 Yb1 -138.8(8) . . . . ?
C40 C35 C36 C37 -1.5(14) . . . . ?
C11 C35 C36 C37 173.2(9) . . . . ?
Yb1 C35 C36 C37 -111.7(9) . . . . ?
C35 C36 C37 C38 1.3(14) . . . . ?
C35 C36 C37 C41B -172.8(13) . . . . ?
C35 C36 C37 C41 -177.4(12) . . . . ?
C36 C37 C38 C39 -1.6(15) . . . . ?
C41B C37 C38 C39 172.0(14) . . . . ?
C41 C37 C38 C39 177.2(11) . . . . ?
C37 C38 C39 C40 1.9(14) . . . . ?
C37 C38 C39 C45 -178.1(9) . . . . ?
C36 C35 C40 C39 1.8(14) . . . . ?
C11 C35 C40 C39 -173.1(8) . . . . ?
Yb1 C35 C40 C39 99.8(9) . . . . ?
C38 C39 C40 C35 -2.0(14) . . . . ?
C45 C39 C40 C35 178.0(8) . . . . ?
C38 C37 C41 C43 -70.2(17) . . . . ?
C36 C37 C41 C43 108.4(16) . . . . ?
C38 C37 C41 C44 48.5(19) . . . . ?
C36 C37 C41 C44 -132.9(16) . . . . ?
C38 C37 C41 C42 168.3(14) . . . . ?
C36 C37 C41 C42 -13(2) . . . . ?
C38 C37 C41B C43B -97.4(19) . . . . ?
C36 C37 C41B C43B 76(2) . . . . ?
C38 C37 C41B C44B 22(2) . . . . ?
C36 C37 C41B C44B -164.4(18) . . . . ?
C38 C37 C41B C42B 140.6(18) . . . . ?
C36 C37 C41B C42B -46(2) . . . . ?
C38 C39 C45 C47 170.6(9) . . . . ?
C40 C39 C45 C47 -9.4(13) . . . . ?
C38 C39 C45 C48 -66.6(12) . . . . ?
C40 C39 C45 C48 113.4(10) . . . . ?
C38 C39 C45 C46 50.4(11) . . . . ?
C40 C39 C45 C46 -129.6(9) . . . . ?
Yb1B O1 C49 C50 67.9(10) . . . . ?
Yb2 O1 C49 C50 -52.1(9) . . . . ?
Yb1 O1 C49 C50 51.3(9) . . . . ?
Yb2 O1 C49 Yb1B -120.0(5) . . . . ?
Yb2 O1 C49 Yb1 -103.4(3) . . . . ?
Yb1B O1 C49 Yb2 120.0(5) . . . . ?
Yb1 O1 C49 Yb2 103.4(3) . . . . ?
Yb1 O2 C50 C49 -52.5(9) . . . . ?
Yb2 O2 C50 C49 51.4(9) . . . . ?
Yb1B O2 C50 C49 -38.8(9) . . . . ?
Yb2 O2 C50 Yb1 103.9(3) . . . . ?
Yb1 O2 C50 Yb2 -103.9(3) . . . . ?
Yb1B O2 C50 Yb2 -90.2(3) . . . . ?
Yb2 O2 C50 Yb1B 90.2(3) . . . . ?
O1 C49 C50 O2 0.0(14) . . . . ?
Yb1B C49 C50 O2 45.2(10) . . . . ?
Yb1 C49 C50 O2 46.4(8) . . . . ?
Yb2 C49 C50 O2 -46.1(8) . . . . ?
O1 C49 C50 Yb1 -46.4(8) . . . . ?
Yb2 C49 C50 Yb1 -92.4(2) . . . . ?
O1 C49 C50 Yb2 46.0(8) . . . . ?
Yb1B C49 C50 Yb2 91.3(3) . . . . ?
Yb1 C49 C50 Yb2 92.4(2) . . . . ?
O1 C49 C50 Yb1B -45.3(7) . . . . ?
Yb2 C49 C50 Yb1B -91.3(3) . . . . ?
C56 C51 C52 C53 0.0 . . . . ?
Yb1 C51 C52 C53 65.8(5) . . . . ?
C56 C51 C52 Yb1 -65.8(5) . . . . ?
C51 C52 C53 C54 0.0 . . . . ?
Yb1 C52 C53 C54 64.5(5) . . . . ?
C51 C52 C53 Yb1 -64.4(5) . . . . ?
C52 C53 C54 C55 0.0 . . . . ?
Yb1 C53 C54 C55 62.7(4) . . . . ?
C52 C53 C54 Yb1 -62.7(4) . . . . ?
C53 C54 C55 C56 0.0 . . . . ?
Yb1 C54 C55 C56 62.4(4) . . . . ?
C53 C54 C55 Yb1 -62.4(4) . . . . ?
C54 C55 C56 C51 0.0 . . . . ?
Yb1 C55 C56 C51 63.7(5) . . . . ?
C54 C55 C56 Yb1 -63.7(5) . . . . ?
C52 C51 C56 C55 0.0 . . . . ?
Yb1 C51 C56 C55 -65.5(5) . . . . ?
C52 C51 C56 Yb1 65.5(5) . . . . ?
C56B C51B C52B C53B 0.0 . . . . ?
Yb1B C51B C52B C53B 48.3(7) . . . . ?
C51B C52B C53B C54B 0.0 . . . . ?
C51B C52B C53B Yb1B -51.4(7) . . . . ?
C52B C53B C54B C55B 0.0 . . . . ?
Yb1B C53B C54B C55B 67.3(9) . . . . ?
C52B C53B C54B Yb1B -67.3(9) . . . . ?
C53B C54B C55B C56B 0.0 . . . . ?
Yb1B C54B C55B C56B 82.5(9) . . . . ?
C53B C54B C55B Yb1B -82.5(9) . . . . ?
C54B C55B C56B C51B 0.0 . . . . ?
Yb1B C55B C56B C51B 77.4(8) . . . . ?
C54B C55B C56B Yb1B -77.4(8) . . . . ?
C52B C51B C56B C55B 0.0 . . . . ?
Yb1B C51B C56B C55B -58.9(8) . . . . ?
C52B C51B C56B Yb1B 58.9(8) . . . . ?
C68 N2 C57 C58 178.0(9) . . . . ?
Yb2 N2 C57 C58 35.6(11) . . . . ?
C68 N2 C57 C62 2.1(10) . . . . ?
Yb2 N2 C57 C62 -140.2(6) . . . . ?
C68 N2 C57 Yb2 142.4(8) . . . . ?
N2 C57 C58 C59 -174.6(8) . . . . ?
C62 C57 C58 C59 1.0(13) . . . . ?
Yb2 C57 C58 C59 -149.8(7) . . . . ?
N2 C57 C58 C69 9.3(15) . . . . ?
C62 C57 C58 C69 -175.1(8) . . . . ?
Yb2 C57 C58 C69 34.1(9) . . . . ?
C57 C58 C59 C60 -2.3(13) . . . . ?
C69 C58 C59 C60 174.0(9) . . . . ?
C58 C59 C60 C61 1.1(14) . . . . ?
C58 C59 C60 C83 -176.8(10) . . . . ?
C58 C59 C60 C83B 179.0(14) . . . . ?
C59 C60 C61 C62 1.5(14) . . . . ?
C83 C60 C61 C62 179.2(11) . . . . ?
C83B C60 C61 C62 -176.5(14) . . . . ?
C60 C61 C62 C57 -2.8(15) . . . . ?
C60 C61 C62 C63 176.6(10) . . . . ?
N2 C57 C62 C61 177.6(8) . . . . ?
C58 C57 C62 C61 1.5(14) . . . . ?
Yb2 C57 C62 C61 130.1(10) . . . . ?
N2 C57 C62 C63 -2.0(10) . . . . ?
C58 C57 C62 C63 -178.1(8) . . . . ?
Yb2 C57 C62 C63 -49.5(13) . . . . ?
C61 C62 C63 C64 0.6(19) . . . . ?
C57 C62 C63 C64 -180.0(10) . . . . ?
C61 C62 C63 C68 -178.6(10) . . . . ?
C57 C62 C63 C68 0.9(10) . . . . ?
C68 C63 C64 C65 -1.4(15) . . . . ?
C62 C63 C64 C65 179.6(10) . . . . ?
C63 C64 C65 C66 0.2(15) . . . . ?
C63 C64 C65 C87B 177.0(11) . . . . ?
C63 C64 C65 C87 -177.9(12) . . . . ?
C64 C65 C66 C67 -1.7(15) . . . . ?
C87B C65 C66 C67 -178.2(12) . . . . ?
C87 C65 C66 C67 176.6(12) . . . . ?
C65 C66 C67 C68 4.4(15) . . . . ?
C65 C66 C67 C91 -172.7(9) . . . . ?
C57 N2 C68 C67 175.2(9) . . . . ?
Yb2 N2 C68 C67 -53.6(13) . . . . ?
C57 N2 C68 C63 -1.5(10) . . . . ?
Yb2 N2 C68 C63 129.7(7) . . . . ?
C66 C67 C68 N2 178.1(9) . . . . ?
C91 C67 C68 N2 -4.9(15) . . . . ?
C66 C67 C68 C63 -5.3(13) . . . . ?
C91 C67 C68 C63 171.6(8) . . . . ?
C64 C63 C68 N2 -178.9(8) . . . . ?
C62 C63 C68 N2 0.3(10) . . . . ?
C64 C63 C68 C67 4.0(14) . . . . ?
C62 C63 C68 C67 -176.8(8) . . . . ?
C57 C58 C69 C74 -118.6(11) . . . . ?
C59 C58 C69 C74 65.4(13) . . . . ?
C57 C58 C69 C70 66.6(12) . . . . ?
C59 C58 C69 C70 -109.3(10) . . . . ?
C57 C58 C69 Yb2 -35.4(9) . . . . ?
C59 C58 C69 Yb2 148.7(8) . . . . ?
C74 C69 C70 C71 -3.2(14) . . . . ?
C58 C69 C70 C71 171.7(8) . . . . ?
Yb2 C69 C70 C71 -92.9(8) . . . . ?
C69 C70 C71 C72 4.5(13) . . . . ?
C69 C70 C71 C75 -172.1(8) . . . . ?
C70 C71 C72 C73 -2.6(14) . . . . ?
C75 C71 C72 C73 173.9(9) . . . . ?
C71 C72 C73 C74 -0.6(14) . . . . ?
C71 C72 C73 C79 -178.1(9) . . . . ?
C70 C69 C74 C73 -0.1(14) . . . . ?
C58 C69 C74 C73 -174.8(9) . . . . ?
Yb2 C69 C74 C73 99.2(9) . . . . ?
C70 C69 C74 Yb2 -99.3(8) . . . . ?
C58 C69 C74 Yb2 86.0(9) . . . . ?
C72 C73 C74 C69 2.0(14) . . . . ?
C79 C73 C74 C69 179.4(9) . . . . ?
C72 C73 C74 Yb2 79.0(9) . . . . ?
C79 C73 C74 Yb2 -103.6(8) . . . . ?
C70 C71 C75 C76 -13.2(12) . . . . ?
C72 C71 C75 C76 170.4(8) . . . . ?
C70 C71 C75 C77 -134.7(10) . . . . ?
C72 C71 C75 C77 48.8(12) . . . . ?
C70 C71 C75 C78 106.5(10) . . . . ?
C72 C71 C75 C78 -70.0(11) . . . . ?
C72 C73 C79 C80 -57.4(13) . . . . ?
C74 C73 C79 C80 125.3(11) . . . . ?
C72 C73 C79 C81 62.4(12) . . . . ?
C74 C73 C79 C81 -114.8(11) . . . . ?
C72 C73 C79 C82 -175.7(9) . . . . ?
C74 C73 C79 C82 7.1(13) . . . . ?
C61 C60 C83 C84 120.6(13) . . . . ?
C59 C60 C83 C84 -61.7(16) . . . . ?
C61 C60 C83 C86 2.9(18) . . . . ?
C59 C60 C83 C86 -179.4(11) . . . . ?
C61 C60 C83 C85 -115.7(14) . . . . ?
C59 C60 C83 C85 62.0(15) . . . . ?
C61 C60 C83B C84B 56(2) . . . . ?
C59 C60 C83B C84B -121.9(19) . . . . ?
C61 C60 C83B C86B -61(2) . . . . ?
C59 C60 C83B C86B 121.0(19) . . . . ?
C61 C60 C83B C85B -177.3(16) . . . . ?
C59 C60 C83B C85B 5(2) . . . . ?
C64 C65 C87 C89 67.9(19) . . . . ?
C66 C65 C87 C89 -110.2(14) . . . . ?
C64 C65 C87 C88 -51(2) . . . . ?
C66 C65 C87 C88 131.3(15) . . . . ?
C64 C65 C87 C90 -172.8(14) . . . . ?
C66 C65 C87 C90 9(2) . . . . ?
C64 C65 C87B C89B 123.0(15) . . . . ?
C66 C65 C87B C89B -60.4(19) . . . . ?
C64 C65 C87B C88B 1(2) . . . . ?
C66 C65 C87B C88B 177.6(14) . . . . ?
C64 C65 C87B C90B -120.1(15) . . . . ?
C66 C65 C87B C90B 56.4(19) . . . . ?
C68 C67 C91 C96 -97.1(11) . . . . ?
C66 C67 C91 C96 79.9(11) . . . . ?
C68 C67 C91 C92 87.3(13) . . . . ?
C66 C67 C91 C92 -95.7(12) . . . . ?
C96 C91 C92 C93 -2.0(15) . . . . ?
C67 C91 C92 C93 173.5(9) . . . . ?
C91 C92 C93 C94 2.7(15) . . . . ?
C91 C92 C93 C97 -178.2(9) . . . . ?
C92 C93 C94 C95 -2.6(16) . . . . ?
C97 C93 C94 C95 178.3(10) . . . . ?
C93 C94 C95 C96 1.7(16) . . . . ?
C93 C94 C95 C101 -178.6(10) . . . . ?
C94 C95 C96 C91 -0.8(15) . . . . ?
C101 C95 C96 C91 179.4(10) . . . . ?
C92 C91 C96 C95 1.0(15) . . . . ?
C67 C91 C96 C95 -174.9(9) . . . . ?
C92 C93 C97 C99 146.0(10) . . . . ?
C94 C93 C97 C99 -35.0(14) . . . . ?
C92 C93 C97 C100 -93.6(12) . . . . ?
C94 C93 C97 C100 85.5(12) . . . . ?
C92 C93 C97 C98 25.0(14) . . . . ?
C94 C93 C97 C98 -156.0(10) . . . . ?
C94 C95 C101 C104 -123.7(12) . . . . ?
C96 C95 C101 C104 56.1(14) . . . . ?
C94 C95 C101 C103 -2.8(16) . . . . ?
C96 C95 C101 C103 177.0(10) . . . . ?
C94 C95 C101 C102 118.7(12) . . . . ?
C96 C95 C101 C102 -61.5(13) . . . . ?
C108 O3 C105 C106 30.6(10) . . . . ?
Yb2 O3 C105 C106 -169.4(6) . . . . ?
O3 C105 C106 C107 -19.3(11) . . . . ?
C105 C106 C107 C108 1.4(12) . . . . ?
C105 O3 C108 C107 -30.0(10) . . . . ?
Yb2 O3 C108 C107 173.0(6) . . . . ?
C106 C107 C108 O3 17.0(11) . . . . ?
C120 N3 C109 C114 2.6(13) . . . . ?
Yb3 N3 C109 C114 -109.6(11) . . . . ?
C120 N3 C109 C110 -179.6(12) . . . . ?
Yb3 N3 C109 C110 68.2(15) . . . . ?
N3 C109 C110 C111 -175.5(12) . . . . ?
C114 C109 C110 C111 2.2(18) . . . . ?
N3 C109 C110 C121 2(2) . . . . ?
C114 C109 C110 C121 -179.9(11) . . . . ?
C109 C110 C111 C112 -3.1(19) . . . . ?
C121 C110 C111 C112 178.9(11) . . . . ?
C110 C111 C112 C113 1.7(18) . . . . ?
C110 C111 C112 C135 -176.4(12) . . . . ?
C111 C112 C113 C114 0.7(17) . . . . ?
C135 C112 C113 C114 178.8(11) . . . . ?
N3 C109 C114 C115 -1.5(14) . . . . ?
C110 C109 C114 C115 -179.4(11) . . . . ?
N3 C109 C114 C113 177.9(10) . . . . ?
C110 C109 C114 C113 -0.1(18) . . . . ?
C112 C113 C114 C109 -1.4(17) . . . . ?
C112 C113 C114 C115 177.7(12) . . . . ?
C109 C114 C115 C120 -0.3(13) . . . . ?
C113 C114 C115 C120 -179.5(13) . . . . ?
C109 C114 C115 C116 177.1(13) . . . . ?
C113 C114 C115 C116 -2(2) . . . . ?
C120 C115 C116 C117 -0.5(17) . . . . ?
C114 C115 C116 C117 -177.7(12) . . . . ?
C115 C116 C117 C118 2.2(16) . . . . ?
C115 C116 C117 C139 177.6(10) . . . . ?
C116 C117 C118 C119 -3.6(17) . . . . ?
C139 C117 C118 C119 -178.9(10) . . . . ?
C117 C118 C119 C120 3.2(17) . . . . ?
C117 C118 C119 C243 -172.4(16) . . . . ?
C117 C118 C119 C143 -177.4(14) . . . . ?
C117 C118 C119 Yb3 94.5(16) . . . . ?
C118 C119 C120 C115 -1.2(16) . . . . ?
C243 C119 C120 C115 174.7(16) . . . . ?
C143 C119 C120 C115 179.3(14) . . . . ?
Yb3 C119 C120 C115 -140.1(11) . . . . ?
C118 C119 C120 N3 173.9(11) . . . . ?
C243 C119 C120 N3 -10(2) . . . . ?
C143 C119 C120 N3 -6(2) . . . . ?
Yb3 C119 C120 N3 35.0(10) . . . . ?
C118 C119 C120 Yb3 138.9(10) . . . . ?
C143 C119 C120 Yb3 -40.6(13) . . . . ?
C114 C115 C120 C119 177.8(10) . . . . ?
C116 C115 C120 C119 -0.1(17) . . . . ?
C114 C115 C120 N3 2.0(13) . . . . ?
C116 C115 C120 N3 -175.9(10) . . . . ?
C114 C115 C120 Yb3 61.7(13) . . . . ?
C116 C115 C120 Yb3 -116.2(11) . . . . ?
C109 N3 C120 C119 -178.1(12) . . . . ?
Yb3 N3 C120 C119 -45.9(12) . . . . ?
C109 N3 C120 C115 -2.8(13) . . . . ?
Yb3 N3 C120 C115 129.4(9) . . . . ?
C109 N3 C120 Yb3 -132.2(9) . . . . ?
C111 C110 C121 C126 66.5(16) . . . . ?
C109 C110 C121 C126 -111.4(14) . . . . ?
C111 C110 C121 C122 -108.5(14) . . . . ?
C109 C110 C121 C122 73.6(16) . . . . ?
C126 C121 C122 C123 -3.5(18) . . . . ?
C110 C121 C122 C123 171.4(11) . . . . ?
C121 C122 C123 C124 5.0(18) . . . . ?
C121 C122 C123 C127 -176.9(15) . . . . ?
C121 C122 C123 C227 -174.5(16) . . . . ?
C122 C123 C124 C125 -4(2) . . . . ?
C127 C123 C124 C125 177.8(15) . . . . ?
C227 C123 C124 C125 175.5(19) . . . . ?
C123 C124 C125 C126 1(2) . . . . ?
C123 C124 C125 C131 180(5) . . . . ?
C123 C124 C125 C231 -176(5) . . . . ?
C122 C121 C126 C125 0.6(19) . . . . ?
C110 C121 C126 C125 -174.3(11) . . . . ?
C124 C125 C126 C121 0.6(18) . . . . ?
C131 C125 C126 C121 -178(5) . . . . ?
C231 C125 C126 C121 178(5) . . . . ?
C122 C123 C127 C129 -116.3(19) . . . . ?
C124 C123 C127 C129 62(2) . . . . ?
C122 C123 C127 C128 4(3) . . . . ?
C124 C123 C127 C128 -178.2(16) . . . . ?
C122 C123 C127 C130 120.2(17) . . . . ?
C124 C123 C127 C130 -62(2) . . . . ?
C122 C123 C227 C229 175.5(19) . . . . ?
C124 C123 C227 C229 -4(3) . . . . ?
C122 C123 C227 C228 -64(2) . . . . ?
C124 C123 C227 C228 116(3) . . . . ?
C122 C123 C227 C230 54(3) . . . . ?
C124 C123 C227 C230 -126(2) . . . . ?
C124 C125 C131 C133 112(5) . . . . ?
C126 C125 C131 C133 -69(6) . . . . ?
C124 C125 C131 C132 -25(8) . . . . ?
C126 C125 C131 C132 154(4) . . . . ?
C124 C125 C131 C134 -133(4) . . . . ?
C126 C125 C131 C134 46(7) . . . . ?
C124 C125 C231 C234 -156(5) . . . . ?
C126 C125 C231 C234 27(10) . . . . ?
C124 C125 C231 C232 -10(9) . . . . ?
C126 C125 C231 C232 172(4) . . . . ?
C124 C125 C231 C233 91(6) . . . . ?
C126 C125 C231 C233 -87(5) . . . . ?
C113 C112 C135 C138 62.0(15) . . . . ?
C111 C112 C135 C138 -119.9(12) . . . . ?
C113 C112 C135 C136 -178.4(12) . . . . ?
C111 C112 C135 C136 -0.4(18) . . . . ?
C113 C112 C135 C137 -56.7(14) . . . . ?
C111 C112 C135 C137 121.4(12) . . . . ?
C116 C117 C139 C142 176.2(11) . . . . ?
C118 C117 C139 C142 -8.7(16) . . . . ?
C116 C117 C139 C140 -61.9(14) . . . . ?
C118 C117 C139 C140 113.2(13) . . . . ?
C116 C117 C139 C141 56.6(14) . . . . ?
C118 C117 C139 C141 -128.3(12) . . . . ?
C118 C119 C143 C144 -52(2) . . . . ?
C120 C119 C143 C144 127.2(13) . . . . ?
Yb3 C119 C143 C144 85.6(14) . . . . ?
C118 C119 C143 C148 120.7(15) . . . . ?
C120 C119 C143 C148 -60(2) . . . . ?
Yb3 C119 C143 C148 -101.4(17) . . . . ?
C118 C119 C143 Yb3 -137.9(11) . . . . ?
C120 C119 C143 Yb3 41.6(11) . . . . ?
C148 C143 C144 C145 0.0 . . . . ?
C119 C143 C144 C145 173(3) . . . . ?
Yb3 C143 C144 C145 -102.7(11) . . . . ?
C148 C143 C144 Yb3 102.7(11) . . . . ?
C119 C143 C144 Yb3 -84.4(18) . . . . ?
C143 C144 C145 C146 0.0 . . . . ?
Yb3 C144 C145 C146 -74.1(7) . . . . ?
C143 C144 C145 C149 173.6(16) . . . . ?
Yb3 C144 C145 C149 99.5(13) . . . . ?
C144 C145 C146 C147 0.0 . . . . ?
C149 C145 C146 C147 -173.9(15) . . . . ?
C145 C146 C147 C148 0.0 . . . . ?
C145 C146 C147 C153 -174.7(17) . . . . ?
C146 C147 C148 C143 0.0 . . . . ?
C153 C147 C148 C143 174.6(18) . . . . ?
C144 C143 C148 C147 0.0 . . . . ?
C119 C143 C148 C147 -173(3) . . . . ?
Yb3 C143 C148 C147 94.8(9) . . . . ?
C146 C145 C149 C152 -8(2) . . . . ?
C144 C145 C149 C152 178.3(18) . . . . ?
C146 C145 C149 C151 -135.5(17) . . . . ?
C144 C145 C149 C151 51(2) . . . . ?
C146 C145 C149 C150 109.4(17) . . . . ?
C144 C145 C149 C150 -64.4(19) . . . . ?
C146 C147 C153 C154 69.0(19) . . . . ?
C148 C147 C153 C154 -106(2) . . . . ?
C146 C147 C153 C156 -175.7(16) . . . . ?
C148 C147 C153 C156 10(3) . . . . ?
C146 C147 C153 C155 -54(2) . . . . ?
C148 C147 C153 C155 131.6(18) . . . . ?
C118 C119 C243 C244 -58(3) . . . . ?
C120 C119 C243 C244 126.4(16) . . . . ?
C118 C119 C243 C248 126.3(17) . . . . ?
C120 C119 C243 C248 -49(3) . . . . ?
C248 C243 C244 C245 0.0 . . . . ?
C119 C243 C244 C245 -176(3) . . . . ?
C243 C244 C245 C246 0.0 . . . . ?
C243 C244 C245 C249 -178.1(18) . . . . ?
C244 C245 C246 C247 0.0 . . . . ?
C249 C245 C246 C247 178.2(18) . . . . ?
C245 C246 C247 C248 0.0 . . . . ?
C245 C246 C247 C253 179(2) . . . . ?
C246 C247 C248 C243 0.0 . . . . ?
C253 C247 C248 C243 -179(2) . . . . ?
C244 C243 C248 C247 0.0 . . . . ?
C119 C243 C248 C247 176(3) . . . . ?
C244 C245 C249 C252 -162(2) . . . . ?
C246 C245 C249 C252 20(3) . . . . ?
C244 C245 C249 C251 70(2) . . . . ?
C246 C245 C249 C251 -108(2) . . . . ?
C244 C245 C249 C250 -44(2) . . . . ?
C246 C245 C249 C250 137.9(19) . . . . ?
C248 C247 C253 C254 -117(2) . . . . ?
C246 C247 C253 C254 63(2) . . . . ?
C248 C247 C253 C256 -2(3) . . . . ?
C246 C247 C253 C256 179.1(19) . . . . ?
C248 C247 C253 C255 119(2) . . . . ?
C246 C247 C253 C255 -60(3) . . . . ?
C209 C207 C208 C209 0.6(17) 2_666 . . . ?
C207 C208 C209 C207 -0.6(18) . . . 2_666 ?
OB CB CA OA 4(3) . . . . ?
Yb3B CB CA OA 46(2) . . . . ?
OB CB CA Yb3B -42.4(16) . . . . ?
CB CA OA Yb3B -37.6(19) . . . . ?
CA CB OB Yb3B 72(2) . . . . ?
O6B Yb3B OB CB 16(2) . . . . ?
C301 Yb3B OB CB 49(2) . . . . ?
OA Yb3B OB CB -63.4(17) . . . . ?
CA Yb3B OB CB -33.9(16) . . . . ?
C205 O6 C201 C202 17(3) . . . . ?
O6 C201 C202 C204 6(3) . . . . ?
C201 C202 C204 C205 -23(3) . . . . ?
C201 O6 C205 C204 -33(3) . . . . ?
C202 C204 C205 O6 32(3) . . . . ?
C305 O6B C301 C302 9(5) . . . . ?
Yb3B O6B C301 C302 -139(3) . . . . ?
C305 O6B C301 Yb3B 148(3) . . . . ?
O6B C301 C302 C304 6(5) . . . . ?
Yb3B C301 C302 C304 -57(5) . . . . ?
C301 C302 C304 C305 -17(5) . . . . ?
C301 O6B C305 C304 -21(5) . . . . ?
Yb3B O6B C305 C304 97(3) . . . . ?
C302 C304 C305 O6B 21(4) . . . . ?
C215 C210 C211 C212 -6(4) . . . . ?
C210 C211 C212 C213 5(4) . . . . ?
C211 C212 C213 C214 -3(4) . . . . ?
C212 C213 C214 C215 2(4) . . . . ?
C211 C210 C215 C214 4(4) . . . . ?
C213 C214 C215 C210 -3(4) . . . . ?
C315 C310 C311 C312 0.0 . . . . ?
C310 C311 C312 C313 0.0 . . . . ?
C311 C312 C313 C314 0.0 . . . . ?
C312 C313 C314 C315 0.0 . . . . ?
C313 C314 C315 C310 0.0 . . . . ?
C311 C310 C315 C314 0.0 . . . . ?

_refine_diff_density_max         2.028
_refine_diff_density_min         -1.677
_refine_diff_density_rms         0.138



####################################################################### 
# 
# 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_AH982G
_database_code_depnum_ccdc_archive 'CCDC 2145437'
loop_
_audit_author_name
_audit_author_address
'Alexander Hinz'
;Karlsruhe Institute of Technology
Germany
;
_audit_update_record             
;
2022-01-29 deposited with the CCDC.	2024-09-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H71 Ca N, 2 (C6 H6)'
_chemical_formula_sum            'C66 H83 Ca N'
_chemical_formula_weight         930.41

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0148 0.0070 '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 0.0253 0.0136 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.3953 1.0257 '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                   13.7368(8)
_cell_length_b                   16.0770(8)
_cell_length_c                   16.7076(11)
_cell_angle_alpha                103.641(4)
_cell_angle_beta                 110.348(5)
_cell_angle_gamma                113.208(4)
_cell_volume                     2866.6(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    37787
_cell_measurement_theta_min      2.72
_cell_measurement_theta_max      64.32

_exptl_crystal_description       block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.078
_exptl_crystal_F_000             1012
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.160
_exptl_absorpt_coefficient_mu    0.800
_shelx_estimated_absorpt_T_min   0.856
_shelx_estimated_absorpt_T_max   0.883
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_correction_T_min  0.5630
_exptl_absorpt_correction_T_max  1.0000
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     1.34143
_diffrn_radiation_type           GaK\a
_diffrn_measurement_device       'Eulerian 4-circle diffractometer'
_diffrn_measurement_device_type  'STOE STADIVARI'

_diffrn_detector                 EIGER4M
_diffrn_detector_type            ?
_diffrn_detector_area_resol_mean 13.33

_diffrn_source                   'Metaljet D2'
_diffrn_source_type              ?
_diffrn_radiation_probe          x-ray
_diffrn_source_target            ?
_diffrn_source_voltage           70
_diffrn_source_current           3.570
_diffrn_source_power             0.250
_diffrn_radiation_monochromator  'Graded multilayer mirror'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_collimation    '1.2 0.6 mm diameter'

