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

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

data_bs17021_0m
_database_code_depnum_ccdc_archive 'CCDC 1983287'
loop_
_audit_author_name
_audit_author_address
'Simon Greiner'
;Ulm University
Germany
;
_audit_update_record             
;
2020-02-11 deposited with the CCDC.	2020-04-06 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT230_bs17021_0m          
;
PROBLEM: Hirshfeld Test Diff for    O35      --C23      .        7.5 s.u.
RESPONSE: This is caused by disorder of DMF molecules
;
_vrf_PLAT241_bs17021_0m          
;
PROBLEM: High   MainMol Ueq as Compared to Neighbors of        C23 Check
RESPONSE: This is caused by disorder of DMF molecules
;
_vrf_PLAT242_bs17021_0m          
;
PROBLEM: Low    MainMol Ueq as Compared to Neighbors of         N2 Check
RESPONSE: This is caused by disorder of DMF molecules
;
_vrf_PLAT242_bs17021_0m_2        
;
PROBLEM: Low    MainMol Ueq as Compared to Neighbors of         N4 Check
RESPONSE: This is caused by disorder of DMF molecules
;
_vrf_PLAT242_bs17021_0m_3        
;
PROBLEM: Low    MainMol Ueq as Compared to Neighbors of        C13 Check
RESPONSE: This is due to the disorder of the alkyl chains of the tetrabutyl- ammonium cations
;
_vrf_PLAT242_bs17021_0m_4        
;
PROBLEM: Low    MainMol Ueq as Compared to Neighbors of        C16 Check
RESPONSE: This is due to the disorder of the alkyl chains of the tetrabutyl- ammonium cations
;
_vrf_PLAT341_bs17021_0m          
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............      0.018 Ang.
RESPONSE: This is caused by disorder of DMF molecules
;
# Added during the CSD deposition process: Tuesday 11 February 2020 10:16 AM
# end Validation Reply Form

_audit_creation_date             2020-02-04
_audit_creation_method           
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_shelxl_version_number           2014/6
_chemical_name_common            ?
_chemical_name_systematic        
;
 ?
;
_chemical_formula_moiety         
'C9 H21 Ca2 N3 O35 V12, Cl, C16 H36 N, C16 H32 N, C3 H7 N O'
_chemical_formula_sum            'C44 H96 Ca2 Cl N6 O36 V12'
_chemical_formula_weight         2012.15
_chemical_melting_point          ?
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 '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'
V V 0.3005 0.5294 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_shelx_space_group_comment       
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 1 21/c 1'
_space_group_name_Hall           '-P 2ybc'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z+1/2'
'-x, -y, -z'
'x, -y-1/2, z-1/2'

_cell_length_a                   10.6954(5)
_cell_length_b                   29.2218(14)
_cell_length_c                   28.2691(15)
_cell_angle_alpha                90
_cell_angle_beta                 95.3952(16)
_cell_angle_gamma                90
_cell_volume                     8796.0(8)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9416
_cell_measurement_temperature    150(2)
_cell_measurement_theta_max      26.34
_cell_measurement_theta_min      2.21
_shelx_estimated_absorpt_T_max   0.870
_shelx_estimated_absorpt_T_min   0.673
_exptl_absorpt_coefficient_mu    1.433
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6854
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
'SADABS-2016/2 (Bruker,2016/2) was used for absorption correction. wR2(int) was 0.0785 before and 0.0655 after correction. The Ratio of minimum to maximum transmission is 0.9195. The λ/2 correction factor is Not present.'
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            'clear dark green'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   dark
_exptl_crystal_colour_primary    green
_exptl_crystal_density_diffrn    1.519
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             4092
_exptl_crystal_recrystallization_method DMF/Acetone
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.2
_exptl_crystal_size_min          0.1
_exptl_special_details           
;
 ?
;
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0727
_diffrn_reflns_av_unetI/netI     0.0308
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       13
_diffrn_reflns_limit_h_min       -13
_diffrn_reflns_limit_k_max       36
_diffrn_reflns_limit_k_min       -36
_diffrn_reflns_limit_l_max       34
_diffrn_reflns_limit_l_min       -35
_diffrn_reflns_number            204730
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.398
_diffrn_reflns_theta_min         2.099
_diffrn_ambient_temperature      149.97
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker D8 Quest'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                15013
_reflns_number_total             18025
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 Structure factors included contributions from the .fab file.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT v8.37A (Bruker, 2015)'
_computing_data_collection       ?
_computing_data_reduction        'SAINT v8.37A (Bruker, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXS (Sheldrick, 2008)'
_refine_diff_density_max         1.285
_refine_diff_density_min         -0.993
_refine_diff_density_rms         0.131
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.165
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     974
_refine_ls_number_reflns         18025
_refine_ls_number_restraints     462
_refine_ls_R_factor_all          0.0960
_refine_ls_R_factor_gt           0.0815
_refine_ls_restrained_S_all      1.158
_refine_ls_shift/su_max          0.001
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0323P)²+86.5979P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1795
_refine_ls_wR_factor_ref         0.1883
_refine_special_details          ?
_olex2_refinement_description    
;
1. Others
 Fixed Sof: C33(0.5) H33A(0.5) H33B(0.5) H33C(0.5) C35(0.5) H35(0.5) C41(0.5)
 H41A(0.5) H41B(0.5) H41C(0.5) C42(0.5) H42A(0.5) H42B(0.5) C44(0.5) H44A(0.5)
 H44B(0.5) H44C(0.5) C45(0.5) H45A(0.5) H45B(0.5) H45C(0.5) C46(0.5) H46(0.5)
 C47(0.5) H47A(0.5) H47B(0.5) H47C(0.5) C49(0.5) H49A(0.5) H49B(0.5) C50(0.5)
 H50A(0.5) H50B(0.5) H50C(0.5)
 Fixed Uiso: H1A(0.071) H1B(0.071) H2A(0.079) H2B(0.079) H3A(0.067) H3B(0.067)
 H4A(0.086) H4B(0.086) H5A(0.095) H5B(0.095) H6A(0.071) H6B(0.071) H7(0.132)
 H8A(0.082) H8B(0.082) H9A(0.092) H9B(0.092) H10A(0.11) H10B(0.11) H11A(0.073)
 H11B(0.073) H12A(0.079) H12B(0.079) H13A(0.108) H13B(0.108) H14A(0.122)
 H14B(0.122) H15A(0.127) H15B(0.127) H16A(0.137) H16B(0.137) H17A(0.17)
 H17B(0.17) H17C(0.17) H18A(0.071) H18B(0.071) H19A(0.12) H19B(0.12)
 H21A(0.127) H21B(0.127) H22A(0.09) H22B(0.09) H23(0.188) H24A(0.202)
 H24B(0.202) H24C(0.202) H25A(0.125) H25B(0.125) H26A(0.288) H26B(0.288)