_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_measurement_details      
; 1455 frames, detector distance = 80 mm
;
_diffrn_reflns_number            35762
_diffrn_reflns_av_unetI/netI     0.0185
_diffrn_reflns_av_R_equivalents  0.0160
_diffrn_reflns_limit_h_min       -6
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_limit_l_max       21
_diffrn_reflns_theta_min         2.722
_diffrn_reflns_theta_max         62.497
_diffrn_reflns_theta_full        53.597
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measured_fraction_theta_full 0.973
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_Laue_measured_fraction_full 0.973
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_point_group_measured_fraction_full 0.973
_reflns_number_total             13326
_reflns_number_gt                10810
_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       
;
X-Area Pilatus3_SV 1.31.170.0 (STOE, 2020)
;
_computing_cell_refinement       
;
X-Area Recipe 1.36.0.0 (STOE, 2020)
;
_computing_data_reduction        
;
X-Area Integrate 1.78.3.0 (STOE, 2020)
X-Area LANA 1.83.8.0 (STOE, 2020)
;
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.90, Darmstadt 2020
;
_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)+(0.0971P)²+0.4752P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         13326
_refine_ls_number_parameters     813
_refine_ls_number_restraints     1381
_refine_ls_R_factor_all          0.0603
_refine_ls_R_factor_gt           0.0508
_refine_ls_wR_factor_ref         0.1578
_refine_ls_wR_factor_gt          0.1521
_refine_ls_goodness_of_fit_ref   1.098
_refine_ls_restrained_S_all      1.078
_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 0.43510(3) 0.53941(2) 0.56016(2) 0.03142(10) Uani 0.9516(8) 1 d . . P A
1
Ca1B Ca 0.4677(5) 0.6091(5) 0.5561(4) 0.03142(10) Uani 0.0484(8) 1 d . . P A 2
H H 0.540(2) 0.5893(16) 0.4855(16) 0.054(6) Uiso 1 1 d . . . . .
N1 N 0.56406(10) 0.68461(8) 0.70534(8) 0.0242(2) Uani 1 1 d . . . . .
C1 C 0.65945(11) 0.77426(10) 0.72239(9) 0.0237(3) Uani 1 1 d . . . . .
C2 C 0.65403(12) 0.84168(10) 0.68303(9) 0.0246(3) Uani 1 1 d . . . . .
C3 C 0.76391(12) 0.92466(10) 0.70772(10) 0.0266(3) Uani 1 1 d . . . . .
H3 H 0.760758 0.969364 0.679911 0.032 Uiso 1 1 calc R U . . .
C4 C 0.87892(12) 0.94602(10) 0.77128(10) 0.0282(3) Uani 1 1 d . . . . .
C5 C 0.88289(12) 0.87948(10) 0.81049(10) 0.0275(3) Uani 1 1 d . . . . .
H5 H 0.959115 0.891943 0.854083 0.033 Uiso 1 1 calc R U . . .
C6 C 0.77530(12) 0.79438(10) 0.78608(9) 0.0246(3) Uani 1 1 d . . . . .
C7 C 0.75021(12) 0.71100(10) 0.81064(9) 0.0241(3) Uani 1 1 d . . . . .
C8 C 0.82310(12) 0.68362(10) 0.86528(9) 0.0255(3) Uani 1 1 d . . . . .
H8 H 0.908989 0.727812 0.900574 0.031 Uiso 1 1 calc R U . . .
C9 C 0.77015(12) 0.59113(10) 0.86836(9) 0.0255(3) Uani 1 1 d . . . . .
C10 C 0.64276(12) 0.52893(10) 0.81709(9) 0.0254(3) Uani 1 1 d . . . . .
H10 H 0.606843 0.465652 0.818490 0.030 Uiso 1 1 calc R U . . .
C11 C 0.56611(11) 0.55518(10) 0.76417(9) 0.0235(3) Uani 1 1 d . . . . .
C12 C 0.62075(11) 0.64753(10) 0.75955(9) 0.0229(2) Uani 1 1 d . . . . .
C13 C 0.53749(12) 0.83292(10) 0.62400(10) 0.0252(3) Uani 1 1 d . . . . .
C14 C 0.47024(13) 0.84641(11) 0.66654(10) 0.0281(3) Uani 1 1 d . . . . .
H14 H 0.494520 0.852543 0.729299 0.034 Uiso 1 1 calc R U . . .
C15 C 0.36820(13) 0.85104(11) 0.61875(11) 0.0303(3) Uani 1 1 d . . . . .
C16 C 0.33259(13) 0.83788(11) 0.52530(11) 0.0320(3) Uani 1 1 d . . . . .
H16 H 0.262219 0.839563 0.491471 0.038 Uiso 1 1 calc R U . . .
C17 C 0.39605(13) 0.82235(11) 0.47942(10) 0.0297(3) Uani 1 1 d . . . . .
C18 C 0.49984(12) 0.82106(10) 0.53104(10) 0.0275(3) Uani 1 1 d . . . . .
H18 H 0.545664 0.811912 0.502118 0.033 Uiso 1 1 calc R U . . .
C19 C 0.29735(15) 0.87192(13) 0.66584(13) 0.0385(3) Uani 1 1 d . . . . .
C20 C 0.3595(2) 0.89780(18) 0.77154(15) 0.0541(5) Uani 1 1 d . . . . .
H20A H 0.363370 0.840548 0.779661 0.081 Uiso 1 1 calc R U . . .
H20B H 0.312823 0.913014 0.799125 0.081 Uiso 1 1 calc R U . . .
H20C H 0.442231 0.956389 0.803466 0.081 Uiso 1 1 calc R U . . .
C21 C 0.16939(17) 0.77832(16) 0.61709(16) 0.0522(5) Uani 1 1 d . . . . .
H21A H 0.127304 0.761977 0.549651 0.078 Uiso 1 1 calc R U . . .
H21B H 0.123164 0.791580 0.646322 0.078 Uiso 1 1 calc R U . . .
H21C H 0.176055 0.721698 0.624194 0.078 Uiso 1 1 calc R U . . .
C22 C 0.2868(2) 0.96080(16) 0.65581(17) 0.0529(5) Uani 1 1 d . . . . .
H22A H 0.244926 0.945184 0.588547 0.079 Uiso 1 1 calc R U . . .
H22B H 0.368361 1.020697 0.687402 0.079 Uiso 1 1 calc R U . . .
H22C H 0.240245 0.973326 0.685082 0.079 Uiso 1 1 calc R U . . .
C23 C 0.35371(14) 0.81275(12) 0.37741(11) 0.0376(3) Uani 1 1 d . . . . .
C24 C 0.21796(17) 0.73317(15) 0.31287(13) 0.0502(4) Uani 1 1 d . . . . .
H24A H 0.193140 0.727547 0.248353 0.075 Uiso 1 1 calc R U . . .
H24B H 0.170513 0.752780 0.336399 0.075 Uiso 1 1 calc R U . . .
H24C H 0.203391 0.668291 0.312564 0.075 Uiso 1 1 calc R U . . .
C25 C 0.3701(2) 0.91336(15) 0.37724(14) 0.0553(5) Uani 1 1 d . . . . .
H25A H 0.335526 0.905377 0.311853 0.083 Uiso 1 1 calc R U . . .
H25B H 0.456969 0.964969 0.412601 0.083 Uiso 1 1 calc R U . . .
H25C H 0.328049 0.933597 0.407148 0.083 Uiso 1 1 calc R U . . .
C26 C 0.42623(19) 0.78754(17) 0.33608(13) 0.0515(5) Uani 1 1 d . . . . .
H26A H 0.415531 0.722825 0.333554 0.077 Uiso 1 1 calc R U . . .
H26B H 0.512674 0.839949 0.375980 0.077 Uiso 1 1 calc R U . . .
H26C H 0.397361 0.783559 0.271987 0.077 Uiso 1 1 calc R U . . .
C27 C 0.99809(13) 1.04210(11) 0.80282(12) 0.0354(3) Uani 1 1 d . . . . .
C28 C 0.97577(17) 1.10912(14) 0.75607(15) 0.0504(5) Uani 1 1 d . . . . .
H28A H 0.932956 1.071352 0.687070 0.076 Uiso 1 1 calc R U . . .
H28B H 1.053981 1.168292 0.776701 0.076 Uiso 1 1 calc R U . . .
H28C H 0.926118 1.130497 0.774586 0.076 Uiso 1 1 calc R U . . .
C29 C 1.08174(15) 1.01464(14) 0.77707(14) 0.0463(4) Uani 1 1 d . . . . .
H29A H 1.043450 0.980185 0.708059 0.070 Uiso 1 1 calc R U . . .
H29B H 1.095253 0.970277 0.804927 0.070 Uiso 1 1 calc R U . . .
H29C H 1.159938 1.075905 0.801796 0.070 Uiso 1 1 calc R U . . .
C30 C 1.06168(16) 1.10263(13) 0.91062(13) 0.0467(4) Uani 1 1 d . . . . .
H30A H 1.133581 1.167063 0.930693 0.070 Uiso 1 1 calc R U . . .
H30B H 1.086715 1.064794 0.942400 0.070 Uiso 1 1 calc R U . . .
H30C H 1.005302 1.114624 0.927491 0.070 Uiso 1 1 calc R U . . .
C31 C 0.85182(13) 0.56006(11) 0.92603(10) 0.0305(3) Uani 1 1 d . . . . .
C32 C 0.93410(16) 0.55350(15) 0.88503(13) 0.0443(4) Uani 1 1 d . . . . .
H32A H 0.883594 0.504866 0.818240 0.066 Uiso 1 1 calc R U . . .
H32B H 0.985061 0.531863 0.920328 0.066 Uiso 1 1 calc R U . . .
H32C H 0.986166 0.619570 0.890344 0.066 Uiso 1 1 calc R U . . .
C33 C 0.93142(16) 0.63883(13) 1.02936(11) 0.0412(4) Uani 1 1 d . . . . .
H33A H 0.983527 0.703707 1.032657 0.062 Uiso 1 1 calc R U . . .
H33B H 0.982358 0.618168 1.066306 0.062 Uiso 1 1 calc R U . . .
H33C H 0.879333 0.645028 1.055263 0.062 Uiso 1 1 calc R U . . .
C34 C 0.77805(15) 0.45823(12) 0.92340(13) 0.0418(4) Uani 1 1 d . . . . .
H34A H 0.727599 0.406698 0.857731 0.063 Uiso 1 1 calc R U . . .
H34B H 0.725624 0.461457 0.950023 0.063 Uiso 1 1 calc R U . . .
H34C H 0.833619 0.441239 0.960768 0.063 Uiso 1 1 calc R U . . .
C35 C 0.43177(12) 0.48889(10) 0.72069(9) 0.0234(3) Uani 1 1 d . . . . .
C36 C 0.37281(12) 0.38597(10) 0.66646(10) 0.0264(3) Uani 1 1 d . . . . .
H36 H 0.417391 0.358856 0.650720 0.032 Uiso 1 1 calc R U . . .
C37 C 0.24915(12) 0.32151(10) 0.63459(10) 0.0282(3) Uani 1 1 d . . . . .
C38 C 0.18731(12) 0.36390(11) 0.66019(10) 0.0292(3) Uani 1 1 d . . . . .
H38 H 0.104344 0.321020 0.641381 0.035 Uiso 1 1 calc R U . . .
C39 C 0.24283(12) 0.46752(11) 0.71271(10) 0.0271(3) Uani 1 1 d . . . . .
C40 C 0.36482(12) 0.52924(10) 0.74102(9) 0.0254(3) Uani 1 1 d . . . . .
H40 H 0.403384 0.599824 0.774636 0.030 Uiso 1 1 calc R U . . .
C41 C 0.1879(2) 0.20826(19) 0.57575(18) 0.0385(4) Uani 0.918(3) 1 d D U P B 1
C42 C 0.2086(2) 0.18977(17) 0.49107(19) 0.0673(8) Uani 0.918(3) 1 d D U P B 1
H42A H 0.175835 0.117953 0.457419 0.101 Uiso 0.918(3) 1 calc R U P B 1
H42B H 0.296030 0.227516 0.513050 0.101 Uiso 0.918(3) 1 calc R U P B 1
H42C H 0.167097 0.211952 0.448248 0.101 Uiso 0.918(3) 1 calc R U P B 1
C43 C 0.2438(2) 0.16639(16) 0.6386(2) 0.0673(8) Uani 0.918(3) 1 d D U P B 1
H43A H 0.206334 0.094244 0.601935 0.101 Uiso 0.918(3) 1 calc R U P B 1
H43B H 0.229496 0.177541 0.692592 0.101 Uiso 0.918(3) 1 calc R U P B 1
H43C H 0.331664 0.200493 0.661608 0.101 Uiso 0.918(3) 1 calc R U P B 1
C44 C 0.05107(17) 0.15163(14) 0.53882(19) 0.0544(6) Uani 0.918(3) 1 d D U P B 1
H44A H 0.014106 0.180780 0.502094 0.082 Uiso 0.918(3) 1 calc R U P B 1
H44B H 0.035734 0.156872 0.592335 0.082 Uiso 0.918(3) 1 calc R U P B 1
H44C H 0.015382 0.080832 0.498279 0.082 Uiso 0.918(3) 1 calc R U P B 1
C41B C 0.189(2) 0.2082(19) 0.5854(16) 0.0385(4) Uani 0.082(3) 1 d D U P B 2
C42B C 0.081(2) 0.1746(18) 0.4915(17) 0.063(5) Uani 0.082(3) 1 d D U P B 2
H42D H 0.110044 0.202993 0.452798 0.095 Uiso 0.082(3) 1 calc R U P B 2
H42E H 0.029135 0.197944 0.503153 0.095 Uiso 0.082(3) 1 calc R U P B 2
H42F H 0.034075 0.101140 0.457989 0.095 Uiso 0.082(3) 1 calc R U P B 2
C43B C 0.2731(19) 0.1757(16) 0.5676(18) 0.055(4) Uani 0.082(3) 1 d D U P B 2
H43D H 0.226602 0.102927 0.528975 0.082 Uiso 0.082(3) 1 calc R U P B 2
H43E H 0.339534 0.192975 0.628235 0.082 Uiso 0.082(3) 1 calc R U P B 2
H43F H 0.306965 0.210133 0.534127 0.082 Uiso 0.082(3) 1 calc R U P B 2
C44B C 0.144(2) 0.1565(18) 0.6417(17) 0.065(5) Uani 0.082(3) 1 d D U P B 2
H44D H 0.055339 0.114436 0.606053 0.098 Uiso 0.082(3) 1 calc R U P B 2
H44E H 0.170218 0.207270 0.702740 0.098 Uiso 0.082(3) 1 calc R U P B 2
H44F H 0.178787 0.114484 0.652450 0.098 Uiso 0.082(3) 1 calc R U P B 2
C45 C 0.1847(14) 0.5122(14) 0.7544(10) 0.0368(4) Uani 0.173(8) 1 d D U P C 1
C46 C 0.2218(16) 0.5230(12) 0.8557(10) 0.047(3) Uani 0.173(8) 1 d D U P C 1
H46A H 0.174159 0.543802 0.877910 0.070 Uiso 0.173(8) 1 calc R U P C 1
H46B H 0.308676 0.573750 0.897239 0.070 Uiso 0.173(8) 1 calc R U P C 1
H46C H 0.206421 0.458500 0.856811 0.070 Uiso 0.173(8) 1 calc R U P C 1
C47 C 0.0480(12) 0.4428(13) 0.6970(15) 0.071(4) Uani 0.173(8) 1 d D U P C 1
H47A H 0.018405 0.443390 0.634764 0.107 Uiso 0.173(8) 1 calc R U P C 1
H47B H 0.010318 0.465586 0.730063 0.107 Uiso 0.173(8) 1 calc R U P C 1
H47C H 0.026744 0.374492 0.688964 0.107 Uiso 0.173(8) 1 calc R U P C 1
C48 C 0.219(2) 0.6161(14) 0.7572(15) 0.039(3) Uani 0.173(8) 1 d D U P C 1
H48A H 0.203748 0.612846 0.694406 0.058 Uiso 0.173(8) 1 calc R U P C 1
H48B H 0.304925 0.664239 0.803542 0.058 Uiso 0.173(8) 1 calc R U P C 1
H48C H 0.168863 0.637709 0.775266 0.058 Uiso 0.173(8) 1 calc R U P C 1
C45B C 0.1703(3) 0.5088(3) 0.7426(2) 0.0368(4) Uani 0.827(8) 1 d D U P C 2
C46B C 0.1574(5) 0.4782(4) 0.8200(3) 0.0689(11) Uani 0.827(8) 1 d D U P C 2
H46D H 0.117180 0.507182 0.844438 0.103 Uiso 0.827(8) 1 calc R U P C 2
H46E H 0.238336 0.502866 0.871641 0.103 Uiso 0.827(8) 1 calc R U P C 2
H46F H 0.108599 0.404830 0.793615 0.103 Uiso 0.827(8) 1 calc R U P C 2
C47B C 0.0430(2) 0.4648(2) 0.6619(2) 0.0470(7) Uani 0.827(8) 1 d D U P C 2
H47D H 0.048624 0.484208 0.611625 0.070 Uiso 0.827(8) 1 calc R U P C 2
H47E H -0.000544 0.490302 0.685438 0.070 Uiso 0.827(8) 1 calc R U P C 2
H47F H -0.001255 0.391422 0.636760 0.070 Uiso 0.827(8) 1 calc R U P C 2
C48B C 0.2374(4) 0.6232(3) 0.7815(4) 0.0616(13) Uani 0.827(8) 1 d D U P C 2
H48D H 0.260422 0.643455 0.736891 0.092 Uiso 0.827(8) 1 calc R U P C 2
H48E H 0.310804 0.652978 0.842610 0.092 Uiso 0.827(8) 1 calc R U P C 2
H48F H 0.184030 0.646354 0.790090 0.092 Uiso 0.827(8) 1 calc R U P C 2
C49 C 0.19321(16) 0.50942(17) 0.50384(13) 0.0494(5) Uani 1 1 d . . . . .
H49 H 0.175406 0.527093 0.553104 0.059 Uiso 1 1 calc R U . A 1
C50 C 0.16142(17) 0.41066(16) 0.45846(15) 0.0535(5) Uani 1 1 d . . . . .
H50 H 0.122500 0.361091 0.476551 0.064 Uiso 1 1 calc R U . A 1
C51 C 0.18776(18) 0.38589(15) 0.38603(14) 0.0524(5) Uani 1 1 d . . . . .
H51 H 0.166913 0.318980 0.354352 0.063 Uiso 1 1 calc R U . A 1
C52 C 0.24343(17) 0.45774(15) 0.36072(12) 0.0452(4) Uani 1 1 d . . . . .
H52 H 0.260697 0.440512 0.311032 0.054 Uiso 1 1 calc R U . A 1
C53 C 0.27492(17) 0.55531(15) 0.40669(13) 0.0453(4) Uani 1 1 d . . . . .
H53 H 0.314216 0.604806 0.388681 0.054 Uiso 1 1 calc R U . A 1
C54 C 0.24992(17) 0.58151(15) 0.47831(13) 0.0477(4) Uani 1 1 d . . . . .
H54 H 0.271644 0.648740 0.509786 0.057 Uiso 1 1 calc R U . A 1
C55 C 0.7394(3) 1.0879(2) 0.87659(15) 0.0592(9) Uani 0.691(6) 1 d G U P D 1
H55 H 0.729645 1.065637 0.814821 0.071 Uiso 0.691(6) 1 calc R U P D 1
C56 C 0.7550(3) 1.03425(19) 0.92915(18) 0.0552(8) Uani 0.691(6) 1 d G U P D 1
H56 H 0.755890 0.975369 0.903309 0.066 Uiso 0.691(6) 1 calc R U P D 1
C57 C 0.7693(4) 1.0668(2) 1.01952(17) 0.0770(11) Uani 0.691(6) 1 d G U P D 1
H57 H 0.779986 1.030140 1.055449 0.092 Uiso 0.691(6) 1 calc R U P D 1
C58 C 0.7681(4) 1.1529(2) 1.05733(18) 0.0806(11) Uani 0.691(6) 1 d G U P D 1
H58 H 0.777837 1.175179 1.119101 0.097 Uiso 0.691(6) 1 calc R U P D 1
C59 C 0.7525(3) 1.2066(2) 1.0048(2) 0.0680(10) Uani 0.691(6) 1 d G U P D 1
H59 H 0.751592 1.265449 1.030614 0.082 Uiso 0.691(6) 1 calc R U P D 1
C60 C 0.7382(3) 1.1740(2) 0.91440(19) 0.0586(9) Uani 0.691(6) 1 d G U P D 1
H60 H 0.727496 1.210680 0.878474 0.070 Uiso 0.691(6) 1 calc R U P D 1
C55B C 0.7571(8) 1.0715(7) 0.8954(6) 0.068(2) Uani 0.309(6) 1 d G U P D 2
H55B H 0.779841 1.051515 0.850128 0.082 Uiso 0.309(6) 1 calc R U P D 2
C56B C 0.7293(8) 1.0142(6) 0.9437(6) 0.087(2) Uani 0.309(6) 1 d G U P D 2
H56B H 0.733088 0.955138 0.931461 0.105 Uiso 0.309(6) 1 calc R U P D 2
C57B C 0.6959(9) 1.0435(6) 1.0099(5) 0.091(2) Uani 0.309(6) 1 d G U P D 2
H57B H 0.676964 1.004354 1.042967 0.109 Uiso 0.309(6) 1 calc R U P D 2
C58B C 0.6904(9) 1.1300(6) 1.0279(5) 0.0763(19) Uani 0.309(6) 1 d G U P D 2
H58B H 0.667594 1.149947 1.073142 0.092 Uiso 0.309(6) 1 calc R U P D 2
C59B C 0.7182(8) 1.1872(5) 0.9796(6) 0.074(2) Uani 0.309(6) 1 d G U P D 2
H59B H 0.714346 1.246324 0.991809 0.089 Uiso 0.309(6) 1 calc R U P D 2
C60B C 0.7515(8) 1.1580(7) 0.9133(5) 0.075(2) Uani 0.309(6) 1 d G U P D 2
H60B H 0.770470 1.197111 0.880303 0.090 Uiso 0.309(6) 1 calc R U P D 2
C61 C 0.5468(5) 0.7985(4) 1.0392(5) 0.0843(18) Uani 0.395(3) 1 d G U P E 1
H61 H 0.529154 0.849155 1.034258 0.101 Uiso 0.395(3) 1 calc R U P E 1
C62 C 0.5894(6) 0.7633(6) 0.9831(4) 0.0770(17) Uani 0.395(3) 1 d G U P E 1
H62 H 0.600892 0.789955 0.939876 0.092 Uiso 0.395(3) 1 calc R U P E 1
C63 C 0.6153(6) 0.6892(6) 0.9904(5) 0.083(2) Uani 0.395(3) 1 d G U P E 1
H63 H 0.644413 0.665190 0.952074 0.099 Uiso 0.395(3) 1 calc R U P E 1
C64 C 0.5985(6) 0.6503(5) 1.0537(5) 0.0868(18) Uani 0.395(3) 1 d G U P E 1
H64 H 0.616196 0.599625 1.058654 0.104 Uiso 0.395(3) 1 calc R U P E 1
C65 C 0.5559(6) 0.6854(6) 1.1098(4) 0.090(2) Uani 0.395(3) 1 d G U P E 1
H65 H 0.544459 0.658824 1.153036 0.108 Uiso 0.395(3) 1 calc R U P E 1
C66 C 0.5301(6) 0.7596(6) 1.1025(4) 0.0858(19) Uani 0.395(3) 1 d G U P E 1
H66 H 0.500937 0.783589 1.140840 0.103 Uiso 0.395(3) 1 calc R U P E 1
C61B C 0.5613(8) 0.8362(7) 0.9983(6) 0.085(2) Uani 0.229(3) 1 d G U P F 2
H61B H 0.557163 0.886349 0.978994 0.102 Uiso 0.229(3) 1 calc R U P F 2
C62B C 0.5993(10) 0.7777(9) 0.9585(7) 0.086(2) Uani 0.229(3) 1 d G U P F 2
H62B H 0.621218 0.787932 0.912055 0.104 Uiso 0.229(3) 1 calc R U P F 2
C63B C 0.6054(10) 0.7044(8) 0.9867(8) 0.082(2) Uani 0.229(3) 1 d G U P F 2
H63B H 0.631379 0.664410 0.959499 0.099 Uiso 0.229(3) 1 calc R U P F 2
C64B C 0.5734(10) 0.6895(7) 1.0546(7) 0.087(2) Uani 0.229(3) 1 d G U P F 2
H64B H 0.577485 0.639303 1.073884 0.105 Uiso 0.229(3) 1 calc R U P F 2
C65B C 0.5353(10) 0.7479(8) 1.0944(6) 0.085(2) Uani 0.229(3) 1 d G U P F 2
H65B H 0.513430 0.737719 1.140825 0.102 Uiso 0.229(3) 1 calc R U P F 2
C66B C 0.5293(9) 0.8213(8) 1.0662(7) 0.082(2) Uani 0.229(3) 1 d G U P F 2
H66B H 0.503268 0.861242 1.093381 0.098 Uiso 0.229(3) 1 calc R U P F 2
C61C C 0.5702(6) 0.7733(5) 1.0116(5) 0.0889(19) Uani 0.376(3) 1 d G U P G 3
H61C H 0.569011 0.817605 0.982982 0.107 Uiso 0.376(3) 1 calc R U P G 3
C62C C 0.6054(6) 0.7065(6) 0.9840(4) 0.0793(19) Uani 0.376(3) 1 d G U P G 3
H62C H 0.628407 0.705207 0.936471 0.095 Uiso 0.376(3) 1 calc R U P G 3
C63C C 0.6071(6) 0.6416(5) 1.0259(5) 0.0763(18) Uani 0.376(3) 1 d G U P G 3
H63C H 0.631219 0.595958 1.007048 0.092 Uiso 0.376(3) 1 calc R U P G 3
C64C C 0.5735(6) 0.6435(5) 1.0955(4) 0.0849(19) Uani 0.376(3) 1 d G U P G 3
H64C H 0.574635 0.599106 1.124137 0.102 Uiso 0.376(3) 1 calc R U P G 3
C65C C 0.5382(6) 0.7102(6) 1.1231(4) 0.0829(19) Uani 0.376(3) 1 d G U P G 3
H65C H 0.515237 0.711503 1.170649 0.100 Uiso 0.376(3) 1 calc R U P G 3
C66C C 0.5365(6) 0.7751(5) 1.0812(5) 0.085(2) Uani 0.376(3) 1 d G U P G 3
H66C H 0.512425 0.820754 1.100073 0.102 Uiso 0.376(3) 1 calc R U P G 3