 H26C(0.288) H27A(0.3) H27B(0.3) H27C(0.3) H28A(0.214) H28B(0.214) H28C(0.214)
 H29A(0.213) H29B(0.213) H29C(0.213) H30A(0.177) H30B(0.177) H30C(0.177)
 H31A(0.131) H31B(0.131) H32A(0.229) H32B(0.229) H32C(0.229) H33A(0.159)
 H33B(0.159) H33C(0.159) H34A(0.239) H34B(0.239) H34C(0.239) H35(0.085)
 H36(0.156) H38A(0.305) H38B(0.305) H38C(0.305) H39A(0.299) H39B(0.299)
 H39C(0.299) H40A(0.273) H40B(0.273) H40C(0.273) H41A(0.193) H41B(0.193)
 H41C(0.193) H42A(0.145) H42B(0.145) H43A(0.374) H43B(0.374) H43C(0.374)
 H44A(0.175) H44B(0.175) H44C(0.175) H45A(0.253) H45B(0.253) H45C(0.253)
 H46(0.088) H47A(0.214) H47B(0.214) H47C(0.214) H49A(0.202) H49B(0.202)
 H50A(0.302) H50B(0.302) H50C(0.302)
 Fixed X: H1A(-0.1321) H1B(-0.0061) H2A(0.0098) H2B(0.0699) H3A(-0.096) H3B(-
 0.227) H4A(-0.1218) H4B(-0.2303) H5A(-0.0235) H5B(0.1033) H6A(-0.1186) H6B(-
 0.1678) H7(0.3788) H8A(-0.2925) H8B(-0.3435) H9A(0.1033) H9B(0.1593) H10A(-
 0.3088) H10B(-0.3526) H11A(-0.0083) H11B(-0.0731) H12A(0.1796) H12B(0.1184)
 H13A(-0.2095) H13B(-0.2719) H14A(-0.259) H14B(-0.3671) H15A(-0.0269)
 H15B(0.0955) H16A(0.4338) H16B(0.3206) H17A(-0.4169) H17B(-0.277) H17C(-
 0.3647) H18A(0.0423) H18B(0.1761) H19A(0.3177) H19B(0.2518) H21A(-0.2021)
 H21B(-0.1339) H22A(0.0947) H22B(0.2172) H23(0.4401) H24A(0.3878) H24B(0.4255)
 H24C(0.3317) H25A(0.227) H25B(0.2786) H26A(0.3615) H26B(0.3322) H26C(0.473)
 H27A(0.4423) H27B(0.2992) H27C(0.4007) H28A(-0.4963) H28B(-0.54) H28C(-0.523)
 H29A(0.5151) H29B(0.376) H29C(0.3976) H30A(0.2233) H30B(0.3494) H30C(0.3386)
 H31A(0.1895) H31B(0.3129) H32A(0.4233) H32B(0.4098) H32C(0.5415) H33A(-0.5504)
 H33B(-0.6939) H33C(-0.6536) H34A(0.149) H34B(0.0906) H34C(0.2132) H35(-0.5838)
 H36(0.2381) H38A(-0.3532) H38B(-0.413) H38C(-0.4251) H39A(0.0339) H39B(-
 0.0014) H39C(0.0164) H40A(0.2952) H40B(0.1576) H40C(0.2459) H41A(-0.5462)
 H41B(-0.587) H41C(-0.6918) H42A(-0.0578) H42B(-0.1749) H43A(0.3483)
 H43B(0.4776) H43C(0.4566) H44A(-0.6495) H44B(-0.5267) H44C(-0.5194) H45A(-
 0.2751) H45B(-0.2192) H45C(-0.1538) H46(-0.6335) H47A(-0.5893) H47B(-0.5582)
 H47C(-0.7007) H49A(0.0041) H49B(0.0897) H50A(-0.1589) H50B(-0.0342) H50C(-
 0.0631)
 Fixed Y: H1A(0.6513) H1B(0.6784) H2A(0.7391) H2B(0.6893) H3A(0.7495)
 H3B(0.7242) H4A(0.7952) H4B(0.7635) H5A(0.604) H5B(0.6324) H6A(0.6493)
 H6B(0.6989) H7(0.8772) H8A(0.6422) H8B(0.6906) H9A(0.7611) H9B(0.7106)
 H10A(0.611) H10B(0.6594) H11A(1.0094) H11B(1.0013) H12A(1.0012) H12B(0.9995)
 H13A(1.008) H13B(0.9947) H14A(0.8182) H14B(0.7861) H15A(0.5814) H15B(0.6114)
 H16A(1.0222) H16B(0.9869) H17A(0.8575) H17B(0.8678) H17C(0.8334) H18A(1.1095)
 H18B(1.1055) H19A(1.0592) H19B(1.0618) H21A(1.0649) H21B(1.0756) H22A(1.057)
 H22B(1.0414) H23(0.7031) H24A(0.7388) H24B(0.7728) H24C(0.7896) H25A(0.7714)
 H25B(0.7202) H26A(0.7243) H26B(0.6723) H26C(0.6913) H27A(0.847) H27B(0.8522)
 H27C(0.89) H28A(0.6027) H28B(0.6525) H28C(0.6124) H29A(0.6222) H29B(0.6163)
 H29C(0.6214) H30A(1.0757) H30B(1.0599) H30C(1.1105) H31A(1.1293) H31B(1.1117)
 H32A(0.7669) H32B(0.7714) H32C(0.782) H33A(0.8405) H33B(0.8557) H33C(0.8236)
 H34A(0.5353) H34B(0.5323) H34C(0.5626) H35(0.9132) H36(0.6638) H38A(1.066)
 H38B(1.0556) H38C(1.0187) H39A(0.6804) H39B(0.6485) H39C(0.6264) H40A(0.603)
 H40B(0.6012) H40C(0.6446) H41A(0.9358) H41B(0.9582) H41C(0.9403) H42A(1.0887)
 H42B(1.0983) H43A(0.9598) H43B(0.9568) H43C(0.9966) H44A(0.9407) H44B(0.9507)
 H44C(0.9163) H45A(1.0409) H45B(1.0694) H45C(1.0226) H46(0.8235) H47A(0.8704)
 H47B(0.9234) H47C(0.9061) H49A(1.0905) H49B(1.0462) H50A(1.0414) H50B(1.0411)
 H50C(0.9993)
 Fixed Z: H1A(-0.0391) H1B(-0.0466) H2A(0.0642) H2B(0.0619) H3A(-0.0361) H3B(-
 0.0324) H4A(0.0269) H4B(0.0445) H5A(0.0177) H5B(0.0134) H6A(0.0635)
 H6B(0.0765) H7(0.3366) H8A(0.0049) H8B(0.0218) H9A(-0.0032) H9B(-0.008)
 H10A(0.0822) H10B(0.1008) H11A(0.1959) H11B(0.2438) H12A(0.2418) H12B(0.2911)
 H13A(0.1465) H13B(0.1936) H14A(-0.0405) H14B(-0.0235) H15A(-0.0625) H15B(-
 0.0685) H16A(0.334) H16B(0.3371) H17A(-0.0031) H17B(0.0197) H17C(0.0457)
 H18A(0.2053) H18B(0.2352) H19A(0.2704) H19B(0.3188) H21A(0.2277) H21B(0.1809)
 H22A(0.1511) H22B(0.184) H23(0.2901) H24A(0.006) H24B(0.0494) H24C(0.0054)
 H25A(0.0711) H25B(0.0689) H26A(0.1748) H26B(0.1599) H26C(0.162) H27A(0.4505)
 H27B(0.4289) H27C(0.4176) H28A(0.036) H28B(0.0513) H28C(0.0898) H29A(0.2341)
 H29B(0.2086) H29C(0.2652) H30A(0.0827) H30B(0.1133) H30C(0.0918) H31A(0.1411)
 H31B(0.1718) H32A(0.3603) H32B(0.4161) H32C(0.3958) H33A(0.0991) H33B(0.0879)
 H33C(0.1327) H34A(-0.0615) H34B(-0.0116) H34C(-0.0165) H35(0.2088) H36(0.3832)
 H38A(0.131) H38B(0.1797) H38C(0.1376) H39A(0.4125) H39B(0.4554) H39C(0.4047)
 H40A(0.4799) H40B(0.4977) H40C(0.5099) H41A(0.0975) H41B(0.1454) H41C(0.1055)
 H42A(0.3851) H42B(0.3477) H43A(0.2638) H43B(0.2971) H43C(0.2583) H44A(0.1852)
 H44B(0.1586) H44C(0.2028) H45A(0.3716) H45B(0.4171) H45C(0.4034) H46(0.134)
 H47A(0.0754) H47B(0.0845) H47C(0.0805) H49A(0.3784) H49B(0.374) H50A(0.4048)
 H50B(0.4408) H50C(0.4048)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     iterative
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
V1 V 0.01167(10) 0.72138(4) 0.17859(4) 0.0253(2) Uani 1 1 d . . . . .
V2 V 0.08238(10) 0.71436(4) 0.27899(4) 0.0266(2) Uani 1 1 d . . . . .
V3 V 0.00238(10) 0.82924(4) 0.13820(4) 0.0269(2) Uani 1 1 d . . . . .
V4 V 0.06919(10) 0.78121(4) 0.35363(4) 0.0272(2) Uani 1 1 d . . . . .
V5 V -0.22915(10) 0.83865(4) 0.34306(4) 0.0310(3) Uani 1 1 d . . . . .