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ca1 N1 2.3564(12) . ?
Ca1 C54 2.8588(18) . ?
Ca1 C53 2.8827(18) . ?
Ca1 C12 2.9137(13) . ?
Ca1 C49 2.9167(18) . ?
Ca1 C52 2.9782(17) . ?
Ca1 C35 2.9899(13) . ?
Ca1 C50 3.0117(19) . ?
Ca1 C51 3.0380(19) . ?
Ca1 C11 3.1446(14) . ?
Ca1 Ca1 3.4495(6) 2_666 ?
Ca1 H 2.26(2) . ?
Ca1B N1 2.110(6) . ?
Ca1B C53 2.564(6) . ?
Ca1B C54 2.611(6) . ?
Ca1B C1 2.761(6) . ?
Ca1B C12 3.060(6) . ?
Ca1B C52 3.070(6) . ?
Ca1B C13 3.123(7) . ?
Ca1B C49 3.136(6) . ?
Ca1B C2 3.158(6) . ?
Ca1B Ca1B 4.137(12) 2_666 ?
Ca1B H 1.84(2) . ?
N1 C12 1.3828(17) . ?
N1 C1 1.3906(17) . ?
C1 C2 1.4065(19) . ?
C1 C6 1.4226(18) . ?
C2 C3 1.3959(19) . ?
C2 C13 1.4881(18) . ?
C3 C4 1.4054(19) . ?
C3 H3 0.9500 . ?
C4 C5 1.389(2) . ?
C4 C27 1.538(2) . ?
C5 C6 1.3951(19) . ?
C5 H5 0.9500 . ?
C6 C7 1.4414(18) . ?
C7 C8 1.3896(18) . ?
C7 C12 1.4267(17) . ?
C8 C9 1.3972(19) . ?
C8 H8 0.9500 . ?
C9 C10 1.4037(18) . ?
C9 C31 1.5342(18) . ?
C10 C11 1.3954(18) . ?
C10 H10 0.9500 . ?
C11 C12 1.4107(18) . ?
C11 C35 1.4905(17) . ?
C13 C18 1.393(2) . ?
C13 C14 1.3954(19) . ?
C14 C15 1.393(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.398(2) . ?
C15 C19 1.531(2) . ?
C16 C17 1.399(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.3976(19) . ?
C17 C23 1.544(2) . ?
C18 H18 0.9500 . ?
C19 C20 1.532(3) . ?
C19 C22 1.533(2) . ?
C19 C21 1.536(3) . ?
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 C26 1.516(3) . ?
C23 C24 1.532(2) . ?
C23 C25 1.544(3) . ?
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 C29 1.534(2) . ?
C27 C28 1.535(2) . ?
C27 C30 1.537(2) . ?
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 C34 1.529(2) . ?
C31 C33 1.531(2) . ?
C31 C32 1.535(2) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.3932(19) . ?
C35 C40 1.4019(18) . ?
C36 C37 1.4023(19) . ?
C36 H36 0.9500 . ?
C37 C38 1.393(2) . ?
C37 C41B 1.52(2) . ?
C37 C41 1.537(3) . ?
C38 C39 1.404(2) . ?
C38 H38 0.9500 . ?
C39 C40 1.3905(19) . ?
C39 C45 1.50(2) . ?
C39 C45B 1.547(4) . ?
C40 H40 0.9500 . ?
C41 C42 1.522(4) . ?
C41 C44 1.524(3) . ?
C41 C43 1.525(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 . ?
C41B C42B 1.521(11) . ?
C41B C43B 1.524(10) . ?
C41B C44B 1.525(10) . ?
C42B H42D 0.9800 . ?
C42B H42E 0.9800 . ?
C42B H42F 0.9800 . ?
C43B H43D 0.9800 . ?
C43B H43E 0.9800 . ?
C43B H43F 0.9800 . ?
C44B H44D 0.9800 . ?
C44B H44E 0.9800 . ?
C44B H44F 0.9800 . ?
C45 C47 1.510(9) . ?
C45 C48 1.531(9) . ?
C45 C46 1.531(9) . ?
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 . ?
C45B C47B 1.520(3) . ?
C45B C48B 1.528(3) . ?
C45B C46B 1.529(4) . ?
C46B H46D 0.9800 . ?
C46B H46E 0.9800 . ?
C46B H46F 0.9800 . ?
C47B H47D 0.9800 . ?
C47B H47E 0.9800 . ?
C47B H47F 0.9800 . ?
C48B H48D 0.9800 . ?
C48B H48E 0.9800 . ?
C48B H48F 0.9800 . ?
C49 C54 1.373(3) . ?
C49 C50 1.393(3) . ?
C49 H49 0.9500 . ?
C50 C51 1.395(3) . ?
C50 H50 0.9500 . ?
C51 C52 1.363(3) . ?
C51 H51 0.9500 . ?
C52 C53 1.380(3) . ?
C52 H52 0.9500 . ?
C53 C54 1.374(3) . ?
C53 H53 0.9500 . ?
C54 H54 0.9500 . ?
C55 C56 1.3900 . ?
C55 C60 1.3900 . ?
C55 H55 0.9500 . ?
C56 C57 1.3900 . ?
C56 H56 0.9500 . ?
C57 C58 1.3900 . ?
C57 H57 0.9500 . ?
C58 C59 1.3900 . ?
C58 H58 0.9500 . ?
C59 C60 1.3900 . ?
C59 H59 0.9500 . ?
C60 H60 0.9500 . ?
C55B C56B 1.3900 . ?
C55B C60B 1.3900 . ?
C55B H55B 0.9500 . ?
C56B C57B 1.3900 . ?
C56B H56B 0.9500 . ?
C57B C58B 1.3900 . ?
C57B H57B 0.9500 . ?
C58B C59B 1.3900 . ?
C58B H58B 0.9500 . ?
C59B C60B 1.3900 . ?
C59B H59B 0.9500 . ?
C60B H60B 0.9500 . ?
C61 C62 1.3900 . ?
C61 C66 1.3900 . ?
C61 H61 0.9500 . ?
C62 C63 1.3900 . ?
C62 H62 0.9500 . ?
C63 C64 1.3900 . ?
C63 H63 0.9500 . ?
C64 C65 1.3900 . ?
C64 H64 0.9500 . ?
C65 C66 1.3900 . ?
C65 H65 0.9500 . ?
C66 H66 0.9500 . ?
C61B C62B 1.3900 . ?
C61B C66B 1.3900 . ?
C61B H61B 0.9500 . ?
C62B C63B 1.3900 . ?
C62B H62B 0.9500 . ?
C63B C64B 1.3900 . ?
C63B H63B 0.9500 . ?
C64B C65B 1.3900 . ?
C64B H64B 0.9500 . ?
C65B C66B 1.3900 . ?
C65B H65B 0.9500 . ?
C66B H66B 0.9500 . ?
C61C C62C 1.3900 . ?
C61C C66C 1.3900 . ?
C61C H61C 0.9500 . ?
C62C C63C 1.3900 . ?
C62C H62C 0.9500 . ?
C63C C64C 1.3900 . ?
C63C H63C 0.9500 . ?
C64C C65C 1.3900 . ?
C64C H64C 0.9500 . ?
C65C C66C 1.3900 . ?
C65C H65C 0.9500 . ?
C66C H66C 0.9500 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 Ca1 C54 98.73(5) . . ?
N1 Ca1 C53 115.97(5) . . ?
C54 Ca1 C53 27.70(6) . . ?
N1 Ca1 C12 27.95(4) . . ?
C54 Ca1 C12 123.65(5) . . ?
C53 Ca1 C12 143.89(5) . . ?
N1 Ca1 C49 104.54(5) . . ?
C54 Ca1 C49 27.48(6) . . ?
C53 Ca1 C49 48.24(6) . . ?
C12 Ca1 C49 119.91(5) . . ?
N1 Ca1 C52 143.13(5) . . ?
C54 Ca1 C52 48.33(5) . . ?
C53 Ca1 C52 27.17(5) . . ?
C12 Ca1 C52 171.05(5) . . ?
C49 Ca1 C52 55.54(5) . . ?
N1 Ca1 C35 69.11(4) . . ?
C54 Ca1 C35 112.30(5) . . ?
C53 Ca1 C35 137.22(5) . . ?
C12 Ca1 C35 51.13(4) . . ?
C49 Ca1 C35 88.97(5) . . ?
C52 Ca1 C35 132.55(5) . . ?
N1 Ca1 C50 128.04(6) . . ?
C54 Ca1 C50 48.31(6) . . ?
C53 Ca1 C50 55.78(5) . . ?
C12 Ca1 C50 133.19(5) . . ?
C49 Ca1 C50 27.13(6) . . ?
C52 Ca1 C50 46.97(6) . . ?
C35 Ca1 C50 86.70(5) . . ?
N1 Ca1 C51 151.95(5) . . ?
C54 Ca1 C51 55.96(6) . . ?
C53 Ca1 C51 47.34(5) . . ?
C12 Ca1 C51 157.74(5) . . ?
C49 Ca1 C51 47.49(6) . . ?
C52 Ca1 C51 26.16(6) . . ?
C35 Ca1 C51 106.95(5) . . ?
C50 Ca1 C51 26.65(6) . . ?
N1 Ca1 C11 51.86(4) . . ?
C54 Ca1 C11 130.89(5) . . ?
C53 Ca1 C11 158.54(5) . . ?
C12 Ca1 C11 26.58(3) . . ?
C49 Ca1 C11 113.55(5) . . ?
C52 Ca1 C11 159.54(5) . . ?
C35 Ca1 C11 27.98(3) . . ?
C50 Ca1 C11 114.68(5) . . ?
C51 Ca1 C11 133.38(5) . . ?
N1 Ca1 Ca1 118.39(3) . 2_666 ?
C54 Ca1 Ca1 123.26(4) . 2_666 ?
C53 Ca1 Ca1 95.57(4) . 2_666 ?
C12 Ca1 Ca1 105.96(3) . 2_666 ?
C49 Ca1 Ca1 134.02(4) . 2_666 ?
C52 Ca1 Ca1 79.44(4) . 2_666 ?
C35 Ca1 Ca1 120.11(3) . 2_666 ?
C50 Ca1 Ca1 113.55(5) . 2_666 ?
C51 Ca1 Ca1 88.11(5) . 2_666 ?
C11 Ca1 Ca1 105.84(3) . 2_666 ?
N1 Ca1 H 97.6(6) . . ?
C54 Ca1 H 98.6(6) . . ?
C53 Ca1 H 75.1(6) . . ?
C12 Ca1 H 103.7(6) . . ?
C49 Ca1 H 123.3(6) . . ?
C52 Ca1 H 75.7(6) . . ?
C35 Ca1 H 147.6(6) . . ?
C50 Ca1 H 122.6(6) . . ?
C51 Ca1 H 98.1(6) . . ?
C11 Ca1 H 121.1(6) . . ?
Ca1 Ca1 H 39.5(6) 2_666 . ?
N1 Ca1B C53 144.3(3) . . ?
N1 Ca1B C54 114.1(3) . . ?
C53 Ca1B C54 30.79(9) . . ?
N1 Ca1B C1 29.49(9) . . ?
C53 Ca1B C1 141.8(3) . . ?
C54 Ca1B C1 122.7(2) . . ?
N1 Ca1B C12 22.79(9) . . ?
C53 Ca1B C12 156.8(3) . . ?
C54 Ca1B C12 127.4(2) . . ?
C1 Ca1B C12 43.80(9) . . ?
N1 Ca1B C52 155.4(3) . . ?
C53 Ca1B C52 26.45(8) . . ?
C54 Ca1B C52 48.99(11) . . ?
C1 Ca1B C52 168.0(3) . . ?
C12 Ca1B C52 146.8(2) . . ?
N1 Ca1B C13 69.24(17) . . ?
C53 Ca1B C13 91.2(2) . . ?
C54 Ca1B C13 80.77(17) . . ?
C1 Ca1B C13 50.72(11) . . ?
C12 Ca1B C13 90.80(16) . . ?
C52 Ca1B C13 117.3(2) . . ?
N1 Ca1B C49 104.1(2) . . ?
C53 Ca1B C49 47.85(12) . . ?
C54 Ca1B C49 25.61(8) . . ?
C1 Ca1B C49 125.0(2) . . ?
C12 Ca1B C49 109.06(19) . . ?
C52 Ca1B C49 52.53(11) . . ?
C13 Ca1B C49 98.63(18) . . ?
N1 Ca1B C2 52.69(14) . . ?
C53 Ca1B C2 117.4(2) . . ?
C54 Ca1B C2 107.5(2) . . ?
C1 Ca1B C2 26.42(7) . . ?
C12 Ca1B C2 70.07(13) . . ?
C52 Ca1B C2 142.0(2) . . ?
C13 Ca1B C2 27.40(6) . . ?
C49 Ca1B C2 121.6(2) . . ?
N1 Ca1B Ca1B 114.8(3) . 2_666 ?
C53 Ca1B Ca1B 97.6(2) . 2_666 ?
C54 Ca1B Ca1B 120.4(3) . 2_666 ?
C1 Ca1B Ca1B 116.8(2) . 2_666 ?
C12 Ca1B Ca1B 92.6(2) . 2_666 ?
C52 Ca1B Ca1B 72.88(17) . 2_666 ?
C13 Ca1B Ca1B 148.6(3) . 2_666 ?
C49 Ca1B Ca1B 109.6(2) . 2_666 ?
C2 Ca1B Ca1B 128.7(3) . 2_666 ?
N1 Ca1B H 123.1(8) . . ?
C53 Ca1B H 90.7(7) . . ?
C54 Ca1B H 121.4(7) . . ?
C1 Ca1B H 103.1(7) . . ?
C12 Ca1B H 110.7(7) . . ?
C52 Ca1B H 79.0(7) . . ?
C13 Ca1B H 107.6(7) . . ?
C49 Ca1B H 131.4(8) . . ?
C2 Ca1B H 97.7(7) . . ?
Ca1B Ca1B H 42.6(7) 2_666 . ?
C12 N1 C1 104.24(10) . . ?
C12 N1 Ca1B 121.0(2) . . ?
C1 N1 Ca1B 102.2(2) . . ?
C12 N1 Ca1 99.05(8) . . ?
C1 N1 Ca1 125.51(9) . . ?
N1 C1 C2 128.50(12) . . ?
N1 C1 C6 112.52(11) . . ?
C2 C1 C6 118.94(12) . . ?
N1 C1 Ca1B 48.31(15) . . ?
C2 C1 Ca1B 92.73(16) . . ?
C6 C1 Ca1B 131.74(16) . . ?
C3 C2 C1 117.74(12) . . ?
C3 C2 C13 119.23(12) . . ?
C1 C2 C13 122.79(12) . . ?
C3 C2 Ca1B 145.80(14) . . ?
C1 C2 Ca1B 60.86(14) . . ?
C13 C2 Ca1B 75.01(14) . . ?
C2 C3 C4 123.91(13) . . ?
C2 C3 H3 118.0 . . ?
C4 C3 H3 118.0 . . ?
C5 C4 C3 117.72(13) . . ?
C5 C4 C27 119.43(13) . . ?
C3 C4 C27 122.75(13) . . ?
C4 C5 C6 120.22(13) . . ?
C4 C5 H5 119.9 . . ?
C6 C5 H5 119.9 . . ?
C5 C6 C1 121.43(12) . . ?
C5 C6 C7 133.13(12) . . ?
C1 C6 C7 105.41(11) . . ?
C8 C7 C12 121.09(12) . . ?
C8 C7 C6 133.81(12) . . ?
C12 C7 C6 105.01(11) . . ?
C7 C8 C9 120.05(12) . . ?
C7 C8 H8 120.0 . . ?
C9 C8 H8 120.0 . . ?
C8 C9 C10 118.31(12) . . ?
C8 C9 C31 119.57(12) . . ?
C10 C9 C31 122.11(12) . . ?
C11 C10 C9 123.43(13) . . ?
C11 C10 H10 118.3 . . ?
C9 C10 H10 118.3 . . ?
C10 C11 C12 117.72(12) . . ?
C10 C11 C35 119.27(12) . . ?
C12 C11 C35 122.88(11) . . ?
C10 C11 Ca1 142.49(9) . . ?
C12 C11 Ca1 67.54(7) . . ?
C35 C11 Ca1 70.23(7) . . ?
N1 C12 C11 127.72(12) . . ?
N1 C12 C7 112.82(11) . . ?
C11 C12 C7 119.34(12) . . ?
N1 C12 Ca1 53.00(6) . . ?
C11 C12 Ca1 85.88(8) . . ?
C7 C12 Ca1 135.02(9) . . ?
N1 C12 Ca1B 36.22(13) . . ?
C11 C12 Ca1B 105.99(15) . . ?
C7 C12 Ca1B 122.15(15) . . ?
C18 C13 C14 119.34(12) . . ?
C18 C13 C2 122.05(12) . . ?
C14 C13 C2 118.35(12) . . ?
C18 C13 Ca1B 89.39(14) . . ?
C14 C13 Ca1B 108.67(15) . . ?
C2 C13 Ca1B 77.59(13) . . ?
C15 C14 C13 121.26(13) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C14 C15 C16 117.70(13) . . ?
C14 C15 C19 122.24(14) . . ?
C16 C15 C19 120.05(13) . . ?
C15 C16 C17 122.86(13) . . ?
C15 C16 H16 118.6 . . ?
C17 C16 H16 118.6 . . ?
C18 C17 C16 117.42(13) . . ?
C18 C17 C23 122.89(13) . . ?
C16 C17 C23 119.62(13) . . ?
C13 C18 C17 121.38(13) . . ?
C13 C18 H18 119.3 . . ?
C17 C18 H18 119.3 . . ?
C15 C19 C20 112.33(13) . . ?
C15 C19 C22 109.61(14) . . ?
C20 C19 C22 107.92(16) . . ?
C15 C19 C21 109.09(14) . . ?
C20 C19 C21 108.42(16) . . ?
C22 C19 C21 109.43(15) . . ?
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 . . ?
C26 C23 C24 109.51(15) . . ?
C26 C23 C17 112.37(13) . . ?
C24 C23 C17 110.72(14) . . ?
C26 C23 C25 107.68(16) . . ?
C24 C23 C25 106.97(15) . . ?
C17 C23 C25 109.40(13) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C29 C27 C28 108.29(15) . . ?
C29 C27 C30 109.62(14) . . ?
C28 C27 C30 107.99(15) . . ?
C29 C27 C4 109.90(13) . . ?
C28 C27 C4 112.24(13) . . ?
C30 C27 C4 108.76(13) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C34 C31 C33 108.46(13) . . ?
C34 C31 C9 112.21(12) . . ?
C33 C31 C9 109.62(12) . . ?
C34 C31 C32 108.52(14) . . ?
C33 C31 C32 109.11(14) . . ?
C9 C31 C32 108.87(12) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C40 119.16(12) . . ?
C36 C35 C11 121.19(12) . . ?
C40 C35 C11 119.43(12) . . ?
C36 C35 Ca1 93.79(8) . . ?
C40 C35 Ca1 99.07(8) . . ?
C11 C35 Ca1 81.79(7) . . ?
C35 C36 C37 121.48(12) . . ?
C35 C36 H36 119.3 . . ?
C37 C36 H36 119.3 . . ?
C38 C37 C36 117.56(13) . . ?
C38 C37 C41B 121.0(8) . . ?
C36 C37 C41B 121.0(8) . . ?
C38 C37 C41 122.60(14) . . ?
C36 C37 C41 119.82(14) . . ?
C37 C38 C39 122.56(13) . . ?
C37 C38 H38 118.7 . . ?
C39 C38 H38 118.7 . . ?
C40 C39 C38 118.11(12) . . ?
C40 C39 C45 118.0(6) . . ?
C38 C39 C45 123.0(6) . . ?
C40 C39 C45B 122.05(17) . . ?
C38 C39 C45B 119.73(17) . . ?
C39 C40 C35 121.01(13) . . ?
C39 C40 H40 119.5 . . ?
C35 C40 H40 119.5 . . ?
C42 C41 C44 108.1(2) . . ?
C42 C41 C43 109.6(2) . . ?
C44 C41 C43 108.2(2) . . ?
C42 C41 C37 110.11(19) . . ?
C44 C41 C37 112.50(18) . . ?
C43 C41 C37 108.39(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 . . ?
C42B C41B C37 105.0(15) . . ?
C42B C41B C43B 109.7(14) . . ?
C37 C41B C43B 113.5(15) . . ?
C42B C41B C44B 109.2(14) . . ?
C37 C41B C44B 112.1(16) . . ?
C43B C41B C44B 107.2(14) . . ?
C41B C42B H42D 109.5 . . ?
C41B C42B H42E 109.5 . . ?
H42D C42B H42E 109.5 . . ?
C41B C42B H42F 109.5 . . ?
H42D C42B H42F 109.5 . . ?
H42E C42B H42F 109.5 . . ?
C41B C43B H43D 109.5 . . ?
C41B C43B H43E 109.5 . . ?
H43D C43B H43E 109.5 . . ?
C41B C43B H43F 109.5 . . ?
H43D C43B H43F 109.5 . . ?
H43E C43B H43F 109.5 . . ?
C41B C44B H44D 109.5 . . ?
C41B C44B H44E 109.5 . . ?
H44D C44B H44E 109.5 . . ?
C41B C44B H44F 109.5 . . ?
H44D C44B H44F 109.5 . . ?
H44E C44B H44F 109.5 . . ?
C39 C45 C47 109.2(12) . . ?
C39 C45 C48 112.3(15) . . ?
C47 C45 C48 109.4(12) . . ?
C39 C45 C46 111.4(12) . . ?
C47 C45 C46 106.7(11) . . ?
C48 C45 C46 107.7(11) . . ?
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 . . ?
C47B C45B C48B 108.7(3) . . ?
C47B C45B C46B 107.8(3) . . ?
C48B C45B C46B 109.5(3) . . ?
C47B C45B C39 112.8(3) . . ?
C48B C45B C39 111.2(3) . . ?
C46B C45B C39 106.7(3) . . ?
C45B C46B H46D 109.5 . . ?
C45B C46B H46E 109.5 . . ?
H46D C46B H46E 109.5 . . ?
C45B C46B H46F 109.5 . . ?
H46D C46B H46F 109.5 . . ?
H46E C46B H46F 109.5 . . ?
C45B C47B H47D 109.5 . . ?
C45B C47B H47E 109.5 . . ?
H47D C47B H47E 109.5 . . ?
C45B C47B H47F 109.5 . . ?
H47D C47B H47F 109.5 . . ?
H47E C47B H47F 109.5 . . ?
C45B C48B H48D 109.5 . . ?
C45B C48B H48E 109.5 . . ?
H48D C48B H48E 109.5 . . ?
C45B C48B H48F 109.5 . . ?
H48D C48B H48F 109.5 . . ?
H48E C48B H48F 109.5 . . ?
C54 C49 C50 120.88(18) . . ?
C54 C49 Ca1 73.91(10) . . ?
C50 C49 Ca1 80.24(11) . . ?
C54 C49 Ca1B 55.28(16) . . ?
C50 C49 Ca1B 96.28(16) . . ?
C54 C49 H49 119.6 . . ?
C50 C49 H49 119.6 . . ?
Ca1 C49 H49 116.9 . . ?
C49 C50 C51 118.83(18) . . ?
C49 C50 Ca1 72.64(10) . . ?
C51 C50 Ca1 77.72(11) . . ?
C49 C50 H50 120.6 . . ?
C51 C50 H50 120.6 . . ?
Ca1 C50 H50 120.1 . . ?
C52 C51 C50 119.94(18) . . ?
C52 C51 Ca1 74.47(11) . . ?
C50 C51 Ca1 75.62(11) . . ?
C52 C51 H51 120.0 . . ?
C50 C51 H51 120.0 . . ?
Ca1 C51 H51 121.0 . . ?
C51 C52 C53 120.53(18) . . ?
C51 C52 Ca1 79.37(11) . . ?
C53 C52 Ca1 72.56(10) . . ?
C51 C52 Ca1B 98.09(17) . . ?
C53 C52 Ca1B 55.89(15) . . ?
C51 C52 H52 119.7 . . ?
C53 C52 H52 119.7 . . ?
Ca1 C52 H52 119.2 . . ?
C54 C53 C52 120.57(18) . . ?
C54 C53 Ca1B 76.48(17) . . ?
C52 C53 Ca1B 97.66(18) . . ?
C54 C53 Ca1 75.18(10) . . ?
C52 C53 Ca1 80.27(10) . . ?
C54 C53 H53 119.7 . . ?
C52 C53 H53 119.7 . . ?
Ca1 C53 H53 115.4 . . ?
C49 C54 C53 119.25(18) . . ?
C49 C54 Ca1B 99.12(19) . . ?
C53 C54 Ca1B 72.74(17) . . ?
C49 C54 Ca1 78.61(11) . . ?
C53 C54 Ca1 77.12(11) . . ?
C49 C54 H54 120.4 . . ?
C53 C54 H54 120.4 . . ?
Ca1 C54 H54 114.6 . . ?
C56 C55 C60 120.0 . . ?
C56 C55 H55 120.0 . . ?
C60 C55 H55 120.0 . . ?
C57 C56 C55 120.0 . . ?
C57 C56 H56 120.0 . . ?
C55 C56 H56 120.0 . . ?
C56 C57 C58 120.0 . . ?
C56 C57 H57 120.0 . . ?
C58 C57 H57 120.0 . . ?
C59 C58 C57 120.0 . . ?
C59 C58 H58 120.0 . . ?
C57 C58 H58 120.0 . . ?
C58 C59 C60 120.0 . . ?
C58 C59 H59 120.0 . . ?
C60 C59 H59 120.0 . . ?
C59 C60 C55 120.0 . . ?
C59 C60 H60 120.0 . . ?
C55 C60 H60 120.0 . . ?
C56B C55B C60B 120.0 . . ?
C56B C55B H55B 120.0 . . ?
C60B C55B H55B 120.0 . . ?
C55B C56B C57B 120.0 . . ?
C55B C56B H56B 120.0 . . ?
C57B C56B H56B 120.0 . . ?
C56B C57B C58B 120.0 . . ?
C56B C57B H57B 120.0 . . ?
C58B C57B H57B 120.0 . . ?
C57B C58B C59B 120.0 . . ?
C57B C58B H58B 120.0 . . ?
C59B C58B H58B 120.0 . . ?
C60B C59B C58B 120.0 . . ?
C60B C59B H59B 120.0 . . ?
C58B C59B H59B 120.0 . . ?
C59B C60B C55B 120.0 . . ?
C59B C60B H60B 120.0 . . ?
C55B C60B H60B 120.0 . . ?
C62 C61 C66 120.0 . . ?
C62 C61 H61 120.0 . . ?
C66 C61 H61 120.0 . . ?
C63 C62 C61 120.0 . . ?
C63 C62 H62 120.0 . . ?
C61 C62 H62 120.0 . . ?
C62 C63 C64 120.0 . . ?
C62 C63 H63 120.0 . . ?
C64 C63 H63 120.0 . . ?
C65 C64 C63 120.0 . . ?
C65 C64 H64 120.0 . . ?
C63 C64 H64 120.0 . . ?
C64 C65 C66 120.0 . . ?
C64 C65 H65 120.0 . . ?
C66 C65 H65 120.0 . . ?
C65 C66 C61 120.0 . . ?
C65 C66 H66 120.0 . . ?
C61 C66 H66 120.0 . . ?
C62B C61B C66B 120.0 . . ?
C62B C61B H61B 120.0 . . ?
C66B C61B H61B 120.0 . . ?
C63B C62B C61B 120.0 . . ?
C63B C62B H62B 120.0 . . ?
C61B C62B H62B 120.0 . . ?
C64B C63B C62B 120.0 . . ?
C64B C63B H63B 120.0 . . ?
C62B C63B H63B 120.0 . . ?
C63B C64B C65B 120.0 . . ?
C63B C64B H64B 120.0 . . ?
C65B C64B H64B 120.0 . . ?
C66B C65B C64B 120.0 . . ?
C66B C65B H65B 120.0 . . ?
C64B C65B H65B 120.0 . . ?
C65B C66B C61B 120.0 . . ?
C65B C66B H66B 120.0 . . ?
C61B C66B H66B 120.0 . . ?
C62C C61C C66C 120.0 . . ?
C62C C61C H61C 120.0 . . ?
C66C C61C H61C 120.0 . . ?
C61C C62C C63C 120.0 . . ?
C61C C62C H62C 120.0 . . ?
C63C C62C H62C 120.0 . . ?
C64C C63C C62C 120.0 . . ?
C64C C63C H63C 120.0 . . ?
C62C C63C H63C 120.0 . . ?
C63C C64C C65C 120.0 . . ?
C63C C64C H64C 120.0 . . ?
C65C C64C H64C 120.0 . . ?
C66C C65C C64C 120.0 . . ?
C66C C65C H65C 120.0 . . ?
C64C C65C H65C 120.0 . . ?
C65C C66C C61C 120.0 . . ?
C65C C66C H66C 120.0 . . ?
C61C C66C H66C 120.0 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C12 N1 C1 C2 177.92(13) . . . . ?
Ca1B N1 C1 C2 51.2(2) . . . . ?
Ca1 N1 C1 C2 65.57(17) . . . . ?
C12 N1 C1 C6 0.18(15) . . . . ?
Ca1B N1 C1 C6 -126.6(2) . . . . ?
Ca1 N1 C1 C6 -112.18(11) . . . . ?
C12 N1 C1 Ca1B 126.7(2) . . . . ?
N1 C1 C2 C3 -176.58(13) . . . . ?
C6 C1 C2 C3 1.03(19) . . . . ?
Ca1B C1 C2 C3 -140.96(16) . . . . ?
N1 C1 C2 C13 9.0(2) . . . . ?
C6 C1 C2 C13 -173.35(12) . . . . ?
Ca1B C1 C2 C13 44.65(18) . . . . ?
N1 C1 C2 Ca1B -35.62(17) . . . . ?
C6 C1 C2 Ca1B 141.99(18) . . . . ?
C1 C2 C3 C4 -1.8(2) . . . . ?
C13 C2 C3 C4 172.83(13) . . . . ?
Ca1B C2 C3 C4 -79.9(3) . . . . ?
C2 C3 C4 C5 1.0(2) . . . . ?
C2 C3 C4 C27 -175.36(13) . . . . ?
C3 C4 C5 C6 0.5(2) . . . . ?
C27 C4 C5 C6 176.97(13) . . . . ?
C4 C5 C6 C1 -1.2(2) . . . . ?
C4 C5 C6 C7 176.71(14) . . . . ?
N1 C1 C6 C5 178.35(12) . . . . ?
C2 C1 C6 C5 0.4(2) . . . . ?
Ca1B C1 C6 C5 124.9(2) . . . . ?
N1 C1 C6 C7 -0.04(15) . . . . ?
C2 C1 C6 C7 -178.02(12) . . . . ?
Ca1B C1 C6 C7 -53.5(2) . . . . ?
C5 C6 C7 C8 -1.8(3) . . . . ?
C1 C6 C7 C8 176.31(15) . . . . ?
C5 C6 C7 C12 -178.23(15) . . . . ?
C1 C6 C7 C12 -0.12(14) . . . . ?
C12 C7 C8 C9 2.2(2) . . . . ?
C6 C7 C8 C9 -173.81(14) . . . . ?
C7 C8 C9 C10 -1.5(2) . . . . ?
C7 C8 C9 C31 177.77(12) . . . . ?
C8 C9 C10 C11 -0.9(2) . . . . ?
C31 C9 C10 C11 179.87(13) . . . . ?
C9 C10 C11 C12 2.5(2) . . . . ?
C9 C10 C11 C35 -173.50(12) . . . . ?
C9 C10 C11 Ca1 91.14(18) . . . . ?
C1 N1 C12 C11 -176.18(13) . . . . ?
Ca1B N1 C12 C11 -62.2(3) . . . . ?
Ca1 N1 C12 C11 -45.85(15) . . . . ?
C1 N1 C12 C7 -0.26(15) . . . . ?
Ca1B N1 C12 C7 113.7(2) . . . . ?
Ca1 N1 C12 C7 130.07(10) . . . . ?
C1 N1 C12 Ca1 -130.33(10) . . . . ?
C1 N1 C12 Ca1B -114.0(2) . . . . ?
C10 C11 C12 N1 173.87(13) . . . . ?
C35 C11 C12 N1 -10.3(2) . . . . ?
Ca1 C11 C12 N1 35.07(12) . . . . ?
C10 C11 C12 C7 -1.82(19) . . . . ?
C35 C11 C12 C7 174.05(12) . . . . ?
Ca1 C11 C12 C7 -140.62(12) . . . . ?
C10 C11 C12 Ca1 138.81(11) . . . . ?
C35 C11 C12 Ca1 -45.33(12) . . . . ?
C10 C11 C12 Ca1B 140.94(16) . . . . ?
C35 C11 C12 Ca1B -43.20(18) . . . . ?
C8 C7 C12 N1 -176.75(12) . . . . ?
C6 C7 C12 N1 0.24(15) . . . . ?
C8 C7 C12 C11 -0.45(19) . . . . ?
C6 C7 C12 C11 176.54(12) . . . . ?
C8 C7 C12 Ca1 -116.92(13) . . . . ?
C6 C7 C12 Ca1 60.07(15) . . . . ?
C8 C7 C12 Ca1B -137.04(18) . . . . ?
C6 C7 C12 Ca1B 39.95(19) . . . . ?
C3 C2 C13 C18 64.91(18) . . . . ?
C1 C2 C13 C18 -120.78(15) . . . . ?
Ca1B C2 C13 C18 -81.33(16) . . . . ?
C3 C2 C13 C14 -109.07(15) . . . . ?
C1 C2 C13 C14 65.24(18) . . . . ?
Ca1B C2 C13 C14 104.69(16) . . . . ?
C3 C2 C13 Ca1B 146.24(17) . . . . ?
C1 C2 C13 Ca1B -39.45(16) . . . . ?
C18 C13 C14 C15 -1.8(2) . . . . ?
C2 C13 C14 C15 172.32(13) . . . . ?
Ca1B C13 C14 C15 -102.01(18) . . . . ?
C13 C14 C15 C16 2.4(2) . . . . ?
C13 C14 C15 C19 -176.34(13) . . . . ?
C14 C15 C16 C17 -1.2(2) . . . . ?
C19 C15 C16 C17 177.55(14) . . . . ?
C15 C16 C17 C18 -0.5(2) . . . . ?
C15 C16 C17 C23 -177.53(14) . . . . ?
C14 C13 C18 C17 0.0(2) . . . . ?
C2 C13 C18 C17 -173.94(13) . . . . ?
Ca1B C13 C18 C17 111.15(17) . . . . ?
C16 C17 C18 C13 1.2(2) . . . . ?
C23 C17 C18 C13 178.05(13) . . . . ?
C14 C15 C19 C20 6.3(2) . . . . ?
C16 C15 C19 C20 -172.44(16) . . . . ?
C14 C15 C19 C22 126.22(17) . . . . ?
C16 C15 C19 C22 -52.5(2) . . . . ?
C14 C15 C19 C21 -113.99(17) . . . . ?
C16 C15 C19 C21 67.31(19) . . . . ?
C18 C17 C23 C26 8.0(2) . . . . ?
C16 C17 C23 C26 -175.20(15) . . . . ?
C18 C17 C23 C24 130.78(16) . . . . ?
C16 C17 C23 C24 -52.4(2) . . . . ?
C18 C17 C23 C25 -111.58(18) . . . . ?
C16 C17 C23 C25 65.25(19) . . . . ?
C5 C4 C27 C29 62.36(18) . . . . ?
C3 C4 C27 C29 -121.33(16) . . . . ?
C5 C4 C27 C28 -177.06(15) . . . . ?
C3 C4 C27 C28 -0.8(2) . . . . ?
C5 C4 C27 C30 -57.64(19) . . . . ?
C3 C4 C27 C30 118.66(16) . . . . ?
C8 C9 C31 C34 178.40(14) . . . . ?
C10 C9 C31 C34 -2.3(2) . . . . ?
C8 C9 C31 C33 57.83(18) . . . . ?
C10 C9 C31 C33 -122.91(15) . . . . ?
C8 C9 C31 C32 -61.46(17) . . . . ?
C10 C9 C31 C32 117.80(15) . . . . ?
C10 C11 C35 C36 -50.42(18) . . . . ?
C12 C11 C35 C36 133.78(14) . . . . ?
Ca1 C11 C35 C36 89.47(12) . . . . ?
C10 C11 C35 C40 124.27(14) . . . . ?
C12 C11 C35 C40 -51.53(18) . . . . ?
Ca1 C11 C35 C40 -95.83(11) . . . . ?
C10 C11 C35 Ca1 -139.90(12) . . . . ?
C12 C11 C35 Ca1 44.30(12) . . . . ?
C40 C35 C36 C37 -2.2(2) . . . . ?
C11 C35 C36 C37 172.47(13) . . . . ?
Ca1 C35 C36 C37 -104.83(13) . . . . ?
C35 C36 C37 C38 -0.8(2) . . . . ?
C35 C36 C37 C41B -172.8(9) . . . . ?
C35 C36 C37 C41 -179.39(16) . . . . ?
C36 C37 C38 C39 2.5(2) . . . . ?
C41B C37 C38 C39 174.4(9) . . . . ?
C41 C37 C38 C39 -179.02(16) . . . . ?
C37 C38 C39 C40 -1.0(2) . . . . ?
C37 C38 C39 C45 -169.5(7) . . . . ?
C37 C38 C39 C45B -177.19(17) . . . . ?
C38 C39 C40 C35 -2.3(2) . . . . ?
C45 C39 C40 C35 166.8(7) . . . . ?
C45B C39 C40 C35 173.87(17) . . . . ?
C36 C35 C40 C39 3.8(2) . . . . ?
C11 C35 C40 C39 -170.97(12) . . . . ?
Ca1 C35 C40 C39 103.39(12) . . . . ?
C38 C37 C41 C42 128.1(2) . . . . ?
C36 C37 C41 C42 -53.5(2) . . . . ?
C38 C37 C41 C44 7.5(3) . . . . ?
C36 C37 C41 C44 -174.07(18) . . . . ?
C38 C37 C41 C43 -112.1(2) . . . . ?
C36 C37 C41 C43 66.4(3) . . . . ?
C38 C37 C41B C42B 63.2(14) . . . . ?
C36 C37 C41B C42B -125.1(12) . . . . ?
C38 C37 C41B C43B -177.0(11) . . . . ?
C36 C37 C41B C43B -5.3(17) . . . . ?
C38 C37 C41B C44B -55.3(15) . . . . ?
C36 C37 C41B C44B 116.4(13) . . . . ?
C40 C39 C45 C47 165.4(10) . . . . ?
C38 C39 C45 C47 -26.1(13) . . . . ?
C40 C39 C45 C48 43.9(13) . . . . ?
C38 C39 C45 C48 -147.6(9) . . . . ?
C40 C39 C45 C46 -77.0(13) . . . . ?
C38 C39 C45 C46 91.5(10) . . . . ?
C40 C39 C45B C47B 137.5(2) . . . . ?
C38 C39 C45B C47B -46.4(3) . . . . ?
C40 C39 C45B C48B 15.1(4) . . . . ?
C38 C39 C45B C48B -168.9(3) . . . . ?
C40 C39 C45B C46B -104.3(3) . . . . ?
C38 C39 C45B C46B 71.8(3) . . . . ?
C54 C49 C50 C51 -0.3(3) . . . . ?
Ca1 C49 C50 C51 -64.76(16) . . . . ?
Ca1B C49 C50 C51 -53.3(2) . . . . ?
C54 C49 C50 Ca1 64.50(16) . . . . ?
C49 C50 C51 C52 -0.1(3) . . . . ?
Ca1 C50 C51 C52 -62.19(17) . . . . ?
C49 C50 C51 Ca1 62.07(16) . . . . ?
C50 C51 C52 C53 0.5(3) . . . . ?
Ca1 C51 C52 C53 -62.31(16) . . . . ?
C50 C51 C52 Ca1 62.78(17) . . . . ?
C50 C51 C52 Ca1B 55.5(2) . . . . ?
C51 C52 C53 C54 -0.4(3) . . . . ?
Ca1 C52 C53 C54 -66.26(16) . . . . ?
Ca1B C52 C53 C54 -78.8(2) . . . . ?
C51 C52 C53 Ca1B 78.3(2) . . . . ?
C51 C52 C53 Ca1 65.81(17) . . . . ?
C50 C49 C54 C53 0.3(3) . . . . ?
Ca1 C49 C54 C53 68.07(16) . . . . ?
Ca1B C49 C54 C53 75.2(2) . . . . ?
C50 C49 C54 Ca1B -75.0(2) . . . . ?
C50 C49 C54 Ca1 -67.78(16) . . . . ?
C52 C53 C54 C49 0.1(3) . . . . ?
Ca1B C53 C54 C49 -90.9(2) . . . . ?
Ca1 C53 C54 C49 -68.88(16) . . . . ?
C52 C53 C54 Ca1B 91.0(2) . . . . ?
C52 C53 C54 Ca1 68.95(16) . . . . ?
C60 C55 C56 C57 0.0 . . . . ?
C55 C56 C57 C58 0.0 . . . . ?
C56 C57 C58 C59 0.0 . . . . ?
C57 C58 C59 C60 0.0 . . . . ?
C58 C59 C60 C55 0.0 . . . . ?
C56 C55 C60 C59 0.0 . . . . ?
C60B C55B C56B C57B 0.0 . . . . ?
C55B C56B C57B C58B 0.0 . . . . ?
C56B C57B C58B C59B 0.0 . . . . ?
C57B C58B C59B C60B 0.0 . . . . ?
C58B C59B C60B C55B 0.0 . . . . ?
C56B C55B C60B C59B 0.0 . . . . ?
C66 C61 C62 C63 0.0 . . . . ?
C61 C62 C63 C64 0.0 . . . . ?
C62 C63 C64 C65 0.0 . . . . ?
C63 C64 C65 C66 0.0 . . . . ?
C64 C65 C66 C61 0.0 . . . . ?
C62 C61 C66 C65 0.0 . . . . ?
C66B C61B C62B C63B 0.0 . . . . ?
C61B C62B C63B C64B 0.0 . . . . ?
C62B C63B C64B C65B 0.0 . . . . ?
C63B C64B C65B C66B 0.0 . . . . ?
C64B C65B C66B C61B 0.0 . . . . ?
C62B C61B C66B C65B 0.0 . . . . ?
C66C C61C C62C C63C 0.0 . . . . ?
C61C C62C C63C C64C 0.0 . . . . ?
C62C C63C C64C C65C 0.0 . . . . ?
C63C C64C C65C C66C 0.0 . . . . ?
C64C C65C C66C C61C 0.0 . . . . ?
C62C C61C C66C C65C 0.0 . . . . ?

_refine_diff_density_max         0.678
_refine_diff_density_min         -0.500
_refine_diff_density_rms         0.046


####################################################################### 
# 
# 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_AH981B
_database_code_depnum_ccdc_archive 'CCDC 2145431'
loop_
_audit_author_name
_audit_author_address
'Alexander Hinz'
;Karlsruhe Institute of Technology
Germany
;
_audit_update_record             
;
2022-01-29 deposited with the CCDC.	2024-09-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C58 H90 Ca N2 O Si2, 0.5 (C6 H14)'
_chemical_formula_sum            'C61 H97 Ca N2 O Si2'
_chemical_formula_weight         970.66

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                   11.859(3)
_cell_length_b                   14.163(2)
_cell_length_c                   18.825(3)
_cell_angle_alpha                92.034(11)
_cell_angle_beta                 106.542(14)
_cell_angle_gamma                92.672(15)
_cell_volume                     3023.7(9)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    5361
_cell_measurement_theta_min      2.58
_cell_measurement_theta_max      29.44

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.066
_exptl_crystal_F_000             1066
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.181
_shelx_estimated_absorpt_T_min   0.948
_shelx_estimated_absorpt_T_max   0.965
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_correction_T_min  0.8594
_exptl_absorpt_correction_T_max  1.0000
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS II'

_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_detector_area_resol_mean 6.67

_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_type              ?
_diffrn_radiation_probe          x-ray
_diffrn_source_target            ?
_diffrn_source_voltage           50
_diffrn_source_current           40
_diffrn_source_power             2.000
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'

_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_measurement_details      
; 207 frames, detector distance = 100 mm
;
_diffrn_reflns_number            37684
_diffrn_reflns_av_unetI/netI     0.0228
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       19
_diffrn_reflns_limit_l_min       -25
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_theta_min         1.441
_diffrn_reflns_theta_max         29.000
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.993
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.993
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.993
_reflns_number_total             37684
_reflns_number_gt                27827
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences. Completness statistics refer to single and
 composite reflections containing twin component 1 only.
;