V6 V -0.24280(10) 0.87301(4) 0.16160(4) 0.0314(3) Uani 1 1 d . . . . .
V7 V -0.23146(10) 0.70344(4) 0.22289(4) 0.0277(2) Uani 1 1 d . . . . .
V8 V 0.06914(10) 0.89483(4) 0.21268(4) 0.0296(2) Uani 1 1 d . . . . .
V9 V -0.28886(10) 0.77565(4) 0.15503(4) 0.0303(3) Uani 1 1 d . . . . .
V10 V -0.20812(10) 0.91055(4) 0.27386(4) 0.0313(3) Uani 1 1 d . . . . .
V11 V -0.19481(10) 0.74135(4) 0.33480(4) 0.0290(2) Uani 1 1 d . . . . .
V12 V 0.05941(10) 0.88989(4) 0.31463(4) 0.0295(2) Uani 1 1 d . . . . .
Ca1 Ca 0.24224(12) 0.80481(5) 0.24583(5) 0.0274(3) Uani 1 1 d . . . . .
Ca2 Ca -0.42742(12) 0.80868(5) 0.25044(5) 0.0314(3) Uani 1 1 d . . . . .
Cl1 Cl -0.09036(16) 0.80632(6) 0.24777(6) 0.0318(3) Uani 1 1 d . . . . .
O1 O 0.1732(4) 0.76312(16) 0.30934(15) 0.0296(10) Uani 1 1 d . . . . .
O2 O 0.1330(4) 0.84443(15) 0.18219(15) 0.0263(9) Uani 1 1 d . . . . .
O3 O -0.0548(4) 0.69529(15) 0.23565(15) 0.0263(9) Uani 1 1 d . . . . .
O4 O -0.0681(4) 0.88517(15) 0.16613(16) 0.0299(10) Uani 1 1 d . . . . .
O5 O 0.0355(4) 0.76926(15) 0.13971(15) 0.0281(9) Uani 1 1 d . . . . .
O6 O -0.3549(4) 0.82985(17) 0.17711(17) 0.0342(11) Uani 1 1 d . . . . .
O7 O -0.3492(4) 0.74750(16) 0.20739(16) 0.0301(10) Uani 1 1 d . . . . .
O8 O -0.2896(5) 0.65574(17) 0.20508(17) 0.0369(11) Uani 1 1 d . . . . .
O9 O 0.1320(4) 0.76471(18) 0.40395(16) 0.0377(11) Uani 1 1 d . . . . .
O10 O 0.1569(5) 0.66865(17) 0.29355(17) 0.0381(11) Uani 1 1 d . . . . .
O11 O 0.0512(5) 0.67772(17) 0.15014(16) 0.0348(11) Uani 1 1 d . . . . .
O12 O -0.3056(5) 0.90077(19) 0.11738(18) 0.0426(12) Uani 1 1 d . . . . .
O13 O 0.0387(5) 0.84549(17) 0.08738(17) 0.0385(11) Uani 1 1 d . . . . .
O14 O -0.2875(4) 0.85368(19) 0.39026(17) 0.0412(12) Uani 1 1 d . . . . .
O15 O 0.1406(5) 0.93841(17) 0.19447(19) 0.0414(12) Uani 1 1 d . . . . .
O16 O -0.0382(4) 0.91658(15) 0.25782(16) 0.0290(10) Uani 1 1 d . . . . .
O17 O 0.1421(4) 0.73532(15) 0.22236(15) 0.0277(9) Uani 1 1 d . . . . .
O18 O -0.1037(4) 0.79579(16) 0.36260(15) 0.0296(10) Uani 1 1 d . . . . .
O19 O -0.3138(4) 0.78552(17) 0.32138(16) 0.0314(10) Uani 1 1 d . . . . .
O20 O -0.2322(5) 0.71490(19) 0.38064(17) 0.0408(12) Uani 1 1 d . . . . .
O21 O 0.1189(5) 0.93296(17) 0.34289(18) 0.0398(12) Uani 1 1 d . . . . .
O22 O 0.1631(4) 0.87575(16) 0.26756(16) 0.0301(10) Uani 1 1 d . . . . .
O23 O -0.1745(4) 0.81698(16) 0.13232(15) 0.0293(10) Uani 1 1 d . . . . .
O24 O -0.2483(4) 0.70493(16) 0.28562(16) 0.0315(10) Uani 1 1 d . . . . .
O25 O -0.0240(4) 0.72620(16) 0.32750(15) 0.0294(10) Uani 1 1 d . . . . .
O26 O 0.1049(4) 0.84135(16) 0.35077(16) 0.0299(10) Uani 1 1 d . . . . .
O27 O -0.1107(4) 0.88414(16) 0.33061(16) 0.0313(10) Uani 1 1 d . . . . .
O28 O -0.1668(4) 0.72951(15) 0.16484(14) 0.0256(9) Uani 1 1 d . . . . .
O29 O -0.2478(5) 0.95955(18) 0.2913(2) 0.0453(13) Uani 1 1 d . . . . .
O30 O -0.5996(5) 0.8429(3) 0.2060(3) 0.084(3) Uani 1 1 d . . . . .
O31 O -0.3789(5) 0.7597(2) 0.10989(18) 0.0440(13) Uani 1 1 d . . . . .
O32 O 0.4126(5) 0.8257(3) 0.3037(2) 0.077(2) Uani 1 1 d . . . . .
O33 O -0.3213(4) 0.86902(17) 0.29232(17) 0.0335(10) Uani 1 1 d . . . . .
O34 O -0.2628(4) 0.90867(17) 0.21172(17) 0.0351(11) Uani 1 1 d . . . . .
N1 N -0.0848(7) 0.6980(3) 0.0136(2) 0.0548(17) Uani 1 1 d . U . . .
N2 N 0.4135(7) 0.8326(5) 0.3827(3) 0.098(4) Uani 1 1 d . U . . .
C1 C -0.0525(9) 0.6628(4) -0.0226(3) 0.059(2) Uani 1 1 d . U . . .
H1A H -0.1321 0.6513 -0.0391 0.071 Uiso 1 1 calc R . . . .
H1B H -0.0061 0.6784 -0.0466 0.071 Uiso 1 1 calc R . . . .
C2 C 0.0341(9) 0.7150(4) 0.0422(3) 0.066(3) Uani 1 1 d . U . . .
H2A H 0.0098 0.7391 0.0642 0.079 Uiso 1 1 calc R . . . .
H2B H 0.0699 0.6893 0.0619 0.079 Uiso 1 1 calc R . . . .
N3 N -0.6036(8) 0.8900(4) 0.1433(4) 0.085(3) Uani 1 1 d . U . . .
C3 C -0.1524(9) 0.7370(3) -0.0134(3) 0.056(2) Uani 1 1 d . U . . .
H3A H -0.0960 0.7495 -0.0361 0.067 Uiso 1 1 calc R . . . .
H3B H -0.2270 0.7242 -0.0324 0.067 Uiso 1 1 calc R . . . .
C4 C -0.1951(11) 0.7760(4) 0.0160(3) 0.072(3) Uani 1 1 d . U . . .
H4A H -0.1218 0.7952 0.0269 0.086 Uiso 1 1 calc R . . . .
H4B H -0.2303 0.7635 0.0445 0.086 Uiso 1 1 calc R . . . .
C5 C 0.0241(12) 0.6219(4) -0.0043(3) 0.079(3) Uani 1 1 d . U . . .
H5A H -0.0235 0.6040 0.0177 0.095 Uiso 1 1 calc R . . . .
H5B H 0.1033 0.6324 0.0134 0.095 Uiso 1 1 calc R . . . .
C6 C -0.1631(9) 0.6768(4) 0.0502(3) 0.059(2) Uani 1 1 d . U . . .
H6A H -0.1186 0.6493 0.0635 0.071 Uiso 1 1 calc R . . . .
H6B H -0.1678 0.6989 0.0765 0.071 Uiso 1 1 calc R . . . .
C7 C 0.4011(10) 0.8459(7) 0.3405(4) 0.110(5) Uani 1 1 d . U . . .
H7 H 0.3788 0.8772 0.3366 0.132 Uiso 1 1 calc R . . . .