_computing_data_collection       
;
X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_reduction        
;
X-Area Integrate 1.73.0.0 (STOE, 2018)
X-Area LANA 1.72.3.0 (STOE, 2018)
;
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.82, Darmstadt 2018
;
_refine_special_details          
;
 Refined as a 2-component twin.
;
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0692P)²+0.8587P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         37684
_refine_ls_number_parameters     769
_refine_ls_number_restraints     762
_refine_ls_R_factor_all          0.0719
_refine_ls_R_factor_gt           0.0487
_refine_ls_wR_factor_ref         0.1436
_refine_ls_wR_factor_gt          0.1275
_refine_ls_goodness_of_fit_ref   1.026
_refine_ls_restrained_S_all      1.030
_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 0.51830(5) 0.71154(4) 0.75428(3) 0.04203(11) Uani 1 1 d . . . . .
Si1 Si 0.50181(6) 0.77204(5) 0.92678(4) 0.04257(15) Uani 1 1 d . . . . .
Si2 Si 0.55682(7) 0.92900(5) 0.83377(4) 0.04744(17) Uani 1 1 d . . . . .
N1 N 0.59915(15) 0.67112(12) 0.65799(9) 0.0296(3) Uani 1 1 d . . . . .
N2 N 0.53070(18) 0.81495(14) 0.85106(10) 0.0407(4) Uani 1 1 d . . . . .
C1 C 0.50339(17) 0.61935(13) 0.60981(10) 0.0279(4) Uani 1 1 d . . . . .
C2 C 0.42056(17) 0.55491(14) 0.62648(10) 0.0287(4) Uani 1 1 d . . . . .
C3 C 0.32260(18) 0.52301(14) 0.56838(11) 0.0310(4) Uani 1 1 d . . . . .
H3 H 0.265196 0.481775 0.579590 0.037 Uiso 1 1 calc R U . . .
C4 C 0.30291(17) 0.54766(14) 0.49433(11) 0.0298(4) Uani 1 1 d . . . . .
C5 C 0.39193(17) 0.60268(15) 0.47796(11) 0.0309(4) Uani 1 1 d . . . . .
H5 H 0.385586 0.616329 0.427972 0.037 Uiso 1 1 calc R U . . .
C6 C 0.48957(17) 0.63756(14) 0.53421(11) 0.0292(4) Uani 1 1 d . . . . .
C7 C 0.58878(18) 0.70031(14) 0.53522(11) 0.0304(4) Uani 1 1 d . . . . .
C8 C 0.62560(19) 0.73853(15) 0.47761(11) 0.0344(4) Uani 1 1 d . . . . .
H8 H 0.581451 0.723744 0.427491 0.041 Uiso 1 1 calc R U . . .
C9 C 0.72646(19) 0.79797(15) 0.49361(12) 0.0354(4) Uani 1 1 d . . . . .
C10 C 0.78684(19) 0.81875(15) 0.56907(12) 0.0363(4) Uani 1 1 d . . . . .
H10 H 0.855784 0.859984 0.580313 0.044 Uiso 1 1 calc R U . . .
C11 C 0.75251(18) 0.78302(14) 0.62857(11) 0.0325(4) Uani 1 1 d . . . . .
C12 C 0.65123(17) 0.71982(14) 0.61100(11) 0.0291(4) Uani 1 1 d . . . . .
C13 C 0.43449(18) 0.51402(14) 0.70055(11) 0.0299(4) Uani 1 1 d . . . . .
C14 C 0.54028(19) 0.47621(15) 0.73965(11) 0.0342(4) Uani 1 1 d . . . . .
H14 H 0.609251 0.488481 0.724567 0.041 Uiso 1 1 calc R U . . .
C15 C 0.5460(2) 0.42081(16) 0.80041(12) 0.0360(4) Uani 1 1 d . . . . .
C16 C 0.4442(2) 0.40710(15) 0.82263(12) 0.0362(4) Uani 1 1 d . . . . .
H16 H 0.447056 0.369530 0.863858 0.043 Uiso 1 1 calc R U . . .
C17 C 0.33838(19) 0.44605(15) 0.78705(11) 0.0327(4) Uani 1 1 d . . . . .
C18 C 0.33543(18) 0.50028(14) 0.72659(11) 0.0313(4) Uani 1 1 d . . . . .
H18 H 0.264684 0.528789 0.702269 0.038 Uiso 1 1 calc R U . . .
C19 C 0.6565(4) 0.3718(2) 0.84259(19) 0.0440(7) Uani 0.864(4) 1 d D U P A 1
C20 C 0.7600(4) 0.3911(4) 0.8108(3) 0.0649(12) Uani 0.864(4) 1 d D U P A 1
H20A H 0.739386 0.365150 0.759497 0.097 Uiso 0.864(4) 1 calc R U P A 1
H20B H 0.829311 0.361001 0.840695 0.097 Uiso 0.864(4) 1 calc R U P A 1
H20C H 0.777582 0.459525 0.811923 0.097 Uiso 0.864(4) 1 calc R U P A 1
C21 C 0.6955(3) 0.4052(3) 0.92461(17) 0.0559(9) Uani 0.864(4) 1 d D U P A 1
H21A H 0.717203 0.473266 0.929070 0.084 Uiso 0.864(4) 1 calc R U P A 1
H21B H 0.763559 0.370920 0.950979 0.084 Uiso 0.864(4) 1 calc R U P A 1
H21C H 0.630577 0.392965 0.946302 0.084 Uiso 0.864(4) 1 calc R U P A 1
C22 C 0.6268(4) 0.2647(2) 0.8357(2) 0.0659(10) Uani 0.864(4) 1 d D U P A 1
H22A H 0.602828 0.243222 0.783207 0.099 Uiso 0.864(4) 1 calc R U P A 1
H22B H 0.562142 0.250391 0.857211 0.099 Uiso 0.864(4) 1 calc R U P A 1
H22C H 0.696293 0.232122 0.862252 0.099 Uiso 0.864(4) 1 calc R U P A 1
C19B C 0.657(2) 0.3563(15) 0.8251(11) 0.0440(7) Uani 0.136(4) 1 d D U P A 2
C20B C 0.6551(18) 0.2797(14) 0.7648(10) 0.057(4) Uani 0.136(4) 1 d D U P A 2
H20D H 0.651079 0.309515 0.718019 0.086 Uiso 0.136(4) 1 calc R U P A 2
H20E H 0.585998 0.235897 0.758010 0.086 Uiso 0.136(4) 1 calc R U P A 2
H20F H 0.726863 0.244771 0.779873 0.086 Uiso 0.136(4) 1 calc R U P A 2
C21B C 0.767(2) 0.4215(17) 0.8368(15) 0.055(5) Uani 0.136(4) 1 d D U P A 2
H21D H 0.837359 0.384891 0.852847 0.083 Uiso 0.136(4) 1 calc R U P A 2
H21E H 0.769262 0.471019 0.874978 0.083 Uiso 0.136(4) 1 calc R U P A 2
H21F H 0.765911 0.450739 0.790204 0.083 Uiso 0.136(4) 1 calc R U P A 2
C22B C 0.654(2) 0.3045(16) 0.8945(11) 0.061(4) Uani 0.136(4) 1 d D U P A 2
H22D H 0.586679 0.258358 0.882297 0.091 Uiso 0.136(4) 1 calc R U P A 2
H22E H 0.647319 0.350363 0.933055 0.091 Uiso 0.136(4) 1 calc R U P A 2
H22F H 0.727225 0.271668 0.912738 0.091 Uiso 0.136(4) 1 calc R U P A 2
C23 C 0.2283(2) 0.42438(17) 0.81288(12) 0.0393(5) Uani 1 1 d . . . . .
C24 C 0.2528(2) 0.4532(2) 0.89533(14) 0.0545(7) Uani 1 1 d . . . . .
H24A H 0.319267 0.419372 0.924486 0.082 Uiso 1 1 calc R U . . .
H24B H 0.182704 0.437177 0.911230 0.082 Uiso 1 1 calc R U . . .
H24C H 0.271958 0.521566 0.903019 0.082 Uiso 1 1 calc R U . . .
C25 C 0.1968(3) 0.3173(2) 0.80146(19) 0.0644(8) Uani 1 1 d . . . . .
H25A H 0.129426 0.301744 0.820148 0.097 Uiso 1 1 calc R U . . .
H25B H 0.264522 0.283004 0.828501 0.097 Uiso 1 1 calc R U . . .
H25C H 0.176467 0.298852 0.748458 0.097 Uiso 1 1 calc R U . . .
C26 C 0.1227(2) 0.4750(3) 0.76970(16) 0.0612(8) Uani 1 1 d . . . . .
H26A H 0.141003 0.543548 0.776094 0.092 Uiso 1 1 calc R U . . .
H26B H 0.055166 0.458894 0.788093 0.092 Uiso 1 1 calc R U . . .
H26C H 0.103595 0.455458 0.716962 0.092 Uiso 1 1 calc R U . . .
C27 C 0.18503(18) 0.52165(15) 0.43573(11) 0.0330(4) Uani 1 1 d . . . . .
C28 C 0.1252(2) 0.43062(19) 0.45210(14) 0.0502(6) Uani 1 1 d . . . . .
H28A H 0.108280 0.438939 0.499886 0.075 Uiso 1 1 calc R U . . .
H28B H 0.177409 0.378548 0.454122 0.075 Uiso 1 1 calc R U . . .
H28C H 0.051335 0.415904 0.412800 0.075 Uiso 1 1 calc R U . . .
C29 C 0.2009(2) 0.50758(19) 0.35851(12) 0.0437(5) Uani 1 1 d . . . . .
H29A H 0.260228 0.461256 0.359728 0.066 Uiso 1 1 calc R U . . .
H29B H 0.226987 0.568011 0.342818 0.066 Uiso 1 1 calc R U . . .
H29C H 0.125804 0.484453 0.323379 0.066 Uiso 1 1 calc R U . . .
C30 C 0.1053(2) 0.6033(2) 0.43592(16) 0.0525(6) Uani 1 1 d . . . . .
H30A H 0.142122 0.661485 0.423610 0.079 Uiso 1 1 calc R U . . .
H30B H 0.093887 0.612045 0.485227 0.079 Uiso 1 1 calc R U . . .
H30C H 0.028873 0.588795 0.399044 0.079 Uiso 1 1 calc R U . . .
C31 C 0.7731(16) 0.8322(11) 0.4287(11) 0.0392(7) Uani 0.43(3) 1 d D U P B 1
C32 C 0.6798(13) 0.8222(14) 0.3526(9) 0.058(3) Uani 0.43(3) 1 d D U P B 1
H32A H 0.710590 0.853448 0.315739 0.087 Uiso 0.43(3) 1 calc R U P B 1
H32B H 0.608262 0.851769 0.355788 0.087 Uiso 0.43(3) 1 calc R U P B 1
H32C H 0.661218 0.754943 0.337631 0.087 Uiso 0.43(3) 1 calc R U P B 1
C33 C 0.819(2) 0.9360(10) 0.4446(11) 0.063(3) Uani 0.43(3) 1 d D U P B 1
H33A H 0.844870 0.958239 0.402667 0.094 Uiso 0.43(3) 1 calc R U P B 1
H33B H 0.885844 0.941567 0.489702 0.094 Uiso 0.43(3) 1 calc R U P B 1
H33C H 0.756159 0.974482 0.451458 0.094 Uiso 0.43(3) 1 calc R U P B 1
C34 C 0.8752(17) 0.7722(15) 0.4246(15) 0.056(3) Uani 0.43(3) 1 d D U P B 1
H34A H 0.847715 0.705250 0.416899 0.084 Uiso 0.43(3) 1 calc R U P B 1
H34B H 0.938870 0.781468 0.471148 0.084 Uiso 0.43(3) 1 calc R U P B 1
H34C H 0.904327 0.791396 0.383255 0.084 Uiso 0.43(3) 1 calc R U P B 1
C31B C 0.7793(12) 0.8362(9) 0.4347(8) 0.0392(7) Uani 0.57(3) 1 d D U P B 2
C32B C 0.6815(9) 0.8585(13) 0.3652(8) 0.064(3) Uani 0.57(3) 1 d D U P B 2
H32D H 0.716896 0.878634 0.326623 0.095 Uiso 0.57(3) 1 calc R U P B 2
H32E H 0.635998 0.909317 0.377544 0.095 Uiso 0.57(3) 1 calc R U P B 2
H32F H 0.629345 0.801720 0.346936 0.095 Uiso 0.57(3) 1 calc R U P B 2
C33B C 0.8603(12) 0.9261(7) 0.4614(7) 0.053(2) Uani 0.57(3) 1 d D U P B 2
H33D H 0.881717 0.952666 0.419355 0.079 Uiso 0.57(3) 1 calc R U P B 2
H33E H 0.931880 0.910213 0.499164 0.079 Uiso 0.57(3) 1 calc R U P B 2
H33F H 0.819115 0.972679 0.482851 0.079 Uiso 0.57(3) 1 calc R U P B 2
C34B C 0.8520(16) 0.7599(9) 0.4130(11) 0.056(3) Uani 0.57(3) 1 d D U P B 2
H34D H 0.800096 0.704216 0.390656 0.085 Uiso 0.57(3) 1 calc R U P B 2
H34E H 0.912024 0.741989 0.457337 0.085 Uiso 0.57(3) 1 calc R U P B 2
H34F H 0.890370 0.784375 0.377182 0.085 Uiso 0.57(3) 1 calc R U P B 2
C35 C 0.82399(18) 0.81265(15) 0.70538(12) 0.0334(4) Uani 1 1 d . . . . .
C36 C 0.8769(2) 0.90461(16) 0.72033(13) 0.0377(4) Uani 1 1 d . . . . .
H36 H 0.862823 0.947563 0.681552 0.045 Uiso 1 1 calc R U . . .
C37 C 0.9494(2) 0.93483(17) 0.79016(14) 0.0410(5) Uani 1 1 d . . . . .
C38 C 0.9660(2) 0.87183(17) 0.84637(13) 0.0423(5) Uani 1 1 d . . . . .
H38 H 1.015606 0.891507 0.894316 0.051 Uiso 1 1 calc R U . . .
C39 C 0.9126(2) 0.78057(16) 0.83511(12) 0.0384(5) Uani 1 1 d . . . . .
C40 C 0.84263(19) 0.75188(15) 0.76363(12) 0.0359(4) Uani 1 1 d . . . . .
H40 H 0.806994 0.689460 0.754635 0.043 Uiso 1 1 calc R U . . .
C41 C 1.0068(4) 1.0357(4) 0.8029(2) 0.0518(6) Uani 0.875(5) 1 d D U P C 1
C42 C 0.9123(4) 1.1057(2) 0.7950(3) 0.0830(14) Uani 0.875(5) 1 d D U P C 1
H42A H 0.948205 1.170230 0.800345 0.124 Uiso 0.875(5) 1 calc R U P C 1
H42B H 0.872507 1.096611 0.833516 0.124 Uiso 0.875(5) 1 calc R U P C 1
H42C H 0.854771 1.095592 0.745970 0.124 Uiso 0.875(5) 1 calc R U P C 1
C43 C 1.0730(4) 1.0528(3) 0.7456(3) 0.0845(15) Uani 0.875(5) 1 d D U P C 1
H43A H 1.128821 1.003398 0.747561 0.127 Uiso 0.875(5) 1 calc R U P C 1
H43B H 1.115978 1.114848 0.756472 0.127 Uiso 0.875(5) 1 calc R U P C 1
H43C H 1.016730 1.051104 0.696006 0.127 Uiso 0.875(5) 1 calc R U P C 1
C44 C 1.0960(5) 1.0516(3) 0.8797(2) 0.0889(16) Uani 0.875(5) 1 d D U P C 1
H44A H 1.155224 1.004250 0.886163 0.133 Uiso 0.875(5) 1 calc R U P C 1
H44B H 1.055063 1.045747 0.918004 0.133 Uiso 0.875(5) 1 calc R U P C 1
H44C H 1.134680 1.115121 0.884221 0.133 Uiso 0.875(5) 1 calc R U P C 1
C41B C 1.007(2) 1.039(2) 0.8009(13) 0.0518(6) Uani 0.125(5) 1 d D U P C 2
C42B C 0.952(3) 1.1017(17) 0.7386(15) 0.085(6) Uani 0.125(5) 1 d D U P C 2
H42D H 0.949252 1.069756 0.690928 0.127 Uiso 0.125(5) 1 calc R U P C 2
H42E H 0.999868 1.161508 0.744685 0.127 Uiso 0.125(5) 1 calc R U P C 2
H42F H 0.872310 1.114426 0.739600 0.127 Uiso 0.125(5) 1 calc R U P C 2
C43B C 1.137(2) 1.027(2) 0.8073(18) 0.080(5) Uani 0.125(5) 1 d D U P C 2
H43D H 1.143034 0.987083 0.765114 0.120 Uiso 0.125(5) 1 calc R U P C 2
H43E H 1.173794 0.996722 0.853626 0.120 Uiso 0.125(5) 1 calc R U P C 2
H43F H 1.176795 1.089012 0.807400 0.120 Uiso 0.125(5) 1 calc R U P C 2
C44B C 1.001(3) 1.0843(19) 0.8746(14) 0.077(5) Uani 0.125(5) 1 d D U P C 2
H44D H 1.045260 1.145774 0.883978 0.116 Uiso 0.125(5) 1 calc R U P C 2
H44E H 1.034644 1.042904 0.914854 0.116 Uiso 0.125(5) 1 calc R U P C 2
H44F H 0.918313 1.093259 0.872024 0.116 Uiso 0.125(5) 1 calc R U P C 2
C45 C 0.9296(2) 0.71189(19) 0.89775(13) 0.0463(5) Uani 1 1 d . . . . .
C46 C 0.9935(4) 0.7599(3) 0.97412(17) 0.0833(11) Uani 1 1 d . . . . .
H46A H 1.003696 0.712997 1.012165 0.125 Uiso 1 1 calc R U . . .
H46B H 0.946604 0.810470 0.985346 0.125 Uiso 1 1 calc R U . . .
H46C H 1.070839 0.786746 0.973504 0.125 Uiso 1 1 calc R U . . .
C47 C 0.9997(3) 0.6304(2) 0.8832(2) 0.0713(9) Uani 1 1 d . . . . .
H47A H 1.005990 0.584837 0.921944 0.107 Uiso 1 1 calc R U . . .
H47B H 1.078694 0.654531 0.883686 0.107 Uiso 1 1 calc R U . . .
H47C H 0.959659 0.599224 0.834699 0.107 Uiso 1 1 calc R U . . .
C48 C 0.8080(3) 0.6740(2) 0.90090(17) 0.0621(7) Uani 1 1 d . . . . .
H48A H 0.760200 0.727147 0.905690 0.093 Uiso 1 1 calc R U . . .
H48B H 0.817166 0.634596 0.943729 0.093 Uiso 1 1 calc R U . . .
H48C H 0.768781 0.635903 0.855279 0.093 Uiso 1 1 calc R U . . .
C49 C 0.4977(3) 0.6391(2) 0.91580(19) 0.0658(8) Uani 1 1 d . . . . .
H49A H 0.481160 0.611349 0.958977 0.099 Uiso 1 1 calc R U . . .
H49B H 0.574088 0.619632 0.911988 0.099 Uiso 1 1 calc R U . . .
H49C H 0.435812 0.617250 0.870732 0.099 Uiso 1 1 calc R U . . .
C50 C 0.3583(3) 0.8044(3) 0.9408(2) 0.0823(11) Uani 1 1 d . . . . .
H50A H 0.350120 0.778240 0.986740 0.123 Uiso 1 1 calc R U . . .
H50B H 0.293322 0.778519 0.898780 0.123 Uiso 1 1 calc R U . . .
H50C H 0.356135 0.873488 0.944364 0.123 Uiso 1 1 calc R U . . .
C51 C 0.6162(3) 0.8050(2) 1.01658(15) 0.0678(8) Uani 1 1 d . . . . .
H51A H 0.590775 0.779238 1.057543 0.102 Uiso 1 1 calc R U . . .
H51B H 0.626745 0.874092 1.023490 0.102 Uiso 1 1 calc R U . . .
H51C H 0.690952 0.778953 1.015790 0.102 Uiso 1 1 calc R U . . .
C52 C 0.5679(4) 0.9325(2) 0.7366(2) 0.0759(10) Uani 1 1 d . . . . .
H52A H 0.629346 0.891369 0.730889 0.114 Uiso 1 1 calc R U . . .
H52B H 0.588030 0.997508 0.726435 0.114 Uiso 1 1 calc R U . . .
H52C H 0.492209 0.910294 0.701644 0.114 Uiso 1 1 calc R U . . .
C53 C 0.6975(3) 0.9848(3) 0.8967(2) 0.0840(11) Uani 1 1 d . . . . .
H53A H 0.691732 0.989642 0.947634 0.126 Uiso 1 1 calc R U . . .
H53B H 0.711601 1.048195 0.880598 0.126 Uiso 1 1 calc R U . . .
H53C H 0.762907 0.945846 0.894984 0.126 Uiso 1 1 calc R U . . .
C54 C 0.4375(4) 1.0086(2) 0.8375(3) 0.0886(13) Uani 1 1 d . . . . .
H54A H 0.427934 1.010597 0.887495 0.133 Uiso 1 1 calc R U . . .
H54B H 0.363479 0.984649 0.801611 0.133 Uiso 1 1 calc R U . . .
H54C H 0.458473 1.072543 0.825205 0.133 Uiso 1 1 calc R U . . .
O1 O 0.32668(17) 0.74544(15) 0.69262(10) 0.0559(5) Uani 0.663(11) 1 d D U P D 1
C55 C 0.2735(9) 0.7688(12) 0.6157(4) 0.0667(18) Uani 0.663(11) 1 d D U P D 1
H55A H 0.272515 0.713966 0.581425 0.080 Uiso 0.663(11) 1 calc R U P D 1
H55B H 0.318228 0.822922 0.602554 0.080 Uiso 0.663(11) 1 calc R U P D 1
C56 C 0.1514(7) 0.7939(6) 0.6112(4) 0.0861(19) Uani 0.663(11) 1 d D U P D 1
H56A H 0.144912 0.863237 0.609450 0.103 Uiso 0.663(11) 1 calc R U P D 1
H56B H 0.094671 0.763155 0.566204 0.103 Uiso 0.663(11) 1 calc R U P D 1
C57 C 0.1284(5) 0.7598(7) 0.6772(4) 0.0871(18) Uani 0.663(11) 1 d D U P D 1
H57A H 0.089376 0.695382 0.667054 0.105 Uiso 0.663(11) 1 calc R U P D 1
H57B H 0.076109 0.802104 0.694156 0.105 Uiso 0.663(11) 1 calc R U P D 1
C58 C 0.2428(7) 0.7582(9) 0.7344(4) 0.0614(15) Uani 0.663(11) 1 d D U P D 1
H58A H 0.261224 0.818385 0.764825 0.074 Uiso 0.663(11) 1 calc R U P D 1
H58B H 0.242720 0.705250 0.767305 0.074 Uiso 0.663(11) 1 calc R U P D 1
O1B O 0.32668(17) 0.74544(15) 0.69262(10) 0.0559(5) Uani 0.337(11) 1 d D U P D
2
C55B C 0.2961(16) 0.771(2) 0.6151(7) 0.060(3) Uani 0.337(11) 1 d D U P D 2
H55C H 0.277149 0.714098 0.580983 0.072 Uiso 0.337(11) 1 calc R U P D 2
H55D H 0.361095 0.809646 0.605059 0.072 Uiso 0.337(11) 1 calc R U P D 2
C56B C 0.1913(12) 0.8266(10) 0.6078(6) 0.071(2) Uani 0.337(11) 1 d D U P D 2
H56C H 0.213097 0.894203 0.603974 0.085 Uiso 0.337(11) 1 calc R U P D 2
H56D H 0.130119 0.805248 0.561413 0.085 Uiso 0.337(11) 1 calc R U P D 2
C57B C 0.1442(10) 0.8174(12) 0.6685(6) 0.078(2) Uani 0.337(11) 1 d D U P D 2
H57C H 0.068642 0.778881 0.653421 0.094 Uiso 0.337(11) 1 calc R U P D 2
H57D H 0.130677 0.880290 0.688157 0.094 Uiso 0.337(11) 1 calc R U P D 2
C58B C 0.2332(15) 0.770(2) 0.7242(8) 0.067(3) Uani 0.337(11) 1 d D U P D 2
H58C H 0.265555 0.812926 0.768869 0.080 Uiso 0.337(11) 1 calc R U P D 2
H58D H 0.197185 0.712425 0.738879 0.080 Uiso 0.337(11) 1 calc R U P D 2
C59 C 0.2867(5) 0.8500(3) 0.4273(3) 0.1234(19) Uani 1 1 d . . . . .
H59A H 0.229035 0.872468 0.451347 0.185 Uiso 1 1 calc R U . . .
H59B H 0.327912 0.798220 0.454838 0.185 Uiso 1 1 calc R U . . .
H59C H 0.246018 0.827121 0.376253 0.185 Uiso 1 1 calc R U . . .
C60 C 0.3741(5) 0.9296(3) 0.4265(3) 0.1076(17) Uani 1 1 d . . . . .
H60A H 0.330433 0.985159 0.406267 0.129 Uiso 1 1 calc R U . . .
H60B H 0.419905 0.910638 0.392390 0.129 Uiso 1 1 calc R U . . .
C61 C 0.4587(4) 0.9588(3) 0.5009(3) 0.0951(15) Uani 1 1 d . . . . .
H61A H 0.413202 0.975073 0.535793 0.114 Uiso 1 1 calc R U . . .
H61B H 0.505520 0.904294 0.520147 0.114 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 N2 2.264(2) . ?
Ca1 O1B 2.320(2) . ?
Ca1 O1 2.320(2) . ?
Ca1 N1 2.3451(17) . ?
Ca1 C1 2.9300(19) . ?
Ca1 C13 2.967(2) . ?
Ca1 C2 3.138(2) . ?
Ca1 C52 3.203(4) . ?
Ca1 Si2 3.3295(10) . ?
Ca1 Si1 3.3907(9) . ?
Si1 N2 1.685(2) . ?
Si1 C51 1.869(3) . ?
Si1 C50 1.871(3) . ?
Si1 C49 1.883(3) . ?
Si2 N2 1.691(2) . ?
Si2 C54 1.865(3) . ?
Si2 C53 1.870(4) . ?
Si2 C52 1.873(3) . ?
N1 C1 1.392(3) . ?
N1 C12 1.398(2) . ?
C1 C2 1.417(3) . ?
C1 C6 1.420(3) . ?
C2 C3 1.394(3) . ?
C2 C13 1.497(3) . ?
C3 C4 1.406(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.394(3) . ?
C4 C27 1.533(3) . ?
C5 C6 1.385(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.436(3) . ?
C7 C8 1.396(3) . ?
C7 C12 1.418(3) . ?
C8 C9 1.383(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.410(3) . ?
C9 C31B 1.524(17) . ?
C9 C31 1.56(2) . ?
C10 C11 1.399(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.416(3) . ?
C11 C35 1.487(3) . ?
C13 C14 1.403(3) . ?
C13 C18 1.404(3) . ?
C14 C15 1.397(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.394(3) . ?
C15 C19 1.536(4) . ?
C15 C19B 1.61(3) . ?
C16 C17 1.392(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.389(3) . ?
C17 C23 1.539(3) . ?
C18 H18 0.9500 . ?
C19 C20 1.529(5) . ?
C19 C21 1.531(5) . ?
C19 C22 1.533(5) . ?
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 . ?
C19B C21B 1.519(15) . ?
C19B C22B 1.529(14) . ?
C19B C20B 1.537(15) . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
C23 C26 1.513(3) . ?
C23 C24 1.532(3) . ?
C23 C25 1.538(4) . ?
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 C29 1.526(3) . ?
C27 C28 1.526(3) . ?
C27 C30 1.528(3) . ?
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 C34 1.528(10) . ?
C31 C33 1.533(10) . ?
C31 C32 1.539(10) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C31B C34B 1.528(8) . ?
C31B C32B 1.535(8) . ?
C31B C33B 1.537(8) . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
C33B H33D 0.9800 . ?
C33B H33E 0.9800 . ?
C33B H33F 0.9800 . ?
C34B H34D 0.9800 . ?
C34B H34E 0.9800 . ?
C34B H34F 0.9800 . ?
C35 C40 1.392(3) . ?
C35 C36 1.402(3) . ?
C36 C37 1.390(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.385(3) . ?
C37 C41 1.534(6) . ?
C37 C41B 1.58(4) . ?
C38 C39 1.394(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.399(3) . ?
C39 C45 1.530(3) . ?
C40 H40 0.9500 . ?
C41 C42 1.510(6) . ?
C41 C43 1.524(5) . ?
C41 C44 1.531(6) . ?
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 . ?
C41B C42B 1.511(15) . ?
C41B C43B 1.524(15) . ?
C41B C44B 1.531(15) . ?
C42B H42D 0.9800 . ?
C42B H42E 0.9800 . ?
C42B H42F 0.9800 . ?
C43B H43D 0.9800 . ?
C43B H43E 0.9800 . ?
C43B H43F 0.9800 . ?
C44B H44D 0.9800 . ?
C44B H44E 0.9800 . ?
C44B H44F 0.9800 . ?
C45 C47 1.514(4) . ?
C45 C48 1.533(4) . ?
C45 C46 1.538(4) . ?
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 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 0.9800 . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
O1 C58 1.446(6) . ?
O1 C55 1.462(6) . ?
C55 C56 1.486(8) . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C56 C57 1.441(8) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.474(9) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
O1B C58B 1.449(10) . ?
O1B C55B 1.463(10) . ?
C55B C56B 1.477(12) . ?
C55B H55C 0.9900 . ?
C55B H55D 0.9900 . ?
C56B C57B 1.415(12) . ?
C56B H56C 0.9900 . ?
C56B H56D 0.9900 . ?
C57B C58B 1.465(12) . ?
C57B H57C 0.9900 . ?
C57B H57D 0.9900 . ?
C58B H58C 0.9900 . ?
C58B H58D 0.9900 . ?
C59 C60 1.499(7) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 C61 1.503(7) . ?
C60 H60A 0.9900 . ?
C60 H60B 0.9900 . ?
C61 C61 1.495(9) 2_676 ?
C61 H61A 0.9900 . ?
C61 H61B 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
N2 Ca1 O1B 93.68(7) . . ?
N2 Ca1 O1 93.68(7) . . ?
N2 Ca1 N1 145.06(7) . . ?
O1B Ca1 N1 103.62(7) . . ?
O1 Ca1 N1 103.62(7) . . ?
N2 Ca1 C1 166.19(7) . . ?
O1B Ca1 C1 81.78(6) . . ?
O1 Ca1 C1 81.78(6) . . ?
N1 Ca1 C1 27.89(6) . . ?
N2 Ca1 C13 140.84(7) . . ?
O1B Ca1 C13 83.88(7) . . ?
O1 Ca1 C13 83.88(7) . . ?
N1 Ca1 C13 72.06(6) . . ?
C1 Ca1 C13 51.95(5) . . ?
N2 Ca1 C2 161.55(7) . . ?
O1B Ca1 C2 72.72(6) . . ?
O1 Ca1 C2 72.72(6) . . ?
N1 Ca1 C2 52.74(6) . . ?
C1 Ca1 C2 26.73(5) . . ?
C13 Ca1 C2 28.22(5) . . ?
N2 Ca1 C52 60.91(8) . . ?
O1B Ca1 C52 82.40(9) . . ?
O1 Ca1 C52 82.40(9) . . ?
N1 Ca1 C52 91.22(7) . . ?
C1 Ca1 C52 105.43(7) . . ?
C13 Ca1 C52 155.16(8) . . ?
C2 Ca1 C52 127.07(8) . . ?
N2 Ca1 Si2 27.66(5) . . ?
O1B Ca1 Si2 88.22(6) . . ?
O1 Ca1 Si2 88.22(6) . . ?
N1 Ca1 Si2 121.74(5) . . ?
C1 Ca1 Si2 138.65(4) . . ?
C13 Ca1 Si2 165.55(4) . . ?
C2 Ca1 Si2 156.22(4) . . ?
C52 Ca1 Si2 33.25(6) . . ?
N2 Ca1 Si1 26.13(5) . . ?
O1B Ca1 Si1 95.85(5) . . ?
O1 Ca1 Si1 95.85(5) . . ?
N1 Ca1 Si1 160.04(5) . . ?
C1 Ca1 Si1 166.87(4) . . ?
C13 Ca1 Si1 115.03(4) . . ?
C2 Ca1 Si1 140.36(4) . . ?
C52 Ca1 Si1 86.95(6) . . ?
Si2 Ca1 Si1 53.73(2) . . ?
N2 Si1 C51 115.07(13) . . ?
N2 Si1 C50 115.16(13) . . ?
C51 Si1 C50 105.83(17) . . ?
N2 Si1 C49 106.95(12) . . ?
C51 Si1 C49 105.72(16) . . ?
C50 Si1 C49 107.50(19) . . ?
N2 Si1 Ca1 36.27(7) . . ?
C51 Si1 Ca1 132.83(11) . . ?
C50 Si1 Ca1 120.15(12) . . ?
C49 Si1 Ca1 71.43(10) . . ?
N2 Si2 C54 114.81(14) . . ?
N2 Si2 C53 113.52(14) . . ?
C54 Si2 C53 107.1(2) . . ?
N2 Si2 C52 108.09(13) . . ?
C54 Si2 C52 105.41(18) . . ?
C53 Si2 C52 107.35(19) . . ?
N2 Si2 Ca1 38.42(6) . . ?
C54 Si2 Ca1 125.86(14) . . ?
C53 Si2 Ca1 126.20(13) . . ?
C52 Si2 Ca1 69.67(11) . . ?
C1 N1 C12 104.10(15) . . ?
C1 N1 Ca1 100.12(11) . . ?
C12 N1 Ca1 136.37(13) . . ?
Si1 N2 Si2 128.24(12) . . ?
Si1 N2 Ca1 117.60(11) . . ?
Si2 N2 Ca1 113.91(10) . . ?
N1 C1 C2 129.10(17) . . ?
N1 C1 C6 112.76(17) . . ?
C2 C1 C6 118.12(18) . . ?
N1 C1 Ca1 51.99(9) . . ?
C2 C1 Ca1 84.84(11) . . ?
C6 C1 Ca1 142.83(13) . . ?
C3 C2 C1 117.36(17) . . ?
C3 C2 C13 117.72(17) . . ?
C1 C2 C13 124.81(18) . . ?
C3 C2 Ca1 144.36(14) . . ?
C1 C2 Ca1 68.43(11) . . ?
C13 C2 Ca1 69.55(10) . . ?
C2 C3 C4 124.49(18) . . ?
C2 C3 H3 117.8 . . ?
C4 C3 H3 117.8 . . ?
C5 C4 C3 116.92(18) . . ?
C5 C4 C27 121.56(17) . . ?
C3 C4 C27 121.35(18) . . ?
C6 C5 C4 120.32(18) . . ?
C6 C5 H5 119.8 . . ?
C4 C5 H5 119.8 . . ?
C5 C6 C1 122.13(18) . . ?
C5 C6 C7 132.81(18) . . ?
C1 C6 C7 104.90(17) . . ?
C8 C7 C12 122.50(19) . . ?
C8 C7 C6 131.22(19) . . ?
C12 C7 C6 106.28(17) . . ?
C9 C8 C7 119.9(2) . . ?
C9 C8 H8 120.1 . . ?
C7 C8 H8 120.1 . . ?
C8 C9 C10 117.38(19) . . ?
C8 C9 C31B 123.7(5) . . ?
C10 C9 C31B 118.8(5) . . ?
C8 C9 C31 119.2(6) . . ?
C10 C9 C31 123.2(6) . . ?
C11 C10 C9 124.7(2) . . ?
C11 C10 H10 117.6 . . ?
C9 C10 H10 117.6 . . ?
C10 C11 C12 117.03(19) . . ?
C10 C11 C35 118.62(19) . . ?
C12 C11 C35 124.34(18) . . ?
N1 C12 C11 129.77(18) . . ?
N1 C12 C7 111.80(17) . . ?
C11 C12 C7 118.43(17) . . ?
C14 C13 C18 118.55(18) . . ?
C14 C13 C2 121.29(17) . . ?
C18 C13 C2 119.49(18) . . ?
C14 C13 Ca1 93.70(13) . . ?
C18 C13 Ca1 102.41(13) . . ?
C2 C13 Ca1 82.24(11) . . ?
C15 C14 C13 121.18(19) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C16 C15 C14 117.8(2) . . ?
C16 C15 C19 118.1(2) . . ?
C14 C15 C19 124.0(2) . . ?
C16 C15 C19B 123.7(7) . . ?
C14 C15 C19B 116.5(7) . . ?
C17 C16 C15 122.89(19) . . ?
C17 C16 H16 118.6 . . ?
C15 C16 H16 118.6 . . ?
C18 C17 C16 117.84(19) . . ?
C18 C17 C23 122.3(2) . . ?
C16 C17 C23 119.83(18) . . ?
C17 C18 C13 121.59(19) . . ?
C17 C18 H18 119.2 . . ?
C13 C18 H18 119.2 . . ?
C20 C19 C21 108.0(3) . . ?
C20 C19 C22 108.0(3) . . ?
C21 C19 C22 109.5(3) . . ?
C20 C19 C15 112.2(3) . . ?
C21 C19 C15 110.8(2) . . ?
C22 C19 C15 108.2(3) . . ?
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 . . ?
C21B C19B C22B 113.1(18) . . ?
C21B C19B C20B 108.8(16) . . ?
C22B C19B C20B 106.6(16) . . ?
C21B C19B C15 107.0(17) . . ?
C22B C19B C15 110.0(15) . . ?
C20B C19B C15 111.5(16) . . ?
C19B C20B H20D 109.5 . . ?
C19B C20B H20E 109.5 . . ?
H20D C20B H20E 109.5 . . ?
C19B C20B H20F 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C19B C21B H21D 109.5 . . ?
C19B C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
C19B C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C19B C22B H22D 109.5 . . ?
C19B C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
C19B C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
C26 C23 C24 108.2(2) . . ?
C26 C23 C25 108.1(2) . . ?
C24 C23 C25 108.9(2) . . ?
C26 C23 C17 112.61(19) . . ?
C24 C23 C17 110.52(19) . . ?
C25 C23 C17 108.4(2) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C29 C27 C28 107.4(2) . . ?
C29 C27 C30 109.14(19) . . ?
C28 C27 C30 109.2(2) . . ?
C29 C27 C4 111.50(17) . . ?
C28 C27 C4 112.21(18) . . ?
C30 C27 C4 107.39(18) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C34 C31 C33 108.7(12) . . ?
C34 C31 C32 107.8(12) . . ?
C33 C31 C32 109.0(11) . . ?
C34 C31 C9 108.2(16) . . ?
C33 C31 C9 109.6(13) . . ?
C32 C31 C9 113.5(13) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C9 C31B C34B 108.2(11) . . ?
C9 C31B C32B 110.5(10) . . ?
C34B C31B C32B 108.3(9) . . ?
C9 C31B C33B 113.3(9) . . ?
C34B C31B C33B 108.1(9) . . ?
C32B C31B C33B 108.2(8) . . ?
C31B C32B H32D 109.5 . . ?
C31B C32B H32E 109.5 . . ?
H32D C32B H32E 109.5 . . ?
C31B C32B H32F 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
C31B C33B H33D 109.5 . . ?
C31B C33B H33E 109.5 . . ?
H33D C33B H33E 109.5 . . ?
C31B C33B H33F 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
C31B C34B H34D 109.5 . . ?
C31B C34B H34E 109.5 . . ?
H34D C34B H34E 109.5 . . ?
C31B C34B H34F 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
C40 C35 C36 118.0(2) . . ?
C40 C35 C11 122.53(19) . . ?
C36 C35 C11 119.43(19) . . ?
C37 C36 C35 122.0(2) . . ?
C37 C36 H36 119.0 . . ?
C35 C36 H36 119.0 . . ?
C38 C37 C36 118.0(2) . . ?
C38 C37 C41 122.3(3) . . ?
C36 C37 C41 119.7(3) . . ?
C38 C37 C41B 123.9(9) . . ?
C36 C37 C41B 118.2(9) . . ?
C37 C38 C39 122.4(2) . . ?
C37 C38 H38 118.8 . . ?
C39 C38 H38 118.8 . . ?
C38 C39 C40 118.0(2) . . ?
C38 C39 C45 122.1(2) . . ?
C40 C39 C45 119.9(2) . . ?
C35 C40 C39 121.6(2) . . ?
C35 C40 H40 119.2 . . ?
C39 C40 H40 119.2 . . ?
C42 C41 C43 109.7(4) . . ?
C42 C41 C44 109.2(4) . . ?
C43 C41 C44 107.4(4) . . ?
C42 C41 C37 109.3(3) . . ?
C43 C41 C37 109.2(3) . . ?
C44 C41 C37 112.1(4) . . ?
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 . . ?
C42B C41B C43B 111(2) . . ?
C42B C41B C44B 109.5(19) . . ?
C43B C41B C44B 107.6(19) . . ?
C42B C41B C37 113.8(19) . . ?
C43B C41B C37 104.6(18) . . ?
C44B C41B C37 109.7(19) . . ?
C41B C42B H42D 109.5 . . ?
C41B C42B H42E 109.5 . . ?
H42D C42B H42E 109.5 . . ?
C41B C42B H42F 109.5 . . ?
H42D C42B H42F 109.5 . . ?
H42E C42B H42F 109.5 . . ?
C41B C43B H43D 109.5 . . ?
C41B C43B H43E 109.5 . . ?
H43D C43B H43E 109.5 . . ?
C41B C43B H43F 109.5 . . ?
H43D C43B H43F 109.5 . . ?
H43E C43B H43F 109.5 . . ?
C41B C44B H44D 109.5 . . ?
C41B C44B H44E 109.5 . . ?
H44D C44B H44E 109.5 . . ?
C41B C44B H44F 109.5 . . ?
H44D C44B H44F 109.5 . . ?
H44E C44B H44F 109.5 . . ?
C47 C45 C39 110.0(2) . . ?
C47 C45 C48 109.7(3) . . ?
C39 C45 C48 108.6(2) . . ?
C47 C45 C46 108.8(3) . . ?
C39 C45 C46 112.5(2) . . ?
C48 C45 C46 107.4(3) . . ?
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 . . ?
Si1 C49 H49A 109.5 . . ?
Si1 C49 H49B 109.5 . . ?
H49A C49 H49B 109.5 . . ?
Si1 C49 H49C 109.5 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
Si1 C50 H50A 109.5 . . ?
Si1 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
Si1 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
Si1 C51 H51A 109.5 . . ?
Si1 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
Si1 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?
Si2 C52 Ca1 77.08(10) . . ?
Si2 C52 H52A 109.5 . . ?
Ca1 C52 H52A 64.4 . . ?
Si2 C52 H52B 109.5 . . ?
Ca1 C52 H52B 172.7 . . ?
H52A C52 H52B 109.5 . . ?
Si2 C52 H52C 109.5 . . ?
Ca1 C52 H52C 70.3 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
Si2 C53 H53A 109.5 . . ?
Si2 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
Si2 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
Si2 C54 H54A 109.5 . . ?
Si2 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
Si2 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
C58 O1 C55 109.3(4) . . ?
C58 O1 Ca1 119.5(3) . . ?
C55 O1 Ca1 130.8(3) . . ?
O1 C55 C56 105.9(5) . . ?
O1 C55 H55A 110.6 . . ?
C56 C55 H55A 110.6 . . ?
O1 C55 H55B 110.6 . . ?
C56 C55 H55B 110.6 . . ?
H55A C55 H55B 108.7 . . ?
C57 C56 C55 105.7(5) . . ?
C57 C56 H56A 110.6 . . ?
C55 C56 H56A 110.6 . . ?
C57 C56 H56B 110.6 . . ?
C55 C56 H56B 110.6 . . ?
H56A C56 H56B 108.7 . . ?
C56 C57 C58 107.3(5) . . ?
C56 C57 H57A 110.3 . . ?
C58 C57 H57A 110.3 . . ?
C56 C57 H57B 110.3 . . ?
C58 C57 H57B 110.3 . . ?
H57A C57 H57B 108.5 . . ?
O1 C58 C57 104.3(5) . . ?
O1 C58 H58A 110.9 . . ?
C57 C58 H58A 110.9 . . ?
O1 C58 H58B 110.9 . . ?
C57 C58 H58B 110.9 . . ?
H58A C58 H58B 108.9 . . ?
C58B O1B C55B 109.3(7) . . ?
C58B O1B Ca1 128.3(6) . . ?
C55B O1B Ca1 120.4(6) . . ?
O1B C55B C56B 103.0(8) . . ?
O1B C55B H55C 111.2 . . ?
C56B C55B H55C 111.2 . . ?
O1B C55B H55D 111.2 . . ?
C56B C55B H55D 111.2 . . ?
H55C C55B H55D 109.1 . . ?
C57B C56B C55B 112.4(8) . . ?
C57B C56B H56C 109.1 . . ?
C55B C56B H56C 109.1 . . ?
C57B C56B H56D 109.1 . . ?
C55B C56B H56D 109.1 . . ?
H56C C56B H56D 107.9 . . ?
C56B C57B C58B 105.1(8) . . ?
C56B C57B H57C 110.7 . . ?
C58B C57B H57C 110.7 . . ?
C56B C57B H57D 110.7 . . ?
C58B C57B H57D 110.7 . . ?
H57C C57B H57D 108.8 . . ?
O1B C58B C57B 108.7(8) . . ?
O1B C58B H58C 109.9 . . ?
C57B C58B H58C 109.9 . . ?
O1B C58B H58D 109.9 . . ?
C57B C58B H58D 109.9 . . ?
H58C C58B H58D 108.3 . . ?
C60 C59 H59A 109.5 . . ?
C60 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C60 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C59 C60 C61 114.9(4) . . ?
C59 C60 H60A 108.5 . . ?
C61 C60 H60A 108.5 . . ?
C59 C60 H60B 108.5 . . ?
C61 C60 H60B 108.5 . . ?
H60A C60 H60B 107.5 . . ?
C61 C61 C60 113.8(4) 2_676 . ?
C61 C61 H61A 108.8 2_676 . ?
C60 C61 H61A 108.8 . . ?
C61 C61 H61B 108.8 2_676 . ?
C60 C61 H61B 108.8 . . ?
H61A C61 H61B 107.7 . . ?