C8 C -0.2945(10) 0.6631(4) 0.0324(3) 0.069(3) Uani 1 1 d . U . . .
H8A H -0.2925 0.6422 0.0049 0.082 Uiso 1 1 calc R . . . .
H8B H -0.3435 0.6906 0.0218 0.082 Uiso 1 1 calc R . . . .
C9 C 0.1349(10) 0.7338(5) 0.0149(3) 0.076(3) Uani 1 1 d . U . . .
H9A H 0.1033 0.7611 -0.0032 0.092 Uiso 1 1 calc R . . . .
H9B H 0.1593 0.7106 -0.0080 0.092 Uiso 1 1 calc R . . . .
C10 C -0.3578(12) 0.6388(5) 0.0729(4) 0.092(4) Uani 1 1 d . U . . .
H10A H -0.3088 0.6110 0.0822 0.110 Uiso 1 1 calc R . . . .
H10B H -0.3526 0.6594 0.1008 0.110 Uiso 1 1 calc R . . . .
O35 O 0.4117(6) 0.7524(2) 0.2427(4) 0.098(3) Uani 1 1 d . . . . .
C11 C -0.0458(8) 1.0252(3) 0.2221(4) 0.060(2) Uani 1 1 d . U . . .
H11A H -0.0083 1.0094 0.1959 0.073 Uiso 1 1 calc R . . . .
H11B H -0.0731 1.0013 0.2438 0.073 Uiso 1 1 calc R . . . .
N4 N 0.4163(8) 0.6779(3) 0.2305(6) 0.110(4) Uani 1 1 d . U . . .
N5 N 0.0562(8) 1.0539(2) 0.2494(3) 0.0588(18) Uani 1 1 d . U . . .
C12 C 0.1558(10) 1.0202(3) 0.2685(4) 0.066(2) Uani 1 1 d . U . . .
H12A H 0.1796 1.0012 0.2418 0.079 Uiso 1 1 calc R . . . .
H12B H 0.1184 0.9995 0.2911 0.079 Uiso 1 1 calc R . . . .
C13 C -0.2515(11) 1.0207(4) 0.1733(5) 0.090(4) Uani 1 1 d . U . . .
H13A H -0.2095 1.0080 0.1465 0.108 Uiso 1 1 calc R . . . .
H13B H -0.2719 0.9947 0.1936 0.108 Uiso 1 1 calc R . . . .
C14 C -0.2952(15) 0.8058(4) -0.0121(3) 0.101(5) Uani 1 1 d . U . . .
H14A H -0.2590 0.8182 -0.0405 0.122 Uiso 1 1 calc R . . . .
H14B H -0.3671 0.7861 -0.0235 0.122 Uiso 1 1 calc R . . . .
C15 C 0.0532(15) 0.5923(5) -0.0459(4) 0.106(5) Uani 1 1 d . U . . .
H15A H -0.0269 0.5814 -0.0625 0.127 Uiso 1 1 calc R . . . .
H15B H 0.0955 0.6114 -0.0685 0.127 Uiso 1 1 calc R . . . .
C16 C 0.3643(14) 1.0063(5) 0.3151(6) 0.114(5) Uani 1 1 d D U . . .
H16A H 0.4338 1.0222 0.3340 0.137 Uiso 1 1 calc R . . A 1
H16B H 0.3206 0.9869 0.3371 0.137 Uiso 1 1 calc R . . A 1
C17 C -0.3424(16) 0.8444(5) 0.0148(4) 0.113(5) Uani 1 1 d . U . . .
H17A H -0.4169 0.8575 -0.0031 0.170 Uiso 1 1 calc GR . . . .
H17B H -0.2770 0.8678 0.0197 0.170 Uiso 1 1 calc GR . . . .
H17C H -0.3647 0.8334 0.0457 0.170 Uiso 1 1 calc GR . . . .
C18 C 0.1096(9) 1.0878(3) 0.2166(4) 0.059(2) Uani 1 1 d . U . . .
H18A H 0.0423 1.1095 0.2053 0.071 Uiso 1 1 calc R . . . .