_refine_diff_density_max         0.369
_refine_diff_density_min         -0.294
_refine_diff_density_rms         0.048


####################################################################### 
# 
# 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_AH982F
_database_code_depnum_ccdc_archive 'CCDC 2145432'
loop_
_audit_author_name
_audit_author_address
'Alexander Hinz'
;Karlsruhe Institute of Technology
Germany
;
_audit_update_record             
;
2022-01-29 deposited with the CCDC.	2024-09-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C54 H82 Ca N2 Si2'
_chemical_formula_sum            'C54 H82 Ca N2 Si2'
_chemical_formula_weight         855.47

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'
Si Si 0.0817 0.0704 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   16.4998(8)
_cell_length_b                   16.2635(10)
_cell_length_c                   20.1945(10)
_cell_angle_alpha                90
_cell_angle_beta                 91.354(4)
_cell_angle_gamma                90
_cell_volume                     5417.6(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    29127
_cell_measurement_theta_min      1.57
_cell_measurement_theta_max      29.63

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.049
_exptl_crystal_F_000             1872
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.450
_exptl_crystal_size_mid          0.350
_exptl_crystal_size_min          0.250
_exptl_absorpt_coefficient_mu    0.194
_shelx_estimated_absorpt_T_min   0.918
_shelx_estimated_absorpt_T_max   0.953
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_correction_T_min  0.8776
_exptl_absorpt_correction_T_max  1.0000
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS II'

_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_detector_area_resol_mean 6.67

_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_type              ?
_diffrn_radiation_probe          x-ray
_diffrn_source_target            ?
_diffrn_source_voltage           50
_diffrn_source_current           40
_diffrn_source_power             2.000
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'

_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_measurement_details      
; 154 frames, detector distance = 100 mm
;

_diffrn_reflns_number            36337
_diffrn_reflns_av_unetI/netI     0.0301
_diffrn_reflns_av_R_equivalents  0.0312
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       22
_diffrn_reflns_limit_k_min       -22
_diffrn_reflns_limit_k_max       22
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_limit_l_max       27
_diffrn_reflns_theta_min         1.576
_diffrn_reflns_theta_max         28.999
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             14389
_reflns_number_gt                10093
_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       
;
X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_reduction        
;
X-Area Integrate 1.73.0.0 (STOE, 2018)
X-Area LANA 1.72.3.0 (STOE, 2018)
;
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.82, Darmstadt 2018
;
_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)+(0.0705P)²+1.2183P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14389
_refine_ls_number_parameters     793
_refine_ls_number_restraints     1321
_refine_ls_R_factor_all          0.0756
_refine_ls_R_factor_gt           0.0497
_refine_ls_wR_factor_ref         0.1465
_refine_ls_wR_factor_gt          0.1292
_refine_ls_goodness_of_fit_ref   1.035
_refine_ls_restrained_S_all      1.023
_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 0.48031(5) 0.64618(3) 0.31127(3) 0.05628(19) Uani 0.8628(17) 1 d . . P A
.
Ca1B Ca 0.4430(3) 0.6306(2) 0.29026(18) 0.05628(19) Uani 0.1372(17) 1 d . . P A
.
Si1 Si 0.54854(3) 0.66822(4) 0.16657(2) 0.05968(15) Uani 1 1 d . . . . .
Si2 Si 0.4252(3) 0.8019(3) 0.2012(2) 0.0628(2) Uani 0.699(5) 1 d D U P A 1
C52 C 0.3296(2) 0.7943(2) 0.2476(2) 0.0816(12) Uani 0.699(5) 1 d D U P A 1
H52A H 0.297109 0.843964 0.239930 0.122 Uiso 0.699(5) 1 calc R U P A 1
H52B H 0.342406 0.788813 0.295010 0.122 Uiso 0.699(5) 1 calc R U P A 1
H52C H 0.298909 0.746045 0.232273 0.122 Uiso 0.699(5) 1 calc R U P A 1
C53 C 0.4760(3) 0.8968(2) 0.2309(3) 0.1043(15) Uani 0.699(5) 1 d D U P A 1
H53A H 0.526526 0.904586 0.207105 0.156 Uiso 0.699(5) 1 calc R U P A 1
H53B H 0.488174 0.892036 0.278451 0.156 Uiso 0.699(5) 1 calc R U P A 1
H53C H 0.440211 0.944000 0.222810 0.156 Uiso 0.699(5) 1 calc R U P A 1
C54 C 0.3937(4) 0.8190(4) 0.1128(2) 0.1204(17) Uani 0.699(5) 1 d D U P A 1
H54A H 0.440015 0.839326 0.088128 0.181 Uiso 0.699(5) 1 calc R U P A 1
H54B H 0.349835 0.859653 0.110598 0.181 Uiso 0.699(5) 1 calc R U P A 1
H54C H 0.374637 0.767081 0.093427 0.181 Uiso 0.699(5) 1 calc R U P A 1
Si2B Si 0.4282(7) 0.8012(8) 0.1992(5) 0.0628(2) Uani 0.301(5) 1 d D U P A 2
C52B C 0.3744(8) 0.8321(8) 0.2748(5) 0.106(3) Uani 0.301(5) 1 d D U P A 2
H52D H 0.338286 0.878449 0.264402 0.159 Uiso 0.301(5) 1 calc R U P A 2
H52E H 0.414014 0.848572 0.309164 0.159 Uiso 0.301(5) 1 calc R U P A 2
H52F H 0.342411 0.785669 0.290664 0.159 Uiso 0.301(5) 1 calc R U P A 2
C53B C 0.4877(6) 0.8922(6) 0.1743(6) 0.095(2) Uani 0.301(5) 1 d D U P A 2
H53D H 0.529903 0.875108 0.143888 0.142 Uiso 0.301(5) 1 calc R U P A 2
H53E H 0.512915 0.917473 0.213727 0.142 Uiso 0.301(5) 1 calc R U P A 2
H53F H 0.451699 0.932052 0.152197 0.142 Uiso 0.301(5) 1 calc R U P A 2
C54B C 0.3504(7) 0.7859(8) 0.1316(6) 0.111(3) Uani 0.301(5) 1 d D U P A 2
H54D H 0.327449 0.839214 0.118537 0.166 Uiso 0.301(5) 1 calc R U P A 2
H54E H 0.307192 0.750142 0.147480 0.166 Uiso 0.301(5) 1 calc R U P A 2
H54F H 0.375797 0.760297 0.093372 0.166 Uiso 0.301(5) 1 calc R U P A 2
N1 N 0.38553(7) 0.66957(7) 0.38958(6) 0.0357(2) Uani 1 1 d . . . . .
N2 N 0.48329(10) 0.71629(10) 0.21530(7) 0.0590(4) Uani 1 1 d . . . . .
C1 C 0.30175(9) 0.66118(8) 0.38797(6) 0.0347(3) Uani 1 1 d . . . . .
C2 C 0.25343(9) 0.61492(9) 0.34362(7) 0.0375(3) Uani 1 1 d . . . . .
C3 C 0.16995(9) 0.61669(9) 0.35082(7) 0.0400(3) Uani 1 1 d . . . . .
H3 H 0.137106 0.585655 0.320718 0.048 Uiso 1 1 calc R U . . .
C4 C 0.13148(9) 0.66210(9) 0.40042(7) 0.0383(3) Uani 1 1 d . . . . .
C5 C 0.18030(9) 0.70846(9) 0.44329(7) 0.0370(3) Uani 1 1 d . . . . .
H5 H 0.156140 0.740287 0.476983 0.044 Uiso 1 1 calc R U . . .
C6 C 0.26428(9) 0.70874(8) 0.43738(6) 0.0344(3) Uani 1 1 d . . . . .
C7 C 0.32979(9) 0.74957(8) 0.47250(6) 0.0342(3) Uani 1 1 d . . . . .
C8 C 0.33394(9) 0.80463(8) 0.52545(7) 0.0367(3) Uani 1 1 d . . . . .
H8 H 0.285593 0.821037 0.546404 0.044 Uiso 1 1 calc R U . . .
C9 C 0.40786(9) 0.83561(9) 0.54777(7) 0.0378(3) Uani 1 1 d . . . . .
C10 C 0.47839(9) 0.80943(9) 0.51554(7) 0.0404(3) Uani 1 1 d . . . . .
H10 H 0.529171 0.831452 0.529870 0.049 Uiso 1 1 calc R U . . .
C11 C 0.47702(9) 0.75310(9) 0.46397(7) 0.0374(3) Uani 1 1 d . . . . .
C12 C 0.40105(9) 0.72335(8) 0.44156(6) 0.0344(3) Uani 1 1 d . . . . .
C13 C 0.28961(9) 0.56244(9) 0.29188(7) 0.0392(3) Uani 1 1 d . . . . .
C14 C 0.34905(10) 0.50473(10) 0.30969(7) 0.0465(4) Uani 1 1 d . . . . .
H14 H 0.370702 0.504468 0.353698 0.056 Uiso 1 1 calc R U . A .
C15 C 0.37713(11) 0.44770(10) 0.26430(8) 0.0487(4) Uani 1 1 d . . . . .
C16 C 0.34827(11) 0.45362(11) 0.19923(8) 0.0503(4) Uani 1 1 d . . . . .
H16 H 0.369000 0.416790 0.167278 0.060 Uiso 1 1 calc R U . . .
C17 C 0.29058(10) 0.51090(11) 0.17885(7) 0.0480(4) Uani 1 1 d . . . . .
C18 C 0.26153(10) 0.56484(10) 0.22656(7) 0.0423(3) Uani 1 1 d . . . . .
H18 H 0.221500 0.604205 0.214003 0.051 Uiso 1 1 calc R U . . .
C19 C 0.4236(6) 0.3688(7) 0.2879(4) 0.0579(8) Uani 0.350(3) 1 d D U P A 1
C20 C 0.4346(7) 0.3615(5) 0.3639(3) 0.0723(17) Uani 0.350(3) 1 d D U P A 1
H20A H 0.465067 0.311414 0.374727 0.108 Uiso 0.350(3) 1 calc R U P A 1
H20B H 0.381292 0.359093 0.384198 0.108 Uiso 0.350(3) 1 calc R U P A 1
H20C H 0.464387 0.409514 0.380879 0.108 Uiso 0.350(3) 1 calc R U P A 1
C21 C 0.5069(6) 0.3693(7) 0.2567(4) 0.0694(19) Uani 0.350(3) 1 d D U P A 1
H21A H 0.500671 0.376781 0.208737 0.104 Uiso 0.350(3) 1 calc R U P A 1
H21B H 0.534315 0.316911 0.265955 0.104 Uiso 0.350(3) 1 calc R U P A 1
H21C H 0.539346 0.414473 0.275519 0.104 Uiso 0.350(3) 1 calc R U P A 1
C22 C 0.3778(8) 0.2926(7) 0.2626(5) 0.0644(19) Uani 0.350(3) 1 d D U P A 1
H22A H 0.370817 0.295840 0.214348 0.097 Uiso 0.350(3) 1 calc R U P A 1
H22B H 0.324569 0.290085 0.282964 0.097 Uiso 0.350(3) 1 calc R U P A 1
H22C H 0.408885 0.243107 0.274324 0.097 Uiso 0.350(3) 1 calc R U P A 1
C19B C 0.4362(6) 0.3794(6) 0.2808(4) 0.0579(8) Uani 0.386(3) 1 d D U P A 2
C20B C 0.3829(6) 0.3018(7) 0.2836(5) 0.072(2) Uani 0.386(3) 1 d D U P A 2
H20D H 0.337339 0.311766 0.312836 0.108 Uiso 0.386(3) 1 calc R U P A 2
H20E H 0.415274 0.255630 0.300785 0.108 Uiso 0.386(3) 1 calc R U P A 2
H20F H 0.362136 0.288603 0.239007 0.108 Uiso 0.386(3) 1 calc R U P A 2
C21B C 0.4778(6) 0.3921(5) 0.3486(4) 0.0701(17) Uani 0.386(3) 1 d D U P A 2
H21D H 0.510053 0.343303 0.360173 0.105 Uiso 0.386(3) 1 calc R U P A 2
H21E H 0.436639 0.400725 0.382110 0.105 Uiso 0.386(3) 1 calc R U P A 2
H21F H 0.513345 0.440258 0.346977 0.105 Uiso 0.386(3) 1 calc R U P A 2
C22B C 0.5023(6) 0.3680(6) 0.2294(4) 0.0689(18) Uani 0.386(3) 1 d D U P A 2
H22D H 0.534735 0.319279 0.240721 0.103 Uiso 0.386(3) 1 calc R U P A 2
H22E H 0.537394 0.416614 0.229351 0.103 Uiso 0.386(3) 1 calc R U P A 2
H22F H 0.476979 0.360840 0.185440 0.103 Uiso 0.386(3) 1 calc R U P A 2
C19C C 0.4361(9) 0.3805(9) 0.2910(6) 0.0579(8) Uani 0.179(3) 1 d D U P A 3
C20C C 0.3852(8) 0.3193(8) 0.3310(9) 0.070(2) Uani 0.179(3) 1 d D U P A 3
H20G H 0.359185 0.348383 0.367227 0.105 Uiso 0.179(3) 1 calc R U P A 3
H20H H 0.343622 0.294539 0.301826 0.105 Uiso 0.179(3) 1 calc R U P A 3
H20I H 0.420595 0.276039 0.349192 0.105 Uiso 0.179(3) 1 calc R U P A 3
C21C C 0.5030(9) 0.4180(9) 0.3353(8) 0.064(3) Uani 0.179(3) 1 d D U P A 3
H21G H 0.478551 0.448096 0.371733 0.095 Uiso 0.179(3) 1 calc R U P A 3
H21H H 0.537740 0.374031 0.353264 0.095 Uiso 0.179(3) 1 calc R U P A 3
H21I H 0.535695 0.455733 0.309092 0.095 Uiso 0.179(3) 1 calc R U P A 3
C22C C 0.4762(11) 0.3340(9) 0.2347(6) 0.070(2) Uani 0.179(3) 1 d D U P A 3
H22G H 0.434298 0.309435 0.205758 0.105 Uiso 0.179(3) 1 calc R U P A 3
H22H H 0.508998 0.372180 0.209081 0.105 Uiso 0.179(3) 1 calc R U P A 3
H22I H 0.511043 0.290478 0.253253 0.105 Uiso 0.179(3) 1 calc R U P A 3
C19D C 0.4250(13) 0.3700(13) 0.2923(10) 0.0579(8) Uani 0.085(3) 1 d D U P A 4
C20D C 0.3930(17) 0.3403(17) 0.3595(12) 0.058(3) Uani 0.085(3) 1 d D U P A 4
H20J H 0.336710 0.321936 0.353771 0.088 Uiso 0.085(3) 1 calc R U P A 4
H20K H 0.426473 0.294564 0.375951 0.088 Uiso 0.085(3) 1 calc R U P A 4
H20L H 0.395546 0.385658 0.391468 0.088 Uiso 0.085(3) 1 calc R U P A 4
C21D C 0.5127(13) 0.3985(15) 0.3017(16) 0.069(3) Uani 0.085(3) 1 d D U P A 4
H21M H 0.514860 0.445064 0.332570 0.104 Uiso 0.085(3) 1 calc R U P A 4
H21N H 0.545655 0.353248 0.319760 0.104 Uiso 0.085(3) 1 calc R U P A 4
H21O H 0.534001 0.415589 0.258966 0.104 Uiso 0.085(3) 1 calc R U P A 4
C22D C 0.4233(19) 0.2975(15) 0.2440(12) 0.066(3) Uani 0.085(3) 1 d D U P A 4
H22P H 0.367390 0.278392 0.237392 0.099 Uiso 0.085(3) 1 calc R U P A 4
H22Q H 0.444962 0.314933 0.201484 0.099 Uiso 0.085(3) 1 calc R U P A 4
H22R H 0.456616 0.252592 0.262278 0.099 Uiso 0.085(3) 1 calc R U P A 4
C23 C 0.2650(8) 0.5298(8) 0.1066(7) 0.0589(8) Uani 0.242(10) 1 d D U P B 1
C24 C 0.3177(11) 0.4799(12) 0.0595(12) 0.089(4) Uani 0.242(10) 1 d D U P B 1
H24A H 0.313119 0.421225 0.069944 0.133 Uiso 0.242(10) 1 calc R U P B 1
H24B H 0.374411 0.497095 0.064789 0.133 Uiso 0.242(10) 1 calc R U P B 1
H24C H 0.299220 0.489369 0.013646 0.133 Uiso 0.242(10) 1 calc R U P B 1
C25 C 0.1768(7) 0.5054(12) 0.1002(7) 0.084(3) Uani 0.242(10) 1 d D U P B 1
H25A H 0.154802 0.523441 0.057065 0.126 Uiso 0.242(10) 1 calc R U P B 1
H25B H 0.146311 0.531368 0.135584 0.126 Uiso 0.242(10) 1 calc R U P B 1
H25C H 0.172082 0.445479 0.103643 0.126 Uiso 0.242(10) 1 calc R U P B 1
C26 C 0.2779(11) 0.6200(8) 0.0867(5) 0.081(3) Uani 0.242(10) 1 d D U P B 1
H26A H 0.261815 0.627405 0.040070 0.122 Uiso 0.242(10) 1 calc R U P B 1
H26B H 0.335247 0.634364 0.092974 0.122 Uiso 0.242(10) 1 calc R U P B 1
H26C H 0.244864 0.655635 0.114385 0.122 Uiso 0.242(10) 1 calc R U P B 1
C23B C 0.2497(3) 0.5060(3) 0.1092(2) 0.0589(8) Uani 0.758(10) 1 d D U P B 2
C24B C 0.3020(3) 0.4600(4) 0.0595(4) 0.0784(13) Uani 0.758(10) 1 d D U P B 2
H24D H 0.304565 0.401599 0.071349 0.118 Uiso 0.758(10) 1 calc R U P B 2
H24E H 0.356899 0.483123 0.060442 0.118 Uiso 0.758(10) 1 calc R U P B 2
H24F H 0.278108 0.465831 0.014829 0.118 Uiso 0.758(10) 1 calc R U P B 2
C25B C 0.1700(2) 0.4599(4) 0.1135(2) 0.0774(12) Uani 0.758(10) 1 d D U P B 2
H25D H 0.142930 0.458831 0.069788 0.116 Uiso 0.758(10) 1 calc R U P B 2
H25E H 0.135111 0.487619 0.145147 0.116 Uiso 0.758(10) 1 calc R U P B 2
H25F H 0.180475 0.403440 0.128387 0.116 Uiso 0.758(10) 1 calc R U P B 2
C26B C 0.2352(5) 0.5933(3) 0.08309(18) 0.0963(16) Uani 0.758(10) 1 d D U P B 2
H26D H 0.287000 0.622578 0.081447 0.144 Uiso 0.758(10) 1 calc R U P B 2
H26E H 0.198731 0.622465 0.112631 0.144 Uiso 0.758(10) 1 calc R U P B 2
H26F H 0.210564 0.590623 0.038503 0.144 Uiso 0.758(10) 1 calc R U P B 2
C27 C 0.04027(10) 0.65431(10) 0.41104(8) 0.0460(3) Uani 1 1 d . . . . .
C28 C -0.00683(13) 0.63232(15) 0.34737(11) 0.0715(6) Uani 1 1 d . . . . .
H28A H 0.004072 0.673460 0.313258 0.107 Uiso 1 1 calc R U . . .
H28B H -0.065001 0.631391 0.356071 0.107 Uiso 1 1 calc R U . . .
H28C H 0.010261 0.578014 0.331973 0.107 Uiso 1 1 calc R U . . .
C29 C 0.02787(14) 0.58747(17) 0.46192(14) 0.0907(8) Uani 1 1 d . . . . .
H29A H -0.030253 0.580290 0.469012 0.136 Uiso 1 1 calc R U . . .
H29B H 0.054995 0.603049 0.503755 0.136 Uiso 1 1 calc R U . . .
H29C H 0.050842 0.535770 0.445945 0.136 Uiso 1 1 calc R U . . .
C30 C 0.00437(12) 0.73473(14) 0.43644(12) 0.0732(6) Uani 1 1 d . . . . .
H30A H 0.012938 0.778479 0.403972 0.110 Uiso 1 1 calc R U . . .
H30B H 0.031037 0.749619 0.478626 0.110 Uiso 1 1 calc R U . . .
H30C H -0.053875 0.727631 0.442989 0.110 Uiso 1 1 calc R U . . .
C31 C 0.41403(14) 0.89773(13) 0.60538(11) 0.0413(4) Uani 0.915(3) 1 d D U P C 1
C32 C 0.33211(14) 0.91105(13) 0.63814(10) 0.0590(6) Uani 0.915(3) 1 d D U P C 1
H32A H 0.293988 0.936217 0.606189 0.089 Uiso 0.915(3) 1 calc R U P C 1
H32B H 0.339392 0.947416 0.676514 0.089 Uiso 0.915(3) 1 calc R U P C 1
H32C H 0.310619 0.858012 0.652646 0.089 Uiso 0.915(3) 1 calc R U P C 1
C33 C 0.47397(17) 0.86669(14) 0.65852(10) 0.0682(7) Uani 0.915(3) 1 d D U P C 1
H33A H 0.527226 0.858698 0.639031 0.102 Uiso 0.915(3) 1 calc R U P C 1
H33B H 0.454684 0.814310 0.676244 0.102 Uiso 0.915(3) 1 calc R U P C 1
H33C H 0.478440 0.907154 0.694384 0.102 Uiso 0.915(3) 1 calc R U P C 1
C34 C 0.44374(13) 0.98064(11) 0.58026(9) 0.0486(4) Uani 0.915(3) 1 d D U P C 1
H34A H 0.495851 0.973377 0.558703 0.073 Uiso 0.915(3) 1 calc R U P C 1
H34B H 0.450491 1.018674 0.617631 0.073 Uiso 0.915(3) 1 calc R U P C 1
H34C H 0.403979 1.003137 0.548322 0.073 Uiso 0.915(3) 1 calc R U P C 1
C31B C 0.4233(11) 0.8889(12) 0.6039(10) 0.0413(4) Uani 0.085(3) 1 d D U P C 2
C32B C 0.3799(13) 0.9685(11) 0.5829(10) 0.057(3) Uani 0.085(3) 1 d D U P C 2
H32D H 0.384090 0.975848 0.534916 0.085 Uiso 0.085(3) 1 calc R U P C 2
H32E H 0.405310 1.015326 0.605814 0.085 Uiso 0.085(3) 1 calc R U P C 2
H32F H 0.322702 0.965158 0.594489 0.085 Uiso 0.085(3) 1 calc R U P C 2
C33B C 0.3809(13) 0.8540(12) 0.6641(9) 0.054(3) Uani 0.085(3) 1 d D U P C 2
H33D H 0.325212 0.838595 0.651549 0.082 Uiso 0.085(3) 1 calc R U P C 2
H33E H 0.380003 0.895578 0.699201 0.082 Uiso 0.085(3) 1 calc R U P C 2
H33F H 0.410271 0.805285 0.680267 0.082 Uiso 0.085(3) 1 calc R U P C 2
C34B C 0.5105(10) 0.9114(13) 0.6238(10) 0.057(3) Uani 0.085(3) 1 d D U P C 2
H34D H 0.534936 0.942997 0.588099 0.085 Uiso 0.085(3) 1 calc R U P C 2
H34E H 0.541832 0.861080 0.631776 0.085 Uiso 0.085(3) 1 calc R U P C 2
H34F H 0.510488 0.944622 0.664305 0.085 Uiso 0.085(3) 1 calc R U P C 2
C35 C 0.55285(9) 0.72210(9) 0.43432(7) 0.0384(3) Uani 1 1 d . . . . .
C36 C 0.60279(9) 0.77300(9) 0.39811(8) 0.0430(3) Uani 1 1 d . . . . .
H36 H 0.586686 0.828230 0.389966 0.052 Uiso 1 1 calc R U . . .
C37 C 0.67629(10) 0.74492(10) 0.37330(9) 0.0469(4) Uani 1 1 d . . . . .
C38 C 0.69855(10) 0.66441(10) 0.38703(9) 0.0465(4) Uani 1 1 d . . . . .
H38 H 0.748703 0.644864 0.371051 0.056 Uiso 1 1 calc R U . . .
C39 C 0.65069(9) 0.61073(9) 0.42325(7) 0.0415(3) Uani 1 1 d . . . . .
C40 C 0.57680(9) 0.64027(9) 0.44493(7) 0.0415(3) Uani 1 1 d . . . . .
H40 H 0.541640 0.604125 0.467500 0.050 Uiso 1 1 calc R U . A .
C41 C 0.7302(3) 0.8041(2) 0.3345(2) 0.0594(7) Uani 0.824(9) 1 d D U P D 1
C42 C 0.6794(2) 0.8595(2) 0.2882(2) 0.0695(10) Uani 0.824(9) 1 d D U P D 1
H42A H 0.715437 0.892658 0.261119 0.104 Uiso 0.824(9) 1 calc R U P D 1
H42B H 0.645440 0.895784 0.314582 0.104 Uiso 0.824(9) 1 calc R U P D 1
H42C H 0.644731 0.825282 0.259289 0.104 Uiso 0.824(9) 1 calc R U P D 1
C43 C 0.7762(3) 0.8576(3) 0.3851(2) 0.0871(12) Uani 0.824(9) 1 d D U P D 1
H43A H 0.813709 0.893820 0.362044 0.131 Uiso 0.824(9) 1 calc R U P D 1
H43B H 0.806878 0.822314 0.416066 0.131 Uiso 0.824(9) 1 calc R U P D 1
H43C H 0.737592 0.890904 0.409654 0.131 Uiso 0.824(9) 1 calc R U P D 1
C44 C 0.7904(5) 0.7563(6) 0.2928(3) 0.0853(15) Uani 0.824(9) 1 d D U P D 1
H44A H 0.760956 0.715936 0.265298 0.128 Uiso 0.824(9) 1 calc R U P D 1
H44B H 0.829345 0.727731 0.322020 0.128 Uiso 0.824(9) 1 calc R U P D 1
H44C H 0.819297 0.794509 0.264203 0.128 Uiso 0.824(9) 1 calc R U P D 1
C41B C 0.7438(13) 0.7999(10) 0.3456(11) 0.0594(7) Uani 0.176(9) 1 d D U P D 2
C42B C 0.7030(10) 0.8785(9) 0.3200(12) 0.071(3) Uani 0.176(9) 1 d D U P D 2
H42D H 0.739180 0.906615 0.289532 0.106 Uiso 0.176(9) 1 calc R U P D 2
H42E H 0.691539 0.914722 0.357336 0.106 Uiso 0.176(9) 1 calc R U P D 2
H42F H 0.652187 0.864409 0.296536 0.106 Uiso 0.176(9) 1 calc R U P D 2
C43B C 0.8072(11) 0.8199(13) 0.4002(9) 0.084(3) Uani 0.176(9) 1 d D U P D 2
H43D H 0.851971 0.850778 0.381124 0.126 Uiso 0.176(9) 1 calc R U P D 2
H43E H 0.827911 0.768721 0.419732 0.126 Uiso 0.176(9) 1 calc R U P D 2
H43F H 0.781978 0.853153 0.434616 0.126 Uiso 0.176(9) 1 calc R U P D 2
C44B C 0.785(3) 0.760(2) 0.2864(14) 0.067(4) Uani 0.176(9) 1 d D U P D 2
H44D H 0.743815 0.738710 0.255318 0.101 Uiso 0.176(9) 1 calc R U P D 2
H44E H 0.819929 0.714895 0.302029 0.101 Uiso 0.176(9) 1 calc R U P D 2
H44F H 0.818169 0.801266 0.264054 0.101 Uiso 0.176(9) 1 calc R U P D 2
C45 C 0.68401(11) 0.52546(11) 0.44234(9) 0.0536(4) Uani 1 1 d . . . . .
C46 C 0.75540(15) 0.53751(17) 0.49163(14) 0.0903(8) Uani 1 1 d . . . . .
H46A H 0.776003 0.483727 0.506015 0.135 Uiso 1 1 calc R U . . .
H46B H 0.737059 0.568381 0.530167 0.135 Uiso 1 1 calc R U . . .
H46C H 0.798671 0.568114 0.470142 0.135 Uiso 1 1 calc R U . . .
C47 C 0.71301(17) 0.47966(13) 0.38137(13) 0.0820(7) Uani 1 1 d . . . . .
H47A H 0.667632 0.472858 0.349646 0.123 Uiso 1 1 calc R U . . .
H47B H 0.733773 0.425490 0.394580 0.123 Uiso 1 1 calc R U . . .
H47C H 0.756241 0.511211 0.360703 0.123 Uiso 1 1 calc R U . . .
C48 C 0.62120(13) 0.47339(12) 0.47719(11) 0.0651(5) Uani 1 1 d . . . . .
H48A H 0.573411 0.466376 0.447993 0.098 Uiso 1 1 calc R U . . .
H48B H 0.605366 0.500896 0.518077 0.098 Uiso 1 1 calc R U . . .
H48C H 0.644416 0.419413 0.487907 0.098 Uiso 1 1 calc R U . . .
C49 C 0.60307(16) 0.58981(16) 0.22107(12) 0.0823(7) Uani 1 1 d . . . . .
H49A H 0.627232 0.617482 0.259864 0.123 Uiso 1 1 calc R U . A .
H49B H 0.645825 0.563188 0.195900 0.123 Uiso 1 1 calc R U . . .
H49C H 0.564323 0.548256 0.235599 0.123 Uiso 1 1 calc R U . . .
C50 C 0.62788(16) 0.7343(2) 0.12951(13) 0.1023(10) Uani 1 1 d . . . . .
H50A H 0.664975 0.699939 0.104301 0.153 Uiso 1 1 calc R U . . .
H50B H 0.658297 0.762858 0.164856 0.153 Uiso 1 1 calc R U . . .
H50C H 0.602090 0.774765 0.099895 0.153 Uiso 1 1 calc R U . . .
C51 C 0.5019(2) 0.6080(2) 0.09729(13) 0.1164(11) Uani 1 1 d . . . . .
H51A H 0.467876 0.644216 0.069617 0.175 Uiso 1 1 calc R U . . .
H51B H 0.468565 0.563786 0.115281 0.175 Uiso 1 1 calc R U . . .
H51C H 0.544716 0.584147 0.070469 0.175 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 Ca1B 0.781(5) . ?
Ca1 N2 2.2502(15) . ?
Ca1 N1 2.2820(12) . ?
Ca1 C49 2.904(2) . ?
Ca1 C35 2.9985(17) . ?
Ca1 C40 3.1026(17) . ?
Ca1 C14 3.1592(19) . ?
Ca1 Si1 3.1765(6) . ?
Ca1 C12 3.2203(14) . ?
Ca1 Si2 3.477(5) . ?
Ca1 Si2B 3.483(12) . ?
Ca1B N2 2.173(3) . ?
Ca1B N1 2.326(3) . ?
Ca1B C14 2.604(5) . ?
Ca1B C13 2.764(6) . ?
Ca1B C49 3.089(4) . ?
Ca1B C1 3.129(3) . ?
Ca1B Si1 3.139(3) . ?
Ca1B C15 3.206(5) . ?
Ca1B Si2 3.326(6) . ?
Ca1B Si2B 3.335(13) . ?
Si1 N2 1.6699(16) . ?
Si1 C51 1.860(3) . ?
Si1 C50 1.864(2) . ?
Si1 C49 1.897(2) . ?
Si2 N2 1.711(6) . ?
Si2 C53 1.848(5) . ?
Si2 C52 1.858(5) . ?
Si2 C54 1.867(5) . ?
C52 H52A 0.9800 . ?
C52 H52B 0.9800 . ?
C52 H52C 0.9800 . ?
C53 H53A 0.9800 . ?
C53 H53B 0.9800 . ?
C53 H53C 0.9800 . ?
C54 H54A 0.9800 . ?
C54 H54B 0.9800 . ?
C54 H54C 0.9800 . ?
Si2B N2 1.681(14) . ?
Si2B C53B 1.850(8) . ?
Si2B C52B 1.853(8) . ?
Si2B C54B 1.868(8) . ?
C52B H52D 0.9800 . ?
C52B H52E 0.9800 . ?
C52B H52F 0.9800 . ?
C53B H53D 0.9800 . ?
C53B H53E 0.9800 . ?
C53B H53F 0.9800 . ?
C54B H54D 0.9800 . ?
C54B H54E 0.9800 . ?
C54B H54F 0.9800 . ?
N1 C12 1.3855(18) . ?
N1 C1 1.3887(19) . ?
C1 C2 1.404(2) . ?
C1 C6 1.4161(18) . ?
C2 C3 1.389(2) . ?
C2 C13 1.4853(19) . ?
C3 C4 1.408(2) . ?
C3 H3 0.9500 . ?
C4 C5 1.391(2) . ?
C4 C27 1.530(2) . ?
C5 C6 1.394(2) . ?
C5 H5 0.9500 . ?
C6 C7 1.441(2) . ?
C7 C8 1.3952(19) . ?
C7 C12 1.4105(19) . ?
C8 C9 1.385(2) . ?
C8 H8 0.9500 . ?
C9 C10 1.412(2) . ?
C9 C31B 1.45(2) . ?
C9 C31 1.542(3) . ?
C10 C11 1.387(2) . ?
C10 H10 0.9500 . ?
C11 C12 1.408(2) . ?
C11 C35 1.488(2) . ?
C13 C18 1.388(2) . ?
C13 C14 1.398(2) . ?
C14 C15 1.391(2) . ?
C14 H14 0.9500 . ?
C15 C16 1.391(2) . ?
C15 C19B 1.511(11) . ?
C15 C19C 1.552(17) . ?
C15 C19 1.563(12) . ?
C15 C19D 1.59(2) . ?
C16 C17 1.387(2) . ?
C16 H16 0.9500 . ?
C17 C18 1.396(2) . ?
C17 C23 1.540(14) . ?
C17 C23B 1.548(4) . ?
C18 H18 0.9500 . ?
C19 C21 1.526(9) . ?
C19 C22 1.532(8) . ?
C19 C20 1.546(8) . ?
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 . ?
C19B C21B 1.530(8) . ?
C19B C22B 1.534(8) . ?
C19B C20B 1.540(8) . ?
C20B H20D 0.9800 . ?
C20B H20E 0.9800 . ?
C20B H20F 0.9800 . ?
C21B H21D 0.9800 . ?
C21B H21E 0.9800 . ?
C21B H21F 0.9800 . ?
C22B H22D 0.9800 . ?
C22B H22E 0.9800 . ?
C22B H22F 0.9800 . ?
C19C C22C 1.529(9) . ?
C19C C21C 1.531(9) . ?
C19C C20C 1.542(9) . ?
C20C H20G 0.9800 . ?
C20C H20H 0.9800 . ?
C20C H20I 0.9800 . ?
C21C H21G 0.9800 . ?
C21C H21H 0.9800 . ?
C21C H21I 0.9800 . ?
C22C H22G 0.9800 . ?
C22C H22H 0.9800 . ?
C22C H22I 0.9800 . ?
C19D C21D 1.529(10) . ?
C19D C22D 1.530(10) . ?
C19D C20D 1.546(10) . ?
C20D H20J 0.9800 . ?
C20D H20K 0.9800 . ?
C20D H20L 0.9800 . ?
C21D H21M 0.9800 . ?
C21D H21N 0.9800 . ?
C21D H21O 0.9800 . ?
C22D H22P 0.9800 . ?
C22D H22Q 0.9800 . ?
C22D H22R 0.9800 . ?
C23 C25 1.512(9) . ?
C23 C26 1.536(9) . ?
C23 C24 1.537(8) . ?
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 . ?
C23B C25B 1.518(4) . ?
C23B C26B 1.531(5) . ?
C23B C24B 1.534(4) . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
C25B H25D 0.9800 . ?
C25B H25E 0.9800 . ?
C25B H25F 0.9800 . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
C27 C29 1.513(3) . ?
C27 C28 1.529(3) . ?
C27 C30 1.529(3) . ?
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 C34 1.526(3) . ?
C31 C33 1.528(3) . ?
C31 C32 1.534(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C31B C33B 1.528(10) . ?
C31B C34B 1.528(10) . ?
C31B C32B 1.534(10) . ?
C32B H32D 0.9800 . ?
C32B H32E 0.9800 . ?
C32B H32F 0.9800 . ?
C33B H33D 0.9800 . ?
C33B H33E 0.9800 . ?
C33B H33F 0.9800 . ?
C34B H34D 0.9800 . ?
C34B H34E 0.9800 . ?
C34B H34F 0.9800 . ?
C35 C36 1.388(2) . ?
C35 C40 1.403(2) . ?
C36 C37 1.400(2) . ?
C36 H36 0.9500 . ?
C37 C38 1.386(2) . ?
C37 C41 1.537(5) . ?
C37 C41B 1.54(2) . ?
C38 C39 1.396(2) . ?
C38 H38 0.9500 . ?
C39 C40 1.391(2) . ?
C39 C45 1.538(2) . ?
C40 H40 0.9500 . ?
C41 C43 1.530(4) . ?
C41 C44 1.530(3) . ?
C41 C42 1.534(4) . ?
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 . ?
C41B C42B 1.529(10) . ?
C41B C44B 1.534(9) . ?
C41B C43B 1.536(10) . ?
C42B H42D 0.9800 . ?
C42B H42E 0.9800 . ?
C42B H42F 0.9800 . ?
C43B H43D 0.9800 . ?
C43B H43E 0.9800 . ?
C43B H43F 0.9800 . ?
C44B H44D 0.9800 . ?
C44B H44E 0.9800 . ?
C44B H44F 0.9800 . ?
C45 C48 1.523(3) . ?
C45 C47 1.526(3) . ?
C45 C46 1.537(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 . ?
C49 H49A 0.9800 . ?
C49 H49B 0.9800 . ?
C49 H49C 0.9800 . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?
C51 H51A 0.9800 . ?
C51 H51B 0.9800 . ?
C51 H51C 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
Ca1B Ca1 N2 74.3(2) . . ?
Ca1B Ca1 N1 83.5(2) . . ?
N2 Ca1 N1 122.80(5) . . ?
Ca1B Ca1 C49 96.3(2) . . ?
N2 Ca1 C49 65.79(6) . . ?
N1 Ca1 C49 170.64(6) . . ?
Ca1B Ca1 C35 151.3(2) . . ?
N2 Ca1 C35 119.25(6) . . ?
N1 Ca1 C35 67.90(4) . . ?
C49 Ca1 C35 112.28(7) . . ?
Ca1B Ca1 C40 147.6(2) . . ?
N2 Ca1 C40 138.06(6) . . ?
N1 Ca1 C40 75.42(4) . . ?
C49 Ca1 C40 100.64(6) . . ?
C35 Ca1 C40 26.53(4) . . ?
Ca1B Ca1 C14 39.5(2) . . ?
N2 Ca1 C14 112.90(6) . . ?
N1 Ca1 C14 69.36(4) . . ?
C49 Ca1 C14 104.59(7) . . ?
C35 Ca1 C14 124.64(4) . . ?
C40 Ca1 C14 108.89(4) . . ?
Ca1B Ca1 Si1 80.1(2) . . ?
N2 Ca1 Si1 30.12(4) . . ?
N1 Ca1 Si1 151.91(4) . . ?
C49 Ca1 Si1 36.01(5) . . ?
C35 Ca1 Si1 124.93(4) . . ?
C40 Ca1 Si1 128.17(4) . . ?
C14 Ca1 Si1 109.31(4) . . ?
Ca1B Ca1 C12 103.9(2) . . ?
N2 Ca1 C12 121.59(5) . . ?
N1 Ca1 C12 21.68(4) . . ?
C49 Ca1 C12 159.74(7) . . ?
C35 Ca1 C12 47.49(4) . . ?
C40 Ca1 C12 60.74(4) . . ?
C14 Ca1 C12 90.03(4) . . ?
Si1 Ca1 C12 150.14(3) . . ?
Ca1B Ca1 Si2 72.4(3) . . ?
N2 Ca1 Si2 24.60(9) . . ?
N1 Ca1 Si2 98.55(9) . . ?
C49 Ca1 Si2 90.26(9) . . ?
C35 Ca1 Si2 108.85(8) . . ?
C40 Ca1 Si2 134.42(8) . . ?
C14 Ca1 Si2 110.81(8) . . ?
Si1 Ca1 Si2 54.72(8) . . ?
C12 Ca1 Si2 97.67(8) . . ?
Ca1B Ca1 Si2B 72.7(3) . . ?
N2 Ca1 Si2B 23.56(19) . . ?
N1 Ca1 Si2B 99.62(19) . . ?
C49 Ca1 Si2B 89.20(19) . . ?
C35 Ca1 Si2B 109.15(17) . . ?
C40 Ca1 Si2B 134.55(17) . . ?
C14 Ca1 Si2B 111.23(16) . . ?
Si1 Ca1 Si2B 53.69(19) . . ?
C12 Ca1 Si2B 98.63(19) . . ?
Ca1 Ca1B N2 85.5(3) . . ?
Ca1 Ca1B N1 77.0(2) . . ?
N2 Ca1B N1 124.32(17) . . ?
Ca1 Ca1B C14 129.5(3) . . ?
N2 Ca1B C14 143.3(3) . . ?
N1 Ca1B C14 80.09(11) . . ?
Ca1 Ca1B C13 146.4(3) . . ?
N2 Ca1B C13 124.1(2) . . ?
N1 Ca1B C13 72.97(11) . . ?
C14 Ca1B C13 30.01(7) . . ?
Ca1 Ca1B C49 69.1(2) . . ?
N2 Ca1B C49 62.85(10) . . ?
N1 Ca1B C49 144.9(2) . . ?
C14 Ca1B C49 114.67(13) . . ?
C13 Ca1B C49 135.39(17) . . ?
Ca1 Ca1B C1 101.3(2) . . ?
N2 Ca1B C1 125.62(13) . . ?
N1 Ca1B C1 24.25(6) . . ?
C14 Ca1B C1 64.84(9) . . ?
C13 Ca1B C1 50.24(7) . . ?
C49 Ca1B C1 167.66(17) . . ?
Ca1 Ca1B Si1 85.7(2) . . ?
N2 Ca1B Si1 30.24(6) . . ?
N1 Ca1B Si1 151.4(2) . . ?
C14 Ca1B Si1 128.07(16) . . ?
C13 Ca1B Si1 127.80(18) . . ?
C49 Ca1B Si1 35.46(5) . . ?
C1 Ca1B Si1 155.04(12) . . ?
Ca1 Ca1B C15 130.4(3) . . ?
N2 Ca1B C15 126.09(18) . . ?
N1 Ca1B C15 104.48(14) . . ?
C14 Ca1B C15 25.06(6) . . ?
C13 Ca1B C15 47.36(9) . . ?
C49 Ca1B C15 90.95(10) . . ?
C1 Ca1B C15 89.76(12) . . ?
Si1 Ca1B C15 104.05(11) . . ?
Ca1 Ca1B Si2 94.7(3) . . ?
N2 Ca1B Si2 27.20(10) . . ?
N1 Ca1B Si2 101.89(13) . . ?
C14 Ca1B Si2 134.0(2) . . ?
C13 Ca1B Si2 105.88(16) . . ?
C49 Ca1B Si2 90.04(12) . . ?
C1 Ca1B Si2 98.67(12) . . ?
Si1 Ca1B Si2 56.62(10) . . ?
C15 Ca1B Si2 131.58(19) . . ?
Ca1 Ca1B Si2B 94.4(3) . . ?
N2 Ca1B Si2B 26.1(2) . . ?
N1 Ca1B Si2B 102.9(2) . . ?
C14 Ca1B Si2B 134.5(3) . . ?
C13 Ca1B Si2B 106.6(2) . . ?
C49 Ca1B Si2B 88.9(2) . . ?
C1 Ca1B Si2B 99.8(2) . . ?
Si1 Ca1B Si2B 55.5(2) . . ?
C15 Ca1B Si2B 131.4(2) . . ?
N2 Si1 C51 115.40(14) . . ?
N2 Si1 C50 115.82(13) . . ?
C51 Si1 C50 106.48(15) . . ?
N2 Si1 C49 106.04(9) . . ?
C51 Si1 C49 105.32(15) . . ?
C50 Si1 C49 107.00(12) . . ?
N2 Si1 Ca1B 40.94(8) . . ?
C51 Si1 Ca1B 105.58(15) . . ?
C50 Si1 Ca1B 147.13(15) . . ?
C49 Si1 Ca1B 70.85(10) . . ?
N2 Si1 Ca1 42.55(5) . . ?
C51 Si1 Ca1 118.90(11) . . ?
C50 Si1 Ca1 134.58(10) . . ?
C49 Si1 Ca1 64.16(7) . . ?
Ca1B Si1 Ca1 14.20(10) . . ?
N2 Si2 C53 112.2(3) . . ?
N2 Si2 C52 109.9(3) . . ?
C53 Si2 C52 106.0(3) . . ?
N2 Si2 C54 115.0(3) . . ?
C53 Si2 C54 107.4(4) . . ?
C52 Si2 C54 105.7(3) . . ?
N2 Si2 Ca1B 35.49(12) . . ?
C53 Si2 Ca1B 119.3(3) . . ?
C52 Si2 Ca1B 74.69(19) . . ?
C54 Si2 Ca1B 131.3(3) . . ?
N2 Si2 Ca1 33.20(11) . . ?
C53 Si2 Ca1 106.9(2) . . ?
C52 Si2 Ca1 80.84(19) . . ?
C54 Si2 Ca1 141.5(3) . . ?
Ca1B Si2 Ca1 12.94(9) . . ?
Si2 C52 H52A 109.5 . . ?
Si2 C52 H52B 109.5 . . ?
H52A C52 H52B 109.5 . . ?
Si2 C52 H52C 109.5 . . ?
H52A C52 H52C 109.5 . . ?
H52B C52 H52C 109.5 . . ?
Si2 C53 H53A 109.5 . . ?
Si2 C53 H53B 109.5 . . ?
H53A C53 H53B 109.5 . . ?
Si2 C53 H53C 109.5 . . ?
H53A C53 H53C 109.5 . . ?
H53B C53 H53C 109.5 . . ?
Si2 C54 H54A 109.5 . . ?
Si2 C54 H54B 109.5 . . ?
H54A C54 H54B 109.5 . . ?
Si2 C54 H54C 109.5 . . ?
H54A C54 H54C 109.5 . . ?
H54B C54 H54C 109.5 . . ?
N2 Si2B C53B 114.9(7) . . ?
N2 Si2B C52B 109.3(6) . . ?
C53B Si2B C52B 105.9(7) . . ?
N2 Si2B C54B 113.0(7) . . ?
C53B Si2B C54B 105.6(7) . . ?
C52B Si2B C54B 107.7(8) . . ?
N2 Si2B Ca1B 34.6(2) . . ?
C53B Si2B Ca1B 141.5(6) . . ?
C52B Si2B Ca1B 78.5(5) . . ?
C54B Si2B Ca1B 109.4(6) . . ?
N2 Si2B Ca1 32.3(2) . . ?
C53B Si2B Ca1 129.1(6) . . ?
C52B Si2B Ca1 77.1(4) . . ?
C54B Si2B Ca1 122.2(6) . . ?
Ca1B Si2B Ca1 12.93(10) . . ?
Si2B C52B H52D 109.5 . . ?
Si2B C52B H52E 109.5 . . ?
H52D C52B H52E 109.5 . . ?
Si2B C52B H52F 109.5 . . ?
H52D C52B H52F 109.5 . . ?
H52E C52B H52F 109.5 . . ?
Si2B C53B H53D 109.5 . . ?
Si2B C53B H53E 109.5 . . ?
H53D C53B H53E 109.5 . . ?
Si2B C53B H53F 109.5 . . ?
H53D C53B H53F 109.5 . . ?
H53E C53B H53F 109.5 . . ?
Si2B C54B H54D 109.5 . . ?
Si2B C54B H54E 109.5 . . ?
H54D C54B H54E 109.5 . . ?
Si2B C54B H54F 109.5 . . ?
H54D C54B H54F 109.5 . . ?
H54E C54B H54F 109.5 . . ?
C12 N1 C1 104.23(11) . . ?
C12 N1 Ca1 120.85(9) . . ?
C1 N1 Ca1 131.72(9) . . ?
C12 N1 Ca1B 138.86(17) . . ?
C1 N1 Ca1B 112.26(16) . . ?
Ca1 N1 Ca1B 19.49(13) . . ?
Si1 N2 Si2B 128.6(3) . . ?
Si1 N2 Si2 130.48(16) . . ?
Si1 N2 Ca1B 108.82(11) . . ?
Si2B N2 Ca1B 119.3(3) . . ?
Si2 N2 Ca1B 117.31(18) . . ?
Si1 N2 Ca1 107.33(8) . . ?
Si2B N2 Ca1 124.1(3) . . ?
Si2 N2 Ca1 122.19(16) . . ?
Ca1B N2 Ca1 20.25(14) . . ?
N1 C1 C2 128.15(12) . . ?
N1 C1 C6 112.39(12) . . ?
C2 C1 C6 119.44(13) . . ?
N1 C1 Ca1B 43.49(12) . . ?
C2 C1 Ca1B 86.15(13) . . ?
C6 C1 Ca1B 151.07(14) . . ?
C3 C2 C1 118.15(12) . . ?
C3 C2 C13 120.12(13) . . ?
C1 C2 C13 121.68(13) . . ?
C2 C3 C4 123.40(14) . . ?
C2 C3 H3 118.3 . . ?
C4 C3 H3 118.3 . . ?
C5 C4 C3 117.59(13) . . ?
C5 C4 C27 120.98(13) . . ?
C3 C4 C27 121.18(13) . . ?
C4 C5 C6 120.72(13) . . ?
C4 C5 H5 119.6 . . ?
C6 C5 H5 119.6 . . ?
C5 C6 C1 120.68(13) . . ?
C5 C6 C7 134.04(12) . . ?
C1 C6 C7 105.28(12) . . ?
C8 C7 C12 120.48(13) . . ?
C8 C7 C6 134.08(13) . . ?
C12 C7 C6 105.43(11) . . ?
C9 C8 C7 120.65(13) . . ?
C9 C8 H8 119.7 . . ?
C7 C8 H8 119.7 . . ?
C8 C9 C10 117.98(13) . . ?
C8 C9 C31B 127.7(7) . . ?
C10 C9 C31B 114.2(7) . . ?
C8 C9 C31 121.71(14) . . ?
C10 C9 C31 120.31(15) . . ?
C11 C10 C9 123.11(14) . . ?
C11 C10 H10 118.4 . . ?
C9 C10 H10 118.4 . . ?
C10 C11 C12 117.83(13) . . ?
C10 C11 C35 121.81(14) . . ?
C12 C11 C35 120.33(13) . . ?
N1 C12 C11 127.41(12) . . ?
N1 C12 C7 112.67(12) . . ?
C11 C12 C7 119.91(12) . . ?
N1 C12 Ca1 37.47(6) . . ?
C11 C12 Ca1 91.20(8) . . ?
C7 C12 Ca1 147.00(10) . . ?
C18 C13 C14 118.66(13) . . ?
C18 C13 C2 121.44(14) . . ?
C14 C13 C2 119.72(13) . . ?
C18 C13 Ca1B 105.23(13) . . ?
C14 C13 Ca1B 68.63(12) . . ?
C2 C13 Ca1B 99.27(12) . . ?
C15 C14 C13 121.37(14) . . ?
C15 C14 Ca1B 102.50(13) . . ?
C13 C14 Ca1B 81.36(13) . . ?
C15 C14 Ca1 104.67(12) . . ?
C13 C14 Ca1 89.45(10) . . ?
Ca1B C14 Ca1 11.00(10) . . ?
C15 C14 H14 119.3 . . ?
C13 C14 H14 119.3 . . ?
Ca1B C14 H14 86.1 . . ?
Ca1 C14 H14 75.6 . . ?
C16 C15 C14 117.69(15) . . ?
C16 C15 C19B 117.7(3) . . ?
C14 C15 C19B 124.6(3) . . ?
C16 C15 C19C 125.1(5) . . ?
C14 C15 C19C 117.2(5) . . ?
C16 C15 C19 119.9(4) . . ?
C14 C15 C19 121.0(4) . . ?
C16 C15 C19D 123.2(7) . . ?
C14 C15 C19D 117.9(7) . . ?
C16 C15 Ca1B 101.39(14) . . ?
C14 C15 Ca1B 52.44(11) . . ?
C19B C15 Ca1B 115.6(4) . . ?
C19C C15 Ca1B 112.9(5) . . ?
C19 C15 Ca1B 123.4(4) . . ?
C19D C15 Ca1B 121.1(7) . . ?
C17 C16 C15 122.96(14) . . ?
C17 C16 H16 118.5 . . ?
C15 C16 H16 118.5 . . ?
C16 C17 C18 117.49(14) . . ?
C16 C17 C23 125.9(5) . . ?
C18 C17 C23 115.9(5) . . ?
C16 C17 C23B 121.06(19) . . ?
C18 C17 C23B 120.7(2) . . ?
C13 C18 C17 121.71(15) . . ?
C13 C18 H18 119.1 . . ?
C17 C18 H18 119.1 . . ?
C21 C19 C22 108.0(8) . . ?
C21 C19 C20 108.9(7) . . ?
C22 C19 C20 108.3(7) . . ?
C21 C19 C15 108.1(7) . . ?
C22 C19 C15 109.2(8) . . ?
C20 C19 C15 114.2(7) . . ?
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 . . ?
C15 C19B C21B 111.8(7) . . ?
C15 C19B C22B 113.9(6) . . ?
C21B C19B C22B 108.1(7) . . ?
C15 C19B C20B 104.1(7) . . ?
C21B C19B C20B 108.8(7) . . ?
C22B C19B C20B 110.0(8) . . ?
C19B C20B H20D 109.5 . . ?
C19B C20B H20E 109.5 . . ?
H20D C20B H20E 109.5 . . ?
C19B C20B H20F 109.5 . . ?
H20D C20B H20F 109.5 . . ?
H20E C20B H20F 109.5 . . ?
C19B C21B H21D 109.5 . . ?
C19B C21B H21E 109.5 . . ?
H21D C21B H21E 109.5 . . ?
C19B C21B H21F 109.5 . . ?
H21D C21B H21F 109.5 . . ?
H21E C21B H21F 109.5 . . ?
C19B C22B H22D 109.5 . . ?
C19B C22B H22E 109.5 . . ?
H22D C22B H22E 109.5 . . ?
C19B C22B H22F 109.5 . . ?
H22D C22B H22F 109.5 . . ?
H22E C22B H22F 109.5 . . ?
C22C C19C C21C 108.2(10) . . ?
C22C C19C C20C 108.7(11) . . ?
C21C C19C C20C 110.2(10) . . ?
C22C C19C C15 111.7(10) . . ?
C21C C19C C15 111.1(10) . . ?
C20C C19C C15 107.0(9) . . ?
C19C C20C H20G 109.5 . . ?
C19C C20C H20H 109.5 . . ?
H20G C20C H20H 109.5 . . ?
C19C C20C H20I 109.5 . . ?
H20G C20C H20I 109.5 . . ?
H20H C20C H20I 109.5 . . ?
C19C C21C H21G 109.5 . . ?
C19C C21C H21H 109.5 . . ?
H21G C21C H21H 109.5 . . ?
C19C C21C H21I 109.5 . . ?
H21G C21C H21I 109.5 . . ?
H21H C21C H21I 109.5 . . ?
C19C C22C H22G 109.5 . . ?
C19C C22C H22H 109.5 . . ?
H22G C22C H22H 109.5 . . ?
C19C C22C H22I 109.5 . . ?
H22G C22C H22I 109.5 . . ?
H22H C22C H22I 109.5 . . ?
C21D C19D C22D 108.4(12) . . ?
C21D C19D C20D 109.1(12) . . ?
C22D C19D C20D 108.5(12) . . ?
C21D C19D C15 105.3(15) . . ?
C22D C19D C15 112.7(15) . . ?
C20D C19D C15 112.6(15) . . ?
C19D C20D H20J 109.5 . . ?
C19D C20D H20K 109.5 . . ?
H20J C20D H20K 109.5 . . ?
C19D C20D H20L 109.5 . . ?
H20J C20D H20L 109.5 . . ?
H20K C20D H20L 109.5 . . ?
C19D C21D H21M 109.5 . . ?
C19D C21D H21N 109.5 . . ?
H21M C21D H21N 109.5 . . ?
C19D C21D H21O 109.5 . . ?
H21M C21D H21O 109.5 . . ?
H21N C21D H21O 109.5 . . ?
C19D C22D H22P 109.5 . . ?
C19D C22D H22Q 109.5 . . ?
H22P C22D H22Q 109.5 . . ?
C19D C22D H22R 109.5 . . ?
H22P C22D H22R 109.5 . . ?
H22Q C22D H22R 109.5 . . ?
C25 C23 C26 111.6(9) . . ?
C25 C23 C24 111.4(10) . . ?
C26 C23 C24 105.0(9) . . ?
C25 C23 C17 105.7(9) . . ?
C26 C23 C17 113.7(9) . . ?
C24 C23 C17 109.5(13) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C25B C23B C26B 110.4(3) . . ?
C25B C23B C24B 107.4(3) . . ?
C26B C23B C24B 108.2(4) . . ?
C25B C23B C17 109.4(3) . . ?
C26B C23B C17 109.0(3) . . ?
C24B C23B C17 112.3(4) . . ?
C23B C24B H24D 109.5 . . ?
C23B C24B H24E 109.5 . . ?
H24D C24B H24E 109.5 . . ?
C23B C24B H24F 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C23B C25B H25D 109.5 . . ?
C23B C25B H25E 109.5 . . ?
H25D C25B H25E 109.5 . . ?
C23B C25B H25F 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
C23B C26B H26D 109.5 . . ?
C23B C26B H26E 109.5 . . ?
H26D C26B H26E 109.5 . . ?
C23B C26B H26F 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C29 C27 C28 109.20(18) . . ?
C29 C27 C30 109.09(18) . . ?
C28 C27 C30 106.79(16) . . ?
C29 C27 C4 107.68(14) . . ?
C28 C27 C4 112.55(14) . . ?
C30 C27 C4 111.48(14) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C34 C31 C33 108.53(19) . . ?
C34 C31 C32 108.18(17) . . ?
C33 C31 C32 107.82(19) . . ?
C34 C31 C9 110.13(16) . . ?
C33 C31 C9 110.09(16) . . ?
C32 C31 C9 112.00(17) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C9 C31B C33B 109.0(13) . . ?
C9 C31B C34B 119.9(14) . . ?
C33B C31B C34B 109.0(13) . . ?
C9 C31B C32B 102.5(13) . . ?
C33B C31B C32B 108.3(13) . . ?
C34B C31B C32B 107.5(13) . . ?
C31B C32B H32D 109.5 . . ?
C31B C32B H32E 109.5 . . ?
H32D C32B H32E 109.5 . . ?
C31B C32B H32F 109.5 . . ?
H32D C32B H32F 109.5 . . ?
H32E C32B H32F 109.5 . . ?
C31B C33B H33D 109.5 . . ?
C31B C33B H33E 109.5 . . ?
H33D C33B H33E 109.5 . . ?
C31B C33B H33F 109.5 . . ?
H33D C33B H33F 109.5 . . ?
H33E C33B H33F 109.5 . . ?
C31B C34B H34D 109.5 . . ?
C31B C34B H34E 109.5 . . ?
H34D C34B H34E 109.5 . . ?
C31B C34B H34F 109.5 . . ?
H34D C34B H34F 109.5 . . ?
H34E C34B H34F 109.5 . . ?
C36 C35 C40 118.51(13) . . ?
C36 C35 C11 121.69(13) . . ?
C40 C35 C11 119.76(13) . . ?
C36 C35 Ca1 92.25(10) . . ?
C40 C35 Ca1 80.88(9) . . ?
C11 C35 Ca1 98.62(9) . . ?
C35 C36 C37 121.61(14) . . ?
C35 C36 H36 119.2 . . ?
C37 C36 H36 119.2 . . ?
C38 C37 C36 117.67(14) . . ?
C38 C37 C41 122.64(19) . . ?
C36 C37 C41 119.65(19) . . ?
C38 C37 C41B 115.4(6) . . ?
C36 C37 C41B 125.4(7) . . ?
C37 C38 C39 123.03(14) . . ?
C37 C38 H38 118.5 . . ?
C39 C38 H38 118.5 . . ?
C40 C39 C38 117.39(14) . . ?
C40 C39 C45 122.92(14) . . ?
C38 C39 C45 119.49(14) . . ?
C39 C40 C35 121.69(14) . . ?
C39 C40 Ca1 99.93(10) . . ?
C35 C40 Ca1 72.60(9) . . ?
C39 C40 H40 119.2 . . ?
C35 C40 H40 119.2 . . ?
Ca1 C40 H40 97.5 . . ?
C43 C41 C44 109.8(4) . . ?
C43 C41 C42 109.2(3) . . ?
C44 C41 C42 108.3(3) . . ?
C43 C41 C37 107.5(3) . . ?
C44 C41 C37 110.7(5) . . ?
C42 C41 C37 111.3(3) . . ?
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 . . ?
C42B C41B C44B 106.8(12) . . ?
C42B C41B C43B 110.6(12) . . ?
C44B C41B C43B 110.0(12) . . ?
C42B C41B C37 106.9(13) . . ?
C44B C41B C37 112(2) . . ?
C43B C41B C37 110.4(14) . . ?
C41B C42B H42D 109.5 . . ?
C41B C42B H42E 109.5 . . ?
H42D C42B H42E 109.5 . . ?
C41B C42B H42F 109.5 . . ?
H42D C42B H42F 109.5 . . ?
H42E C42B H42F 109.5 . . ?
C41B C43B H43D 109.5 . . ?
C41B C43B H43E 109.5 . . ?
H43D C43B H43E 109.5 . . ?
C41B C43B H43F 109.5 . . ?
H43D C43B H43F 109.5 . . ?
H43E C43B H43F 109.5 . . ?
C41B C44B H44D 109.5 . . ?
C41B C44B H44E 109.5 . . ?
H44D C44B H44E 109.5 . . ?
C41B C44B H44F 109.5 . . ?
H44D C44B H44F 109.5 . . ?
H44E C44B H44F 109.5 . . ?
C48 C45 C47 109.34(17) . . ?
C48 C45 C46 106.93(18) . . ?
C47 C45 C46 109.56(19) . . ?
C48 C45 C39 111.97(14) . . ?
C47 C45 C39 110.79(15) . . ?
C46 C45 C39 108.14(16) . . ?
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 . . ?
Si1 C49 Ca1 79.83(7) . . ?
Si1 C49 Ca1B 73.68(10) . . ?
Ca1 C49 Ca1B 14.56(9) . . ?
Si1 C49 H49A 109.5 . . ?
Ca1 C49 H49A 68.3 . . ?
Ca1B C49 H49A 82.9 . . ?
Si1 C49 H49B 109.5 . . ?
Ca1 C49 H49B 170.4 . . ?
Ca1B C49 H49B 164.4 . . ?
H49A C49 H49B 109.5 . . ?
Si1 C49 H49C 109.5 . . ?
Ca1 C49 H49C 63.9 . . ?
Ca1B C49 H49C 56.1 . . ?
H49A C49 H49C 109.5 . . ?
H49B C49 H49C 109.5 . . ?
Si1 C50 H50A 109.5 . . ?
Si1 C50 H50B 109.5 . . ?
H50A C50 H50B 109.5 . . ?
Si1 C50 H50C 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
Si1 C51 H51A 109.5 . . ?
Si1 C51 H51B 109.5 . . ?
H51A C51 H51B 109.5 . . ?
Si1 C51 H51C 109.5 . . ?
H51A C51 H51C 109.5 . . ?
H51B C51 H51C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 Ca1 Ca1B N2 126.78(9) . . . . ?
C49 Ca1 Ca1B N2 -62.64(10) . . . . ?
C35 Ca1 Ca1B N2 122.9(4) . . . . ?
C40 Ca1 Ca1B N2 176.0(3) . . . . ?
C14 Ca1 Ca1B N2 -168.0(3) . . . . ?
Si1 Ca1 Ca1B N2 -30.33(5) . . . . ?
C12 Ca1 Ca1B N2 119.41(8) . . . . ?
Si2 Ca1 Ca1B N2 25.63(10) . . . . ?
Si2B Ca1 Ca1B N2 24.5(2) . . . . ?
N2 Ca1 Ca1B N1 -126.78(9) . . . . ?
C49 Ca1 Ca1B N1 170.58(6) . . . . ?
C35 Ca1 Ca1B N1 -3.9(5) . . . . ?
C40 Ca1 Ca1B N1 49.3(4) . . . . ?
C14 Ca1 Ca1B N1 65.2(3) . . . . ?
Si1 Ca1 Ca1B N1 -157.11(7) . . . . ?
C12 Ca1 Ca1B N1 -7.37(10) . . . . ?
Si2 Ca1 Ca1B N1 -101.15(12) . . . . ?
Si2B Ca1 Ca1B N1 -102.2(2) . . . . ?
N2 Ca1 Ca1B C14 168.0(3) . . . . ?
N1 Ca1 Ca1B C14 -65.2(3) . . . . ?
C49 Ca1 Ca1B C14 105.4(3) . . . . ?
C35 Ca1 Ca1B C14 -69.1(6) . . . . ?
C40 Ca1 Ca1B C14 -16.0(6) . . . . ?
Si1 Ca1 Ca1B C14 137.7(3) . . . . ?
C12 Ca1 Ca1B C14 -72.6(3) . . . . ?
Si2 Ca1 Ca1B C14 -166.4(3) . . . . ?
Si2B Ca1 Ca1B C14 -167.5(4) . . . . ?
N2 Ca1 Ca1B C13 -153.9(5) . . . . ?
N1 Ca1 Ca1B C13 -27.1(5) . . . . ?
C49 Ca1 Ca1B C13 143.5(5) . . . . ?
C35 Ca1 Ca1B C13 -31.0(9) . . . . ?
C40 Ca1 Ca1B C13 22.2(8) . . . . ?
C14 Ca1 Ca1B C13 38.1(3) . . . . ?
Si1 Ca1 Ca1B C13 175.8(5) . . . . ?
C12 Ca1 Ca1B C13 -34.5(5) . . . . ?
Si2 Ca1 Ca1B C13 -128.3(5) . . . . ?
Si2B Ca1 Ca1B C13 -129.3(6) . . . . ?
N2 Ca1 Ca1B C49 62.64(10) . . . . ?
N1 Ca1 Ca1B C49 -170.58(6) . . . . ?
C35 Ca1 Ca1B C49 -174.5(5) . . . . ?
C40 Ca1 Ca1B C49 -121.3(4) . . . . ?
C14 Ca1 Ca1B C49 -105.4(3) . . . . ?
Si1 Ca1 Ca1B C49 32.31(8) . . . . ?
C12 Ca1 Ca1B C49 -177.95(11) . . . . ?
Si2 Ca1 Ca1B C49 88.27(12) . . . . ?
Si2B Ca1 Ca1B C49 87.2(2) . . . . ?
N2 Ca1 Ca1B C1 -125.44(16) . . . . ?
N1 Ca1 Ca1B C1 1.33(9) . . . . ?
C49 Ca1 Ca1B C1 171.91(9) . . . . ?
C35 Ca1 Ca1B C1 -2.5(6) . . . . ?
C40 Ca1 Ca1B C1 50.6(5) . . . . ?
C14 Ca1 Ca1B C1 66.6(2) . . . . ?
Si1 Ca1 Ca1B C1 -155.77(15) . . . . ?
C12 Ca1 Ca1B C1 -6.03(18) . . . . ?
Si2 Ca1 Ca1B C1 -99.82(16) . . . . ?
Si2B Ca1 Ca1B C1 -100.9(2) . . . . ?
N2 Ca1 Ca1B Si1 30.33(5) . . . . ?
N1 Ca1 Ca1B Si1 157.11(7) . . . . ?
C49 Ca1 Ca1B Si1 -32.31(8) . . . . ?
C35 Ca1 Ca1B Si1 153.2(4) . . . . ?
C40 Ca1 Ca1B Si1 -153.6(3) . . . . ?
C14 Ca1 Ca1B Si1 -137.7(3) . . . . ?
C12 Ca1 Ca1B Si1 149.74(5) . . . . ?
Si2 Ca1 Ca1B Si1 55.96(10) . . . . ?
Si2B Ca1 Ca1B Si1 54.9(2) . . . . ?
N2 Ca1 Ca1B C15 135.1(3) . . . . ?
N1 Ca1 Ca1B C15 -98.1(3) . . . . ?
C49 Ca1 Ca1B C15 72.5(3) . . . . ?
C35 Ca1 Ca1B C15 -102.0(5) . . . . ?
C40 Ca1 Ca1B C15 -48.8(5) . . . . ?
C14 Ca1 Ca1B C15 -32.88(17) . . . . ?
Si1 Ca1 Ca1B C15 104.8(3) . . . . ?
C12 Ca1 Ca1B C15 -105.5(2) . . . . ?
Si2 Ca1 Ca1B C15 160.7(3) . . . . ?
Si2B Ca1 Ca1B C15 159.7(4) . . . . ?
N2 Ca1 Ca1B Si2 -25.63(10) . . . . ?
N1 Ca1 Ca1B Si2 101.15(12) . . . . ?
C49 Ca1 Ca1B Si2 -88.27(12) . . . . ?
C35 Ca1 Ca1B Si2 97.3(5) . . . . ?
C40 Ca1 Ca1B Si2 150.4(3) . . . . ?
C14 Ca1 Ca1B Si2 166.4(3) . . . . ?
Si1 Ca1 Ca1B Si2 -55.96(10) . . . . ?
C12 Ca1 Ca1B Si2 93.78(12) . . . . ?
N2 Ca1 Ca1B Si2B -24.5(2) . . . . ?
N1 Ca1 Ca1B Si2B 102.2(2) . . . . ?
C49 Ca1 Ca1B Si2B -87.2(2) . . . . ?
C35 Ca1 Ca1B Si2B 98.4(5) . . . . ?
C40 Ca1 Ca1B Si2B 151.5(4) . . . . ?
C14 Ca1 Ca1B Si2B 167.5(4) . . . . ?
Si1 Ca1 Ca1B Si2B -54.9(2) . . . . ?
C12 Ca1 Ca1B Si2B 94.9(2) . . . . ?
C51 Si1 N2 Si2B -74.2(5) . . . . ?
C50 Si1 N2 Si2B 51.1(5) . . . . ?
C49 Si1 N2 Si2B 169.6(4) . . . . ?
Ca1B Si1 N2 Si2B -158.8(5) . . . . ?
Ca1 Si1 N2 Si2B 179.9(5) . . . . ?
C51 Si1 N2 Si2 -73.5(3) . . . . ?
C50 Si1 N2 Si2 51.8(3) . . . . ?
C49 Si1 N2 Si2 170.3(2) . . . . ?
Ca1B Si1 N2 Si2 -158.1(3) . . . . ?
Ca1 Si1 N2 Si2 -179.4(3) . . . . ?
C51 Si1 N2 Ca1B 84.6(2) . . . . ?
C50 Si1 N2 Ca1B -150.0(2) . . . . ?
C49 Si1 N2 Ca1B -31.5(2) . . . . ?
Ca1 Si1 N2 Ca1B -21.26(15) . . . . ?
C51 Si1 N2 Ca1 105.89(14) . . . . ?
C50 Si1 N2 Ca1 -128.76(11) . . . . ?
C49 Si1 N2 Ca1 -10.27(14) . . . . ?
Ca1B Si1 N2 Ca1 21.26(15) . . . . ?
C53B Si2B N2 Si1 -55.5(8) . . . . ?
C52B Si2B N2 Si1 -174.4(5) . . . . ?
C54B Si2B N2 Si1 65.8(8) . . . . ?
Ca1B Si2B N2 Si1 156.9(5) . . . . ?
Ca1 Si2B N2 Si1 -179.9(5) . . . . ?
C53B Si2B N2 Ca1B 147.6(6) . . . . ?
C52B Si2B N2 Ca1B 28.7(8) . . . . ?
C54B Si2B N2 Ca1B -91.1(7) . . . . ?
Ca1 Si2B N2 Ca1B 23.17(18) . . . . ?
C53B Si2B N2 Ca1 124.4(6) . . . . ?
C52B Si2B N2 Ca1 5.5(8) . . . . ?
C54B Si2B N2 Ca1 -114.3(6) . . . . ?
Ca1B Si2B N2 Ca1 -23.17(18) . . . . ?
C53 Si2 N2 Si1 -93.5(3) . . . . ?
C52 Si2 N2 Si1 148.8(2) . . . . ?
C54 Si2 N2 Si1 29.7(4) . . . . ?
Ca1B Si2 N2 Si1 156.6(3) . . . . ?
Ca1 Si2 N2 Si1 179.3(3) . . . . ?
C53 Si2 N2 Ca1B 109.8(3) . . . . ?
C52 Si2 N2 Ca1B -7.8(4) . . . . ?
C54 Si2 N2 Ca1B -126.9(4) . . . . ?
Ca1 Si2 N2 Ca1B 22.69(16) . . . . ?
C53 Si2 N2 Ca1 87.1(3) . . . . ?
C52 Si2 N2 Ca1 -30.5(4) . . . . ?
C54 Si2 N2 Ca1 -149.6(3) . . . . ?
Ca1B Si2 N2 Ca1 -22.69(16) . . . . ?
C12 N1 C1 C2 178.40(14) . . . . ?
Ca1 N1 C1 C2 19.2(2) . . . . ?
Ca1B N1 C1 C2 17.8(2) . . . . ?
C12 N1 C1 C6 0.36(15) . . . . ?
Ca1 N1 C1 C6 -158.83(10) . . . . ?
Ca1B N1 C1 C6 -160.26(12) . . . . ?
C12 N1 C1 Ca1B 160.62(16) . . . . ?
Ca1 N1 C1 Ca1B 1.42(10) . . . . ?
N1 C1 C2 C3 -178.96(13) . . . . ?
C6 C1 C2 C3 -1.1(2) . . . . ?
Ca1B C1 C2 C3 -166.81(14) . . . . ?
N1 C1 C2 C13 3.5(2) . . . . ?
C6 C1 C2 C13 -178.54(13) . . . . ?
Ca1B C1 C2 C13 15.70(14) . . . . ?
C1 C2 C3 C4 -0.3(2) . . . . ?
C13 C2 C3 C4 177.21(13) . . . . ?
C2 C3 C4 C5 1.2(2) . . . . ?
C2 C3 C4 C27 -173.05(14) . . . . ?
C3 C4 C5 C6 -0.7(2) . . . . ?
C27 C4 C5 C6 173.55(13) . . . . ?
C4 C5 C6 C1 -0.6(2) . . . . ?
C4 C5 C6 C7 179.33(14) . . . . ?
N1 C1 C6 C5 179.75(12) . . . . ?
C2 C1 C6 C5 1.5(2) . . . . ?
Ca1B C1 C6 C5 151.0(2) . . . . ?
N1 C1 C6 C7 -0.21(15) . . . . ?
C2 C1 C6 C7 -178.43(12) . . . . ?
Ca1B C1 C6 C7 -28.9(3) . . . . ?
C5 C6 C7 C8 -0.5(3) . . . . ?
C1 C6 C7 C8 179.49(15) . . . . ?
C5 C6 C7 C12 -179.99(15) . . . . ?
C1 C6 C7 C12 -0.04(14) . . . . ?
C12 C7 C8 C9 1.2(2) . . . . ?
C6 C7 C8 C9 -178.31(15) . . . . ?
C7 C8 C9 C10 -0.3(2) . . . . ?
C7 C8 C9 C31B -176.1(9) . . . . ?
C7 C8 C9 C31 178.89(14) . . . . ?
C8 C9 C10 C11 -1.5(2) . . . . ?
C31B C9 C10 C11 174.8(8) . . . . ?
C31 C9 C10 C11 179.27(15) . . . . ?
C9 C10 C11 C12 2.4(2) . . . . ?
C9 C10 C11 C35 -175.43(13) . . . . ?
C1 N1 C12 C11 -179.37(13) . . . . ?
Ca1 N1 C12 C11 -17.35(19) . . . . ?
Ca1B N1 C12 C11 -27.2(3) . . . . ?
C1 N1 C12 C7 -0.39(15) . . . . ?
Ca1 N1 C12 C7 161.62(9) . . . . ?
Ca1B N1 C12 C7 151.78(17) . . . . ?
C1 N1 C12 Ca1 -162.01(14) . . . . ?
Ca1B N1 C12 Ca1 -9.84(14) . . . . ?
C10 C11 C12 N1 177.47(13) . . . . ?
C35 C11 C12 N1 -4.7(2) . . . . ?
C10 C11 C12 C7 -1.4(2) . . . . ?
C35 C11 C12 C7 176.40(12) . . . . ?
C10 C11 C12 Ca1 167.01(12) . . . . ?
C35 C11 C12 Ca1 -15.15(13) . . . . ?
C8 C7 C12 N1 -179.33(12) . . . . ?
C6 C7 C12 N1 0.27(15) . . . . ?
C8 C7 C12 C11 -0.3(2) . . . . ?
C6 C7 C12 C11 179.34(12) . . . . ?
C8 C7 C12 Ca1 -158.71(12) . . . . ?
C6 C7 C12 Ca1 20.9(2) . . . . ?
C3 C2 C13 C18 50.2(2) . . . . ?
C1 C2 C13 C18 -132.35(16) . . . . ?
C3 C2 C13 C14 -124.87(17) . . . . ?
C1 C2 C13 C14 52.6(2) . . . . ?
C3 C2 C13 Ca1B 164.52(14) . . . . ?
C1 C2 C13 Ca1B -18.04(16) . . . . ?
C18 C13 C14 C15 -3.2(3) . . . . ?
C2 C13 C14 C15 171.97(16) . . . . ?
Ca1B C13 C14 C15 -99.42(19) . . . . ?
C18 C13 C14 Ca1B 96.18(16) . . . . ?
C2 C13 C14 Ca1B -88.61(16) . . . . ?
C18 C13 C14 Ca1 103.66(14) . . . . ?
C2 C13 C14 Ca1 -81.13(14) . . . . ?
Ca1B C13 C14 Ca1 7.48(8) . . . . ?
C13 C14 C15 C16 4.4(3) . . . . ?
Ca1B C14 C15 C16 -83.0(2) . . . . ?
Ca1 C14 C15 C16 -94.07(17) . . . . ?
C13 C14 C15 C19B -175.1(4) . . . . ?
Ca1B C14 C15 C19B 97.5(4) . . . . ?
Ca1 C14 C15 C19B 86.4(4) . . . . ?
C13 C14 C15 C19C -173.5(5) . . . . ?
Ca1B C14 C15 C19C 99.1(5) . . . . ?
Ca1 C14 C15 C19C 88.0(5) . . . . ?
C13 C14 C15 C19 -162.3(4) . . . . ?
Ca1B C14 C15 C19 110.3(4) . . . . ?
Ca1 C14 C15 C19 99.2(4) . . . . ?
C13 C14 C15 C19D -163.2(9) . . . . ?
Ca1B C14 C15 C19D 109.3(9) . . . . ?
Ca1 C14 C15 C19D 98.3(9) . . . . ?
C13 C14 C15 Ca1B 87.41(19) . . . . ?
Ca1 C14 C15 Ca1B -11.09(10) . . . . ?
C14 C15 C16 C17 -3.1(3) . . . . ?
C19B C15 C16 C17 176.4(4) . . . . ?
C19C C15 C16 C17 174.7(6) . . . . ?
C19 C15 C16 C17 163.7(4) . . . . ?
C19D C15 C16 C17 163.9(9) . . . . ?
Ca1B C15 C16 C17 -56.5(2) . . . . ?
C15 C16 C17 C18 0.5(3) . . . . ?
C15 C16 C17 C23 170.3(6) . . . . ?
C15 C16 C17 C23B -169.6(3) . . . . ?
C14 C13 C18 C17 0.6(3) . . . . ?
C2 C13 C18 C17 -174.57(15) . . . . ?
Ca1B C13 C18 C17 74.20(18) . . . . ?
C16 C17 C18 C13 0.8(3) . . . . ?
C23 C17 C18 C13 -170.1(6) . . . . ?
C23B C17 C18 C13 170.9(3) . . . . ?
C16 C15 C19 C21 72.1(7) . . . . ?
C14 C15 C19 C21 -121.5(6) . . . . ?
Ca1B C15 C19 C21 -58.6(7) . . . . ?
C16 C15 C19 C22 -45.1(8) . . . . ?
C14 C15 C19 C22 121.3(6) . . . . ?
Ca1B C15 C19 C22 -175.8(5) . . . . ?
C16 C15 C19 C20 -166.5(6) . . . . ?
C14 C15 C19 C20 -0.1(9) . . . . ?
Ca1B C15 C19 C20 62.8(8) . . . . ?
C16 C15 C19B C21B 166.5(5) . . . . ?
C14 C15 C19B C21B -14.0(8) . . . . ?
Ca1B C15 C19B C21B 46.6(7) . . . . ?
C16 C15 C19B C22B 43.6(8) . . . . ?
C14 C15 C19B C22B -136.9(6) . . . . ?
Ca1B C15 C19B C22B -76.3(7) . . . . ?
C16 C15 C19B C20B -76.2(6) . . . . ?
C14 C15 C19B C20B 103.3(6) . . . . ?
Ca1B C15 C19B C20B 163.9(5) . . . . ?
C16 C15 C19C C22C 14.5(11) . . . . ?
C14 C15 C19C C22C -167.7(8) . . . . ?
Ca1B C15 C19C C22C -109.5(9) . . . . ?
C16 C15 C19C C21C 135.4(8) . . . . ?
C14 C15 C19C C21C -46.9(10) . . . . ?
Ca1B C15 C19C C21C 11.4(10) . . . . ?
C16 C15 C19C C20C -104.3(9) . . . . ?
C14 C15 C19C C20C 73.5(10) . . . . ?
Ca1B C15 C19C C20C 131.7(9) . . . . ?
C16 C15 C19D C21D 108.4(13) . . . . ?
C14 C15 C19D C21D -84.7(14) . . . . ?
Ca1B C15 C19D C21D -23.8(15) . . . . ?
C16 C15 C19D C22D -9.7(16) . . . . ?
C14 C15 C19D C22D 157.3(13) . . . . ?
Ca1B C15 C19D C22D -141.8(13) . . . . ?
C16 C15 C19D C20D -132.8(14) . . . . ?
C14 C15 C19D C20D 34.1(17) . . . . ?
Ca1B C15 C19D C20D 95.0(15) . . . . ?
C16 C17 C23 C25 116.1(8) . . . . ?
C18 C17 C23 C25 -74.0(8) . . . . ?
C16 C17 C23 C26 -121.2(9) . . . . ?
C18 C17 C23 C26 48.7(10) . . . . ?
C16 C17 C23 C24 -4.1(11) . . . . ?
C18 C17 C23 C24 165.9(8) . . . . ?
C16 C17 C23B C25B 94.9(3) . . . . ?
C18 C17 C23B C25B -74.9(3) . . . . ?
C16 C17 C23B C26B -144.2(3) . . . . ?
C18 C17 C23B C26B 46.0(4) . . . . ?
C16 C17 C23B C24B -24.3(4) . . . . ?
C18 C17 C23B C24B 165.9(3) . . . . ?
C5 C4 C27 C29 -82.7(2) . . . . ?
C3 C4 C27 C29 91.4(2) . . . . ?
C5 C4 C27 C28 156.91(16) . . . . ?
C3 C4 C27 C28 -29.0(2) . . . . ?
C5 C4 C27 C30 36.9(2) . . . . ?
C3 C4 C27 C30 -149.00(16) . . . . ?
C8 C9 C31 C34 -113.60(18) . . . . ?
C10 C9 C31 C34 65.6(2) . . . . ?
C8 C9 C31 C33 126.77(19) . . . . ?
C10 C9 C31 C33 -54.1(2) . . . . ?
C8 C9 C31 C32 6.8(2) . . . . ?
C10 C9 C31 C32 -174.00(16) . . . . ?
C8 C9 C31B C33B 48.9(15) . . . . ?
C10 C9 C31B C33B -127.0(10) . . . . ?
C8 C9 C31B C34B 175.4(10) . . . . ?
C10 C9 C31B C34B -0.6(15) . . . . ?
C8 C9 C31B C32B -65.7(13) . . . . ?
C10 C9 C31B C32B 118.3(10) . . . . ?
C10 C11 C35 C36 -67.7(2) . . . . ?
C12 C11 C35 C36 114.55(17) . . . . ?
C10 C11 C35 C40 109.87(17) . . . . ?
C12 C11 C35 C40 -67.88(19) . . . . ?
C10 C11 C35 Ca1 -165.76(12) . . . . ?
C12 C11 C35 Ca1 16.49(14) . . . . ?
C40 C35 C36 C37 -1.1(2) . . . . ?
C11 C35 C36 C37 176.49(15) . . . . ?
Ca1 C35 C36 C37 -81.94(16) . . . . ?
C35 C36 C37 C38 -1.0(3) . . . . ?
C35 C36 C37 C41 -178.9(2) . . . . ?
C35 C36 C37 C41B -166.5(8) . . . . ?
C36 C37 C38 C39 1.0(3) . . . . ?
C41 C37 C38 C39 178.8(2) . . . . ?
C41B C37 C38 C39 167.9(8) . . . . ?
C37 C38 C39 C40 1.3(3) . . . . ?
C37 C38 C39 C45 -173.67(16) . . . . ?
C38 C39 C40 C35 -3.5(2) . . . . ?
C45 C39 C40 C35 171.22(15) . . . . ?
C38 C39 C40 Ca1 72.05(15) . . . . ?
C45 C39 C40 Ca1 -113.18(14) . . . . ?
C36 C35 C40 C39 3.5(2) . . . . ?
C11 C35 C40 C39 -174.15(14) . . . . ?
Ca1 C35 C40 C39 91.08(15) . . . . ?
C36 C35 C40 Ca1 -87.59(13) . . . . ?
C11 C35 C40 Ca1 94.77(13) . . . . ?
C38 C37 C41 C43 -98.4(3) . . . . ?
C36 C37 C41 C43 79.4(3) . . . . ?
C38 C37 C41 C44 21.6(5) . . . . ?
C36 C37 C41 C44 -160.7(4) . . . . ?
C38 C37 C41 C42 142.1(3) . . . . ?
C36 C37 C41 C42 -40.1(4) . . . . ?
C38 C37 C41B C42B 167.9(10) . . . . ?
C36 C37 C41B C42B -26.4(14) . . . . ?
C38 C37 C41B C44B 51.2(14) . . . . ?
C36 C37 C41B C44B -143.1(12) . . . . ?
C38 C37 C41B C43B -71.8(14) . . . . ?
C36 C37 C41B C43B 94.0(11) . . . . ?
C40 C39 C45 C48 9.5(2) . . . . ?
C38 C39 C45 C48 -175.82(17) . . . . ?
C40 C39 C45 C47 131.87(19) . . . . ?
C38 C39 C45 C47 -53.5(2) . . . . ?
C40 C39 C45 C46 -108.0(2) . . . . ?
C38 C39 C45 C46 66.6(2) . . . . ?
N2 Si1 C49 Ca1 7.70(10) . . . . ?
C51 Si1 C49 Ca1 -115.09(13) . . . . ?
C50 Si1 C49 Ca1 131.88(12) . . . . ?
Ca1B Si1 C49 Ca1 -13.57(10) . . . . ?
N2 Si1 C49 Ca1B 21.27(14) . . . . ?
C51 Si1 C49 Ca1B -101.52(16) . . . . ?
C50 Si1 C49 Ca1B 145.45(16) . . . . ?
Ca1 Si1 C49 Ca1B 13.57(10) . . . . ?

_refine_diff_density_max         0.290
_refine_diff_density_min         -0.395
_refine_diff_density_rms         0.044


####################################################################### 
# 
# 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_AH981C2
_database_code_depnum_ccdc_archive 'CCDC 2145438'
loop_
_audit_author_name
_audit_author_address
'Alexander Hinz'
;Karlsruhe Institute of Technology
Germany
;
_audit_update_record             
;
2022-01-29 deposited with the CCDC.	2024-09-09 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/3
_shelx_SHELXL_version_number     2018/3
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C52 H73 Ca N O'
_chemical_formula_sum            'C52 H73 Ca N O'
_chemical_formula_weight         768.19

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'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

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

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

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

_cell_length_a                   13.1101(5)
_cell_length_b                   13.6268(5)
_cell_length_c                   14.1886(6)
_cell_angle_alpha                74.213(3)
_cell_angle_beta                 86.447(3)
_cell_angle_gamma                76.820(3)
_cell_volume                     2374.91(17)
_cell_formula_units_Z            2
_cell_measurement_temperature    200(2)
_cell_measurement_reflns_used    25104
_cell_measurement_theta_min      1.49
_cell_measurement_theta_max      29.61

_exptl_crystal_description       block
_exptl_crystal_colour            yellow
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.074
_exptl_crystal_F_000             840
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.350
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.167
_shelx_estimated_absorpt_T_min   0.944
_shelx_estimated_absorpt_T_max   0.967
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
STOE LANA, absorption correction by scaling of reflection intensities.
J. Koziskova, F. Hahn, J. Richter, J. Kozisek, "Comparison of different
absorption corrections on the model structure of tetrakis(μ₂-acetato)-
diaqua-di-copper(II)", Acta Chimica Slovaca, vol. 9, no. 2, 2016, pp. 136 - 140.
;
_exptl_absorpt_correction_T_min  0.9275
_exptl_absorpt_correction_T_max  1.0000
_diffrn_ambient_temperature      200(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_measurement_device       '2-circle diffractometer'
_diffrn_measurement_device_type  'STOE IPDS II'

_diffrn_detector                 'image plate (34 cm diameter)'
_diffrn_detector_type            'STOE Imaging Plate'
_diffrn_detector_area_resol_mean 6.67

_diffrn_source                   
'sealed X-ray tube, 12 x 0.4 mm long-fine focus'
_diffrn_source_type              ?
_diffrn_radiation_probe          x-ray
_diffrn_source_target            ?
_diffrn_source_voltage           50
_diffrn_source_current           40
_diffrn_source_power             2.000
_diffrn_radiation_monochromator  'plane graphite'
_diffrn_radiation_polarisn_norm  0
_diffrn_radiation_collimation    '0.5 mm diameter, monocapillary'

_diffrn_measurement_method       'rotation method, ω scans'
_diffrn_measurement_details      
; 218 frames, detector distance = 100 mm
;
_diffrn_reflns_number            21167
_diffrn_reflns_av_unetI/netI     0.0337
_diffrn_reflns_av_R_equivalents  0.0243
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_theta_min         1.491
_diffrn_reflns_theta_max         27.500
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.995
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.995
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.995
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             10846
_reflns_number_gt                7775
_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       
;
X-Area WinXpose 2.0.22.0 (STOE, 2016)
;
_computing_cell_refinement       
;
X-Area Recipe 1.33.0.0 (STOE, 2015)
;
_computing_data_reduction        
;
X-Area Integrate 1.73.0.0 (STOE, 2018)
X-Area LANA 1.72.3.0 (STOE, 2018)
;
_computing_publication_material  
;
STOE & Cie GmbH, X-Area, software package for collecting single-crystal or
multi-domain crystal data on STOE area-detector diffractometers, for image 
processing, for the correction and scaling of reflection intensities and 
for outlier rejection, version 1.82, Darmstadt 2018
;
_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)+(0.0538P)²+1.4404P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         10846
_refine_ls_number_parameters     692
_refine_ls_number_restraints     985
_refine_ls_R_factor_all          0.0864
_refine_ls_R_factor_gt           0.0554
_refine_ls_wR_factor_ref         0.1450
_refine_ls_wR_factor_gt          0.1260
_refine_ls_goodness_of_fit_ref   1.063
_refine_ls_restrained_S_all      1.060
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1 Ca 0.53483(4) 0.50775(4) 0.87889(3) 0.04249(13) Uani 1 1 d . . . . .
H1 H 0.516(2) 0.406(2) 1.021(2) 0.070(9) Uiso 1 1 d . . . . .
N1 N 0.41462(12) 0.56547(12) 0.75110(11) 0.0255(3) Uani 1 1 d . . . . .
C1 C 0.33420(14) 0.65397(14) 0.73929(13) 0.0248(4) Uani 1 1 d . . . . .
C2 C 0.34260(14) 0.75880(14) 0.71776(13) 0.0269(4) Uani 1 1 d . . . . .
C3 C 0.25042(15) 0.83471(15) 0.70967(14) 0.0300(4) Uani 1 1 d . . . . .
H3 H 0.255451 0.905686 0.695873 0.036 Uiso 1 1 calc R U . . .
C4 C 0.14986(15) 0.81262(15) 0.72073(14) 0.0298(4) Uani 1 1 d . . . . .
C5 C 0.14305(15) 0.70857(15) 0.74320(14) 0.0291(4) Uani 1 1 d . . . . .
H5 H 0.076327 0.691123 0.752158 0.035 Uiso 1 1 calc R U . . .
C6 C 0.23338(14) 0.62970(14) 0.75268(13) 0.0265(4) Uani 1 1 d . . . . .
C7 C 0.25281(14) 0.51737(14) 0.77415(13) 0.0257(4) Uani 1 1 d . . . . .
C8 C 0.18950(15) 0.44477(15) 0.79528(14) 0.0287(4) Uani 1 1 d . . . . .
H8 H 0.115548 0.468236 0.796891 0.034 Uiso 1 1 calc R U . . .
C9 C 0.23335(15) 0.33826(15) 0.81407(14) 0.0288(4) Uani 1 1 d . . . . .
C10 C 0.34295(15) 0.30649(15) 0.81097(14) 0.0282(4) Uani 1 1 d . . . . .
H10 H 0.373387 0.233782 0.825145 0.034 Uiso 1 1 calc R U . . .
C11 C 0.40932(14) 0.37647(14) 0.78809(13) 0.0256(4) Uani 1 1 d . . . . .
C12 C 0.36291(14) 0.48383(14) 0.77051(13) 0.0243(4) Uani 1 1 d . . . . .
C13 C 0.44519(14) 0.79069(14) 0.69927(14) 0.0271(4) Uani 1 1 d . . . . .
C14 C 0.50697(15) 0.77189(15) 0.61950(14) 0.0307(4) Uani 1 1 d . . . . .
H14 H 0.487408 0.731273 0.581730 0.037 Uiso 1 1 calc R U . . .
C15 C 0.59650(15) 0.81158(15) 0.59449(14) 0.0311(4) Uani 1 1 d . . . . .
C16 C 0.62554(16) 0.86739(15) 0.65417(15) 0.0324(4) Uani 1 1 d . . . . .
H16 H 0.687557 0.893447 0.638695 0.039 Uiso 1 1 calc R U . . .
C17 C 0.56719(15) 0.88611(15) 0.73509(15) 0.0307(4) Uani 1 1 d . . . . .
C18 C 0.47644(15) 0.84743(15) 0.75578(14) 0.0303(4) Uani 1 1 d . . . . .
H18 H 0.434645 0.860194 0.810142 0.036 Uiso 1 1 calc R U . . .
C19 C 0.65935(18) 0.80349(18) 0.50097(16) 0.0391(5) Uani 1 1 d . . . . .
C20 C 0.6189(2) 0.7379(2) 0.4465(2) 0.0634(8) Uani 1 1 d . . . . .
H20A H 0.545502 0.769505 0.428091 0.095 Uiso 1 1 calc R U . . .
H20B H 0.624242 0.666904 0.488927 0.095 Uiso 1 1 calc R U . . .
H20C H 0.660930 0.734999 0.387301 0.095 Uiso 1 1 calc R U . . .
C21 C 0.7750(2) 0.7569(3) 0.5240(2) 0.0666(8) Uani 1 1 d . . . . .
H21A H 0.814374 0.758839 0.462818 0.100 Uiso 1 1 calc R U . . .
H21B H 0.783723 0.684270 0.563535 0.100 Uiso 1 1 calc R U . . .
H21C H 0.801243 0.797494 0.560656 0.100 Uiso 1 1 calc R U . . .
C22 C 0.6485(3) 0.9144(2) 0.43344(19) 0.0645(8) Uani 1 1 d . . . . .
H22A H 0.684387 0.911016 0.371344 0.097 Uiso 1 1 calc R U . . .
H22B H 0.680083 0.955977 0.464969 0.097 Uiso 1 1 calc R U . . .
H22C H 0.574167 0.947008 0.420880 0.097 Uiso 1 1 calc R U . . .
C23 C 0.6021(6) 0.9528(7) 0.7936(6) 0.0397(6) Uani 0.479(3) 1 d D U P A 1
C24 C 0.6596(6) 1.0336(5) 0.7308(4) 0.0491(13) Uani 0.479(3) 1 d D U P A 1
H24A H 0.724546 0.997680 0.705631 0.074 Uiso 0.479(3) 1 calc R U P A 1
H24B H 0.676191 1.076350 0.770745 0.074 Uiso 0.479(3) 1 calc R U P A 1
H24C H 0.614836 1.078568 0.675869 0.074 Uiso 0.479(3) 1 calc R U P A 1
C25 C 0.5083(6) 1.0124(7) 0.8400(7) 0.0542(18) Uani 0.479(3) 1 d D U P A 1
H25A H 0.460477 1.059692 0.788374 0.081 Uiso 0.479(3) 1 calc R U P A 1
H25B H 0.532889 1.053066 0.877634 0.081 Uiso 0.479(3) 1 calc R U P A 1
H25C H 0.471497 0.962620 0.883611 0.081 Uiso 0.479(3) 1 calc R U P A 1
C26 C 0.6746(7) 0.8785(5) 0.8737(6) 0.0620(17) Uani 0.479(3) 1 d D U P A 1
H26A H 0.737317 0.843980 0.844271 0.093 Uiso 0.479(3) 1 calc R U P A 1
H26B H 0.638460 0.825815 0.913460 0.093 Uiso 0.479(3) 1 calc R U P A 1
H26C H 0.694945 0.917736 0.915287 0.093 Uiso 0.479(3) 1 calc R U P A 1
C23B C 0.5979(9) 0.9412(10) 0.8058(9) 0.0397(6) Uani 0.283(3) 1 d D U P A 2
C24B C 0.5115(11) 1.0365(11) 0.8074(10) 0.050(3) Uani 0.283(3) 1 d D U P A 2
H24D H 0.502881 1.084702 0.741604 0.075 Uiso 0.283(3) 1 calc R U P A 2
H24E H 0.530282 1.071793 0.853287 0.075 Uiso 0.283(3) 1 calc R U P A 2
H24F H 0.445725 1.014450 0.828220 0.075 Uiso 0.283(3) 1 calc R U P A 2
C25B C 0.6092(9) 0.8693(8) 0.9108(7) 0.056(2) Uani 0.283(3) 1 d D U P A 2
H25D H 0.662723 0.805639 0.911993 0.084 Uiso 0.283(3) 1 calc R U P A 2
H25E H 0.542069 0.850679 0.932523 0.084 Uiso 0.283(3) 1 calc R U P A 2
H25F H 0.630088 0.905743 0.954647 0.084 Uiso 0.283(3) 1 calc R U P A 2
C26B C 0.7010(8) 0.9732(11) 0.7772(9) 0.063(2) Uani 0.283(3) 1 d D U P A 2
H26D H 0.756531 0.910763 0.779485 0.095 Uiso 0.283(3) 1 calc R U P A 2
H26E H 0.717529 1.009810 0.822895 0.095 Uiso 0.283(3) 1 calc R U P A 2
H26F H 0.695625 1.019638 0.710623 0.095 Uiso 0.283(3) 1 calc R U P A 2
C23C C 0.6037(9) 0.9467(10) 0.7991(9) 0.0397(6) Uani 0.238(3) 1 d D U P A 3
C24C C 0.6021(13) 1.0580(9) 0.7387(9) 0.062(3) Uani 0.238(3) 1 d D U P A 3
H24G H 0.649385 1.056402 0.682534 0.094 Uiso 0.238(3) 1 calc R U P A 3
H24H H 0.625227 1.096549 0.779314 0.094 Uiso 0.238(3) 1 calc R U P A 3
H24I H 0.530775 1.092591 0.715181 0.094 Uiso 0.238(3) 1 calc R U P A 3
C25C C 0.5336(9) 0.9542(11) 0.8886(9) 0.055(2) Uani 0.238(3) 1 d D U P A 3
H25G H 0.552095 1.004241 0.919050 0.082 Uiso 0.238(3) 1 calc R U P A 3
H25H H 0.543824 0.885317 0.935922 0.082 Uiso 0.238(3) 1 calc R U P A 3
H25I H 0.460082 0.977725 0.867951 0.082 Uiso 0.238(3) 1 calc R U P A 3
C26C C 0.7146(9) 0.8935(12) 0.8341(11) 0.059(3) Uani 0.238(3) 1 d D U P A 3
H26G H 0.716025 0.822069 0.873853 0.088 Uiso 0.238(3) 1 calc R U P A 3
H26H H 0.738569 0.932710 0.873641 0.088 Uiso 0.238(3) 1 calc R U P A 3
H26I H 0.760901 0.891376 0.777407 0.088 Uiso 0.238(3) 1 calc R U P A 3
C27 C 0.0493(2) 0.8997(2) 0.7073(2) 0.0364(5) Uani 0.917(3) 1 d D U P B 1
C28 C 0.0718(2) 1.0088(2) 0.6712(4) 0.0777(12) Uani 0.917(3) 1 d D U P B 1
H28A H 0.109007 1.015271 0.608516 0.117 Uiso 0.917(3) 1 calc R U P B 1
H28B H 0.115168 1.019990 0.719444 0.117 Uiso 0.917(3) 1 calc R U P B 1
H28C H 0.005588 1.061146 0.662499 0.117 Uiso 0.917(3) 1 calc R U P B 1
C29 C -0.0082(3) 0.8917(3) 0.8045(2) 0.0726(11) Uani 0.917(3) 1 d D U P B 1
H29A H -0.074220 0.944324 0.795238 0.109 Uiso 0.917(3) 1 calc R U P B 1
H29B H 0.035512 0.903893 0.851934 0.109 Uiso 0.917(3) 1 calc R U P B 1
H29C H -0.022895 0.821834 0.829042 0.109 Uiso 0.917(3) 1 calc R U P B 1
C30 C -0.0221(2) 0.8870(2) 0.6334(2) 0.0588(8) Uani 0.917(3) 1 d D U P B 1
H30A H -0.083897 0.944876 0.622330 0.088 Uiso 0.917(3) 1 calc R U P B 1
H30B H -0.044112 0.820602 0.658634 0.088 Uiso 0.917(3) 1 calc R U P B 1
H30C H 0.015630 0.887341 0.571535 0.088 Uiso 0.917(3) 1 calc R U P B 1
C27B C 0.056(2) 0.900(2) 0.7071(17) 0.0364(5) Uani 0.083(3) 1 d D U P B 2
C28B C 0.067(2) 0.980(2) 0.761(2) 0.055(4) Uani 0.083(3) 1 d D U P B 2
H28D H 0.076654 0.945606 0.831339 0.082 Uiso 0.083(3) 1 calc R U P B 2
H28E H 0.003583 1.036085 0.751333 0.082 Uiso 0.083(3) 1 calc R U P B 2
H28F H 0.127790 1.009744 0.735791 0.082 Uiso 0.083(3) 1 calc R U P B 2
C29B C -0.045(2) 0.864(2) 0.739(2) 0.060(4) Uani 0.083(3) 1 d D U P B 2
H29D H -0.060737 0.825503 0.694976 0.090 Uiso 0.083(3) 1 calc R U P B 2
H29E H -0.102234 0.924888 0.737462 0.090 Uiso 0.083(3) 1 calc R U P B 2
H29F H -0.036687 0.818346 0.806151 0.090 Uiso 0.083(3) 1 calc R U P B 2
C30B C 0.050(2) 0.955(2) 0.5987(17) 0.061(4) Uani 0.083(3) 1 d D U P B 2
H30D H 0.067541 0.903413 0.560877 0.092 Uiso 0.083(3) 1 calc R U P B 2
H30E H 0.099790 1.001450 0.582843 0.092 Uiso 0.083(3) 1 calc R U P B 2
H30F H -0.021108 0.997072 0.582189 0.092 Uiso 0.083(3) 1 calc R U P B 2
C31 C 0.16182(16) 0.25992(15) 0.83654(15) 0.0329(4) Uani 1 1 d . . . . .
C32 C 0.10471(19) 0.26261(19) 0.93361(17) 0.0442(5) Uani 1 1 d . . . . .
H32A H 0.062052 0.332987 0.928515 0.066 Uiso 1 1 calc R U . . .
H32B H 0.156174 0.244315 0.986286 0.066 Uiso 1 1 calc R U . . .
H32C H 0.059375 0.212261 0.948124 0.066 Uiso 1 1 calc R U . . .
C33 C 0.0806(2) 0.2886(2) 0.75457(18) 0.0491(6) Uani 1 1 d . . . . .
H33A H 0.035716 0.357450 0.751884 0.074 Uiso 1 1 calc R U . . .
H33B H 0.037607 0.236196 0.767743 0.074 Uiso 1 1 calc R U . . .
H33C H 0.116719 0.290372 0.691736 0.074 Uiso 1 1 calc R U . . .
C34 C 0.22205(19) 0.14751(18) 0.8458(2) 0.0496(6) Uani 1 1 d . . . . .
H34A H 0.258392 0.143133 0.784067 0.074 Uiso 1 1 calc R U . . .
H34B H 0.172951 0.100830 0.860262 0.074 Uiso 1 1 calc R U . . .
H34C H 0.273414 0.126532 0.898844 0.074 Uiso 1 1 calc R U . . .
C35 C 0.52515(14) 0.34058(14) 0.77860(13) 0.0251(4) Uani 1 1 d . . . . .
C36 C 0.58748(14) 0.28304(14) 0.85970(13) 0.0261(4) Uani 1 1 d . . . . .
H36 H 0.555661 0.265481 0.922230 0.031 Uiso 1 1 calc R U . . .
C37 C 0.69619(14) 0.25055(14) 0.85088(13) 0.0262(4) Uani 1 1 d . . . . .
C38 C 0.73950(15) 0.27519(15) 0.75788(14) 0.0301(4) Uani 1 1 d . . . . .
H38 H 0.813043 0.253114 0.750758 0.036 Uiso 1 1 calc R U . . .
C39 C 0.67932(15) 0.33131(15) 0.67391(14) 0.0302(4) Uani 1 1 d . . . . .
C40 C 0.57231(15) 0.36536(15) 0.68648(14) 0.0290(4) Uani 1 1 d . . . . .
H40 H 0.530277 0.406334 0.631369 0.035 Uiso 1 1 calc R U . . .
C41 C 0.76550(15) 0.19509(15) 0.94138(14) 0.0313(4) Uani 1 1 d . . . . .
C42 C 0.8080(3) 0.2773(2) 0.9719(2) 0.0653(8) Uani 1 1 d . . . . .
H42A H 0.843493 0.315996 0.916048 0.098 Uiso 1 1 calc R U . . .
H42B H 0.857841 0.242878 1.025838 0.098 Uiso 1 1 calc R U . . .
H42C H 0.749938 0.325884 0.993259 0.098 Uiso 1 1 calc R U . . .
C43 C 0.7041(2) 0.1421(2) 1.02646(18) 0.0629(8) Uani 1 1 d . . . . .
H43A H 0.648060 0.194772 1.044925 0.094 Uiso 1 1 calc R U . . .
H43B H 0.751007 0.106040 1.082383 0.094 Uiso 1 1 calc R U . . .
H43C H 0.673383 0.091341 1.007092 0.094 Uiso 1 1 calc R U . . .
C44 C 0.85732(19) 0.1126(2) 0.92018(18) 0.0488(6) Uani 1 1 d . . . . .
H44A H 0.830768 0.061764 0.896836 0.073 Uiso 1 1 calc R U . . .
H44B H 0.898017 0.076710 0.980228 0.073 Uiso 1 1 calc R U . . .
H44C H 0.902206 0.146380 0.869852 0.073 Uiso 1 1 calc R U . . .
C45 C 0.7308(5) 0.3509(6) 0.5724(6) 0.0392(6) Uani 0.79(2) 1 d D U P C 1
C46 C 0.7717(8) 0.2455(6) 0.5485(8) 0.0659(18) Uani 0.79(2) 1 d D U P C 1
H46A H 0.801137 0.257271 0.482216 0.099 Uiso 0.79(2) 1 calc R U P C 1
H46B H 0.713820 0.209960 0.552279 0.099 Uiso 0.79(2) 1 calc R U P C 1
H46C H 0.826117 0.201901 0.595706 0.099 Uiso 0.79(2) 1 calc R U P C 1
C47 C 0.8209(6) 0.4056(9) 0.5701(4) 0.0608(17) Uani 0.79(2) 1 d D U P C 1
H47A H 0.853144 0.416820 0.504995 0.091 Uiso 0.79(2) 1 calc R U P C 1
H47B H 0.873321 0.362033 0.619278 0.091 Uiso 0.79(2) 1 calc R U P C 1
H47C H 0.793842 0.473208 0.584586 0.091 Uiso 0.79(2) 1 calc R U P C 1
C48 C 0.6530(6) 0.4186(6) 0.4921(8) 0.0454(12) Uani 0.79(2) 1 d D U P C 1
H48A H 0.689387 0.431403 0.428932 0.068 Uiso 0.79(2) 1 calc R U P C 1
H48B H 0.622436 0.485405 0.506824 0.068 Uiso 0.79(2) 1 calc R U P C 1
H48C H 0.597238 0.382377 0.488898 0.068 Uiso 0.79(2) 1 calc R U P C 1
C45B C 0.7322(16) 0.343(2) 0.573(2) 0.0392(6) Uani 0.21(2) 1 d D U P C 2
C46B C 0.8442(17) 0.358(3) 0.5759(14) 0.053(3) Uani 0.21(2) 1 d D U P C 2
H46D H 0.843598 0.415121 0.605563 0.080 Uiso 0.21(2) 1 calc R U P C 2
H46E H 0.872131 0.374982 0.509145 0.080 Uiso 0.21(2) 1 calc R U P C 2
H46F H 0.888558 0.293365 0.614999 0.080 Uiso 0.21(2) 1 calc R U P C 2
C47B C 0.667(3) 0.432(2) 0.496(3) 0.055(5) Uani 0.21(2) 1 d D U P C 2
H47D H 0.647747 0.494567 0.519878 0.083 Uiso 0.21(2) 1 calc R U P C 2
H47E H 0.603134 0.412049 0.482079 0.083 Uiso 0.21(2) 1 calc R U P C 2
H47F H 0.707776 0.446829 0.435189 0.083 Uiso 0.21(2) 1 calc R U P C 2
C48B C 0.741(2) 0.2407(19) 0.544(3) 0.052(3) Uani 0.21(2) 1 d D U P C 2
H48D H 0.774352 0.246475 0.479370 0.078 Uiso 0.21(2) 1 calc R U P C 2
H48E H 0.670953 0.227646 0.541165 0.078 Uiso 0.21(2) 1 calc R U P C 2
H48F H 0.783521 0.182810 0.592469 0.078 Uiso 0.21(2) 1 calc R U P C 2
O1 O 0.70001(15) 0.54339(15) 0.86503(14) 0.0575(4) Uani 0.639(11) 1 d D U P D 1
C49 C 0.7623(5) 0.5669(7) 0.9341(4) 0.0634(13) Uani 0.639(11) 1 d D U P D 1
H49A H 0.772700 0.509930 0.995605 0.076 Uiso 0.639(11) 1 calc R U P D 1
H49B H 0.726874 0.632901 0.949900 0.076 Uiso 0.639(11) 1 calc R U P D 1
C50 C 0.8665(4) 0.5772(6) 0.8844(6) 0.0694(13) Uani 0.639(11) 1 d D U P D 1
H50A H 0.893374 0.632453 0.901571 0.083 Uiso 0.639(11) 1 calc R U P D 1
H50B H 0.918964 0.510420 0.904176 0.083 Uiso 0.639(11) 1 calc R U P D 1
C51 C 0.8450(5) 0.6045(6) 0.7821(5) 0.0830(15) Uani 0.639(11) 1 d D U P D 1
H51A H 0.908043 0.579518 0.745691 0.100 Uiso 0.639(11) 1 calc R U P D 1
H51B H 0.821915 0.681165 0.756090 0.100 Uiso 0.639(11) 1 calc R U P D 1
C52 C 0.7596(5) 0.5514(6) 0.7735(4) 0.0701(14) Uani 0.639(11) 1 d D U P D 1
H52A H 0.713840 0.592712 0.716941 0.084 Uiso 0.639(11) 1 calc R U P D 1
H52B H 0.789367 0.481004 0.764250 0.084 Uiso 0.639(11) 1 calc R U P D 1
O1B O 0.70001(15) 0.54339(15) 0.86503(14) 0.0575(4) Uani 0.361(11) 1 d D U P D
2
C49B C 0.7469(9) 0.5506(13) 0.9527(7) 0.0632(19) Uani 0.361(11) 1 d D U P D 2
H49C H 0.739748 0.491686 1.009794 0.076 Uiso 0.361(11) 1 calc R U P D 2
H49D H 0.715765 0.617478 0.968666 0.076 Uiso 0.361(11) 1 calc R U P D 2
C50B C 0.8601(7) 0.5446(10) 0.9209(9) 0.0677(18) Uani 0.361(11) 1 d D U P D 2
H50C H 0.887882 0.598343 0.939702 0.081 Uiso 0.361(11) 1 calc R U P D 2
H50D H 0.903545 0.474935 0.952655 0.081 Uiso 0.361(11) 1 calc R U P D 2
C51B C 0.8628(7) 0.5626(12) 0.8141(9) 0.0847(19) Uani 0.361(11) 1 d D U P D 2
H51C H 0.904481 0.499816 0.796468 0.102 Uiso 0.361(11) 1 calc R U P D 2
H51D H 0.895869 0.622174 0.783612 0.102 Uiso 0.361(11) 1 calc R U P D 2
C52B C 0.7537(7) 0.5857(11) 0.7780(6) 0.0725(19) Uani 0.361(11) 1 d D U P D 2
H52C H 0.725973 0.661862 0.752366 0.087 Uiso 0.361(11) 1 calc R U P D 2
H52D H 0.748899 0.550586 0.726412 0.087 Uiso 0.361(11) 1 calc R U P D 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 O1B 2.3106(19) . ?
Ca1 O1 2.3106(19) . ?
Ca1 N1 2.3244(16) . ?
Ca1 C12 2.9305(18) . ?
Ca1 C35 3.0246(18) . ?
Ca1 C36 3.0649(19) . ?
Ca1 C11 3.2290(19) . ?
Ca1 Ca1 3.4632(9) 2_667 ?
Ca1 H1 2.15(3) . ?
Ca1 H1 2.07(3) 2_667 ?
N1 C1 1.388(2) . ?
N1 C12 1.388(2) . ?
C1 C2 1.406(3) . ?
C1 C6 1.424(2) . ?
C2 C3 1.388(3) . ?
C2 C13 1.492(3) . ?
C3 C4 1.408(3) . ?
C3 H3 0.9500 . ?
C4 C5 1.389(3) . ?
C4 C27B 1.49(3) . ?
C4 C27 1.542(4) . ?
C5 C6 1.391(3) . ?
C5 H5 0.9500 . ?
C6 C7 1.442(3) . ?
C7 C8 1.393(3) . ?
C7 C12 1.413(2) . ?
C8 C9 1.391(3) . ?
C8 H8 0.9500 . ?
C9 C10 1.405(3) . ?
C9 C31 1.535(3) . ?
C10 C11 1.395(3) . ?
C10 H10 0.9500 . ?
C11 C12 1.410(3) . ?
C11 C35 1.495(2) . ?
C13 C18 1.390(3) . ?
C13 C14 1.397(3) . ?
C14 C15 1.389(3) . ?
C14 H14 0.9500 . ?
C15 C16 1.401(3) . ?
C15 C19 1.534(3) . ?
C16 C17 1.389(3) . ?
C16 H16 0.9500 . ?
C17 C18 1.392(3) . ?
C17 C23B 1.527(15) . ?
C17 C23 1.540(11) . ?
C17 C23C 1.542(16) . ?
C18 H18 0.9500 . ?
C19 C21 1.522(4) . ?
C19 C20 1.524(3) . ?
C19 C22 1.534(3) . ?
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 C26 1.513(7) . ?
C23 C24 1.528(7) . ?
C23 C25 1.529(8) . ?
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 . ?
C23B C26B 1.511(9) . ?
C23B C24B 1.520(10) . ?
C23B C25B 1.539(9) . ?
C24B H24D 0.9800 . ?
C24B H24E 0.9800 . ?
C24B H24F 0.9800 . ?
C25B H25D 0.9800 . ?
C25B H25E 0.9800 . ?
C25B H25F 0.9800 . ?
C26B H26D 0.9800 . ?
C26B H26E 0.9800 . ?
C26B H26F 0.9800 . ?
C23C C26C 1.517(9) . ?
C23C C24C 1.522(9) . ?
C23C C25C 1.533(9) . ?
C24C H24G 0.9800 . ?
C24C H24H 0.9800 . ?
C24C H24I 0.9800 . ?
C25C H25G 0.9800 . ?
C25C H25H 0.9800 . ?
C25C H25I 0.9800 . ?
C26C H26G 0.9800 . ?
C26C H26H 0.9800 . ?
C26C H26I 0.9800 . ?
C27 C30 1.515(4) . ?
C27 C29 1.520(4) . ?
C27 C28 1.525(4) . ?
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 . ?
C27B C30B 1.515(10) . ?
C27B C29B 1.519(11) . ?
C27B C28B 1.526(10) . ?
C28B H28D 0.9800 . ?
C28B H28E 0.9800 . ?
C28B H28F 0.9800 . ?
C29B H29D 0.9800 . ?
C29B H29E 0.9800 . ?
C29B H29F 0.9800 . ?
C30B H30D 0.9800 . ?
C30B H30E 0.9800 . ?
C30B H30F 0.9800 . ?
C31 C34 1.529(3) . ?
C31 C32 1.532(3) . ?
C31 C33 1.535(3) . ?
C32 H32A 0.9800 . ?
C32 H32B 0.9800 . ?
C32 H32C 0.9800 . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?
C35 C36 1.393(3) . ?
C35 C40 1.400(3) . ?
C36 C37 1.401(3) . ?
C36 H36 0.9500 . ?
C37 C38 1.389(3) . ?
C37 C41 1.533(3) . ?
C38 C39 1.404(3) . ?
C38 H38 0.9500 . ?
C39 C40 1.390(3) . ?
C39 C45 1.534(8) . ?
C39 C45B 1.54(3) . ?
C40 H40 0.9500 . ?
C41 C43 1.516(3) . ?
C41 C44 1.525(3) . ?
C41 C42 1.527(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 C47 1.528(6) . ?
C45 C48 1.528(5) . ?
C45 C46 1.535(6) . ?
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 . ?
C45B C47B 1.526(11) . ?
C45B C48B 1.529(11) . ?
C45B C46B 1.536(11) . ?
C46B H46D 0.9800 . ?
C46B H46E 0.9800 . ?
C46B H46F 0.9800 . ?
C47B H47D 0.9800 . ?
C47B H47E 0.9800 . ?
C47B H47F 0.9800 . ?
C48B H48D 0.9800 . ?
C48B H48E 0.9800 . ?
C48B H48F 0.9800 . ?
O1 C49 1.456(5) . ?
O1 C52 1.465(5) . ?
C49 C50 1.516(6) . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C50 C51 1.426(7) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C51 C52 1.493(6) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
O1B C52B 1.429(7) . ?
O1B C49B 1.457(7) . ?
C49B C50B 1.515(9) . ?
C49B H49C 0.9900 . ?
C49B H49D 0.9900 . ?
C50B C51B 1.467(9) . ?
C50B H50C 0.9900 . ?
C50B H50D 0.9900 . ?
C51B C52B 1.485(9) . ?
C51B H51C 0.9900 . ?
C51B H51D 0.9900 . ?
C52B H52C 0.9900 . ?
C52B H52D 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
O1B Ca1 N1 123.53(6) . . ?
O1 Ca1 N1 123.53(6) . . ?
O1B Ca1 C12 144.49(6) . . ?
O1 Ca1 C12 144.49(6) . . ?
N1 Ca1 C12 27.68(5) . . ?
O1B Ca1 C35 110.92(6) . . ?
O1 Ca1 C35 110.92(6) . . ?
N1 Ca1 C35 66.92(5) . . ?
C12 Ca1 C35 50.09(5) . . ?
O1B Ca1 C36 100.51(6) . . ?
O1 Ca1 C36 100.51(6) . . ?
N1 Ca1 C36 93.04(5) . . ?
C12 Ca1 C36 72.77(5) . . ?
C35 Ca1 C36 26.43(5) . . ?
O1B Ca1 C11 137.17(6) . . ?
O1 Ca1 C11 137.17(6) . . ?
N1 Ca1 C11 50.37(5) . . ?
C12 Ca1 C11 25.88(5) . . ?
C35 Ca1 C11 27.41(5) . . ?
C36 Ca1 C11 47.09(5) . . ?
O1 Ca1 Ca1 104.65(5) . 2_667 ?
N1 Ca1 Ca1 123.47(4) . 2_667 ?
C12 Ca1 Ca1 110.72(4) . 2_667 ?
C35 Ca1 Ca1 123.67(4) . 2_667 ?
C36 Ca1 Ca1 106.42(4) . 2_667 ?
C11 Ca1 Ca1 110.80(4) . 2_667 ?
O1B Ca1 H1 110.0(8) . . ?
O1 Ca1 H1 110.0(8) . . ?
N1 Ca1 H1 126.3(8) . . ?
C12 Ca1 H1 101.2(8) . . ?
C35 Ca1 H1 91.9(8) . . ?
C36 Ca1 H1 72.3(8) . . ?
C11 Ca1 H1 88.1(8) . . ?
Ca1 Ca1 H1 34.1(8) 2_667 . ?
O1B Ca1 H1 93.9(8) . 2_667 ?
O1 Ca1 H1 93.9(8) . 2_667 ?
N1 Ca1 H1 107.8(8) . 2_667 ?
C12 Ca1 H1 113.0(8) . 2_667 ?
C35 Ca1 H1 153.4(8) . 2_667 ?
C36 Ca1 H1 142.1(8) . 2_667 ?
C11 Ca1 H1 129.0(8) . 2_667 ?
Ca1 Ca1 H1 35.7(8) 2_667 2_667 ?
H1 Ca1 H1 69.9(13) . 2_667 ?
C1 N1 C12 103.87(14) . . ?
C1 N1 Ca1 123.82(12) . . ?
C12 N1 Ca1 101.24(11) . . ?
N1 C1 C2 127.89(16) . . ?
N1 C1 C6 112.55(15) . . ?
C2 C1 C6 119.55(16) . . ?
C3 C2 C1 117.59(17) . . ?
C3 C2 C13 119.68(16) . . ?
C1 C2 C13 122.68(17) . . ?
C2 C3 C4 123.79(17) . . ?
C2 C3 H3 118.1 . . ?
C4 C3 H3 118.1 . . ?
C5 C4 C3 117.84(17) . . ?
C5 C4 C27B 122.8(9) . . ?
C3 C4 C27B 119.3(9) . . ?
C5 C4 C27 120.02(19) . . ?
C3 C4 C27 122.13(19) . . ?
C4 C5 C6 120.40(17) . . ?
C4 C5 H5 119.8 . . ?
C6 C5 H5 119.8 . . ?
C5 C6 C1 120.81(17) . . ?
C5 C6 C7 133.91(17) . . ?
C1 C6 C7 105.28(15) . . ?
C8 C7 C12 120.34(17) . . ?
C8 C7 C6 134.54(17) . . ?
C12 C7 C6 105.12(15) . . ?
C9 C8 C7 120.74(17) . . ?
C9 C8 H8 119.6 . . ?
C7 C8 H8 119.6 . . ?
C8 C9 C10 118.03(17) . . ?
C8 C9 C31 119.71(17) . . ?
C10 C9 C31 122.25(17) . . ?
C11 C10 C9 123.22(17) . . ?
C11 C10 H10 118.4 . . ?
C9 C10 H10 118.4 . . ?
C10 C11 C12 117.54(16) . . ?
C10 C11 C35 121.90(16) . . ?
C12 C11 C35 120.52(16) . . ?
C10 C11 Ca1 144.00(13) . . ?
C12 C11 Ca1 65.15(10) . . ?
C35 C11 Ca1 68.66(9) . . ?
N1 C12 C11 126.73(16) . . ?
N1 C12 C7 113.15(16) . . ?
C11 C12 C7 120.10(16) . . ?
N1 C12 Ca1 51.07(9) . . ?
C11 C12 Ca1 88.97(11) . . ?
C7 C12 Ca1 133.13(12) . . ?
C18 C13 C14 118.87(17) . . ?
C18 C13 C2 120.55(17) . . ?
C14 C13 C2 120.35(17) . . ?
C15 C14 C13 121.12(18) . . ?
C15 C14 H14 119.4 . . ?
C13 C14 H14 119.4 . . ?
C14 C15 C16 117.96(17) . . ?
C14 C15 C19 122.69(18) . . ?
C16 C15 C19 119.19(17) . . ?
C17 C16 C15 122.58(18) . . ?
C17 C16 H16 118.7 . . ?
C15 C16 H16 118.7 . . ?
C16 C17 C18 117.49(18) . . ?
C16 C17 C23B 124.9(4) . . ?
C18 C17 C23B 117.6(4) . . ?
C16 C17 C23 119.0(3) . . ?
C18 C17 C23 123.4(3) . . ?
C16 C17 C23C 120.4(4) . . ?
C18 C17 C23C 122.1(4) . . ?
C13 C18 C17 121.93(18) . . ?
C13 C18 H18 119.0 . . ?
C17 C18 H18 119.0 . . ?
C21 C19 C20 108.9(2) . . ?
C21 C19 C22 108.4(2) . . ?
C20 C19 C22 108.3(2) . . ?
C21 C19 C15 111.04(19) . . ?
C20 C19 C15 112.19(18) . . ?
C22 C19 C15 107.84(19) . . ?
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 . . ?
C26 C23 C24 109.2(7) . . ?
C26 C23 C25 109.2(7) . . ?
C24 C23 C25 107.1(6) . . ?
C26 C23 C17 107.1(6) . . ?
C24 C23 C17 113.0(6) . . ?
C25 C23 C17 111.2(6) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
H24A C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
H25A C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C23 C26 H26A 109.5 . . ?
C23 C26 H26B 109.5 . . ?
H26A C26 H26B 109.5 . . ?
C23 C26 H26C 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
C26B C23B C24B 110.3(10) . . ?
C26B C23B C17 111.5(9) . . ?
C24B C23B C17 109.0(9) . . ?
C26B C23B C25B 107.8(9) . . ?
C24B C23B C25B 107.3(9) . . ?
C17 C23B C25B 110.8(8) . . ?
C23B C24B H24D 109.5 . . ?
C23B C24B H24E 109.5 . . ?
H24D C24B H24E 109.5 . . ?
C23B C24B H24F 109.5 . . ?
H24D C24B H24F 109.5 . . ?
H24E C24B H24F 109.5 . . ?
C23B C25B H25D 109.5 . . ?
C23B C25B H25E 109.5 . . ?
H25D C25B H25E 109.5 . . ?
C23B C25B H25F 109.5 . . ?
H25D C25B H25F 109.5 . . ?
H25E C25B H25F 109.5 . . ?
C23B C26B H26D 109.5 . . ?
C23B C26B H26E 109.5 . . ?
H26D C26B H26E 109.5 . . ?
C23B C26B H26F 109.5 . . ?
H26D C26B H26F 109.5 . . ?
H26E C26B H26F 109.5 . . ?
C26C C23C C24C 109.0(10) . . ?
C26C C23C C25C 108.7(10) . . ?
C24C C23C C25C 107.1(10) . . ?
C26C C23C C17 109.3(9) . . ?
C24C C23C C17 109.4(9) . . ?
C25C C23C C17 113.2(9) . . ?
C23C C24C H24G 109.5 . . ?
C23C C24C H24H 109.5 . . ?
H24G C24C H24H 109.5 . . ?
C23C C24C H24I 109.5 . . ?
H24G C24C H24I 109.5 . . ?
H24H C24C H24I 109.5 . . ?
C23C C25C H25G 109.5 . . ?
C23C C25C H25H 109.5 . . ?
H25G C25C H25H 109.5 . . ?
C23C C25C H25I 109.5 . . ?
H25G C25C H25I 109.5 . . ?
H25H C25C H25I 109.5 . . ?
C23C C26C H26G 109.5 . . ?
C23C C26C H26H 109.5 . . ?
H26G C26C H26H 109.5 . . ?
C23C C26C H26I 109.5 . . ?
H26G C26C H26I 109.5 . . ?
H26H C26C H26I 109.5 . . ?
C30 C27 C29 108.6(3) . . ?
C30 C27 C28 108.0(3) . . ?
C29 C27 C28 108.3(3) . . ?
C30 C27 C4 109.9(2) . . ?
C29 C27 C4 109.4(2) . . ?
C28 C27 C4 112.5(2) . . ?
C27 C28 H28A 109.5 . . ?
C27 C28 H28B 109.5 . . ?
H28A C28 H28B 109.5 . . ?
C27 C28 H28C 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
C27 C29 H29A 109.5 . . ?
C27 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C27 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C27 C30 H30A 109.5 . . ?
C27 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C27 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C4 C27B C30B 106.5(17) . . ?
C4 C27B C29B 112.9(17) . . ?
C30B C27B C29B 109.3(14) . . ?
C4 C27B C28B 111.8(17) . . ?
C30B C27B C28B 107.3(14) . . ?
C29B C27B C28B 108.8(14) . . ?
C27B C28B H28D 109.5 . . ?
C27B C28B H28E 109.5 . . ?
H28D C28B H28E 109.5 . . ?
C27B C28B H28F 109.5 . . ?
H28D C28B H28F 109.5 . . ?
H28E C28B H28F 109.5 . . ?
C27B C29B H29D 109.5 . . ?
C27B C29B H29E 109.5 . . ?
H29D C29B H29E 109.5 . . ?
C27B C29B H29F 109.5 . . ?
H29D C29B H29F 109.5 . . ?
H29E C29B H29F 109.5 . . ?
C27B C30B H30D 109.5 . . ?
C27B C30B H30E 109.5 . . ?
H30D C30B H30E 109.5 . . ?
C27B C30B H30F 109.5 . . ?
H30D C30B H30F 109.5 . . ?
H30E C30B H30F 109.5 . . ?
C34 C31 C32 107.66(18) . . ?
C34 C31 C33 107.75(19) . . ?
C32 C31 C33 109.08(18) . . ?
C34 C31 C9 112.78(17) . . ?
C32 C31 C9 109.50(17) . . ?
C33 C31 C9 109.97(17) . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C31 C34 H34A 109.5 . . ?
C31 C34 H34B 109.5 . . ?
H34A C34 H34B 109.5 . . ?
C31 C34 H34C 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C36 C35 C40 119.12(16) . . ?
C36 C35 C11 121.36(16) . . ?
C40 C35 C11 119.52(16) . . ?
C36 C35 Ca1 78.40(10) . . ?
C40 C35 Ca1 108.11(12) . . ?
C11 C35 Ca1 83.93(10) . . ?
C35 C36 C37 121.30(17) . . ?
C35 C36 Ca1 75.17(10) . . ?
C37 C36 Ca1 109.26(12) . . ?
C35 C36 H36 119.4 . . ?
C37 C36 H36 119.4 . . ?
Ca1 C36 H36 85.7 . . ?
C38 C37 C36 117.68(17) . . ?
C38 C37 C41 121.14(17) . . ?
C36 C37 C41 121.10(16) . . ?
C37 C38 C39 122.87(17) . . ?
C37 C38 H38 118.6 . . ?
C39 C38 H38 118.6 . . ?
C40 C39 C38 117.54(17) . . ?
C40 C39 C45 122.0(3) . . ?
C38 C39 C45 120.4(3) . . ?
C40 C39 C45B 123.2(9) . . ?
C38 C39 C45B 118.9(9) . . ?
C39 C40 C35 121.43(17) . . ?
C39 C40 H40 119.3 . . ?
C35 C40 H40 119.3 . . ?
C43 C41 C44 108.11(19) . . ?
C43 C41 C42 108.4(2) . . ?
C44 C41 C42 108.9(2) . . ?
C43 C41 C37 111.63(17) . . ?
C44 C41 C37 111.72(17) . . ?
C42 C41 C37 107.98(17) . . ?
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 . . ?
C47 C45 C48 108.1(4) . . ?
C47 C45 C39 110.7(5) . . ?
C48 C45 C39 112.0(5) . . ?
C47 C45 C46 110.1(5) . . ?
C48 C45 C46 107.2(4) . . ?
C39 C45 C46 108.7(6) . . ?
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 . . ?
C47B C45B C48B 108.7(14) . . ?
C47B C45B C46B 110.9(14) . . ?
C48B C45B C46B 106.7(13) . . ?
C47B C45B C39 111(2) . . ?
C48B C45B C39 108.2(19) . . ?
C46B C45B C39 111.3(17) . . ?
C45B C46B H46D 109.5 . . ?
C45B C46B H46E 109.5 . . ?
H46D C46B H46E 109.5 . . ?
C45B C46B H46F 109.5 . . ?
H46D C46B H46F 109.5 . . ?
H46E C46B H46F 109.5 . . ?
C45B C47B H47D 109.5 . . ?
C45B C47B H47E 109.5 . . ?
H47D C47B H47E 109.5 . . ?
C45B C47B H47F 109.5 . . ?
H47D C47B H47F 109.5 . . ?
H47E C47B H47F 109.5 . . ?
C45B C48B H48D 109.5 . . ?
C45B C48B H48E 109.5 . . ?
H48D C48B H48E 109.5 . . ?
C45B C48B H48F 109.5 . . ?
H48D C48B H48F 109.5 . . ?
H48E C48B H48F 109.5 . . ?
C49 O1 C52 107.1(3) . . ?
C49 O1 Ca1 131.1(3) . . ?
C52 O1 Ca1 121.7(2) . . ?
O1 C49 C50 106.3(4) . . ?
O1 C49 H49A 110.5 . . ?
C50 C49 H49A 110.5 . . ?
O1 C49 H49B 110.5 . . ?
C50 C49 H49B 110.5 . . ?
H49A C49 H49B 108.7 . . ?
C51 C50 C49 105.0(4) . . ?
C51 C50 H50A 110.7 . . ?
C49 C50 H50A 110.7 . . ?
C51 C50 H50B 110.7 . . ?
C49 C50 H50B 110.7 . . ?
H50A C50 H50B 108.8 . . ?
C50 C51 C52 105.1(4) . . ?
C50 C51 H51A 110.7 . . ?
C52 C51 H51A 110.7 . . ?
C50 C51 H51B 110.7 . . ?
C52 C51 H51B 110.7 . . ?
H51A C51 H51B 108.8 . . ?
O1 C52 C51 106.3(4) . . ?
O1 C52 H52A 110.5 . . ?
C51 C52 H52A 110.5 . . ?
O1 C52 H52B 110.5 . . ?
C51 C52 H52B 110.5 . . ?
H52A C52 H52B 108.7 . . ?
C52B O1B C49B 112.0(6) . . ?
C52B O1B Ca1 128.2(4) . . ?
C49B O1B Ca1 117.8(5) . . ?
O1B C49B C50B 101.0(6) . . ?
O1B C49B H49C 111.6 . . ?
C50B C49B H49C 111.6 . . ?
O1B C49B H49D 111.6 . . ?
C50B C49B H49D 111.6 . . ?
H49C C49B H49D 109.4 . . ?
C51B C50B C49B 107.3(6) . . ?
C51B C50B H50C 110.3 . . ?
C49B C50B H50C 110.3 . . ?
C51B C50B H50D 110.3 . . ?
C49B C50B H50D 110.3 . . ?
H50C C50B H50D 108.5 . . ?
C50B C51B C52B 108.6(7) . . ?
C50B C51B H51C 110.0 . . ?
C52B C51B H51C 110.0 . . ?
C50B C51B H51D 110.0 . . ?
C52B C51B H51D 110.0 . . ?
H51C C51B H51D 108.3 . . ?
O1B C52B C51B 101.7(6) . . ?
O1B C52B H52C 111.4 . . ?
C51B C52B H52C 111.4 . . ?
O1B C52B H52D 111.4 . . ?
C51B C52B H52D 111.4 . . ?
H52C C52B H52D 109.3 . . ?

_refine_diff_density_max         0.398
_refine_diff_density_min         -0.576
_refine_diff_density_rms         0.045