H18B H 0.1761 1.1055 0.2352 0.071 Uiso 1 1 calc R . . . .
C19 C 0.2751(13) 1.0408(4) 0.2936(5) 0.100(4) Uani 1 1 d . U . . .
H19A H 0.3177 1.0592 0.2704 0.120 Uiso 1 1 calc R . . . .
H19B H 0.2518 1.0618 0.3188 0.120 Uiso 1 1 calc R . . . .
C20 C 0.0053(12) 1.0810(4) 0.2895(5) 0.081(3) Uani 1 1 d . U . . .
C21 C -0.1603(11) 1.0507(4) 0.2015(6) 0.106(5) Uani 1 1 d . U . . .
H21A H -0.2021 1.0649 0.2277 0.127 Uiso 1 1 calc R . . . .
H21B H -0.1339 1.0756 0.1809 0.127 Uiso 1 1 calc R . . . .
C22 C 0.1641(11) 1.0681(3) 0.1739(4) 0.075(3) Uani 1 1 d . U . . .
H22A H 0.0947 1.0570 0.1511 0.090 Uiso 1 1 calc R . . . .
H22B H 0.2172 1.0414 0.1840 0.090 Uiso 1 1 calc R . . . .
C23 C 0.4242(10) 0.7091(5) 0.2570(9) 0.157(7) Uani 1 1 d . U . . .
H23 H 0.4401 0.7031 0.2901 0.188 Uiso 1 1 calc R . . . .
C24 C 0.3578(13) 0.7634(7) 0.0256(5) 0.135(7) Uani 1 1 d . U . . .
H24A H 0.3878 0.7388 0.0060 0.202 Uiso 1 1 calc GR . . . .
H24B H 0.4255 0.7728 0.0494 0.202 Uiso 1 1 calc GR . . . .
H24C H 0.3317 0.7896 0.0054 0.202 Uiso 1 1 calc GR . . . .
C25 C 0.2519(11) 0.7472(6) 0.0493(4) 0.104(5) Uani 1 1 d . U . . .
H25A H 0.2270 0.7714 0.0711 0.125 Uiso 1 1 calc R . . . .
H25B H 0.2786 0.7202 0.0689 0.125 Uiso 1 1 calc R . . . .
C26 C 0.3936(15) 0.6929(8) 0.1767(9) 0.192(8) Uani 1 1 d . U . . .
H26A H 0.3615 0.7243 0.1748 0.288 Uiso 1 1 calc GR . . . .
H26B H 0.3322 0.6723 0.1599 0.288 Uiso 1 1 calc GR . . . .
H26C H 0.4730 0.6913 0.1620 0.288 Uiso 1 1 calc GR . . . .
C27 C 0.3869(17) 0.8573(9) 0.4230(5) 0.200(10) Uani 1 1 d . U . . .
H27A H 0.4423 0.8470 0.4505 0.300 Uiso 1 1 calc GR . . . .
H27B H 0.2992 0.8522 0.4289 0.300 Uiso 1 1 calc GR . . . .
H27C H 0.4007 0.8900 0.4176 0.300 Uiso 1 1 calc GR . . . .
C28 C -0.4904(15) 0.6255(7) 0.0615(6) 0.143(7) Uani 1 1 d . U . . .
H28A H -0.4963 0.6027 0.0360 0.214 Uiso 1 1 calc GR . . . .
H28B H -0.5400 0.6525 0.0513 0.214 Uiso 1 1 calc GR . . . .
H28C H -0.5230 0.6124 0.0898 0.214 Uiso 1 1 calc GR . . . .
C29 C 0.4270(13) 0.6311(4) 0.2349(8) 0.142(7) Uani 1 1 d . U . . .
H29A H 0.5151 0.6222 0.2341 0.213 Uiso 1 1 calc GR . . . .
H29B H 0.3760 0.6163 0.2086 0.213 Uiso 1 1 calc GR . . . .
H29C H 0.3976 0.6214 0.2652 0.213 Uiso 1 1 calc GR . . . .
C30 C 0.2925(16) 1.0856(6) 0.1056(5) 0.118(5) Uani 1 1 d . U . . .
H30A H 0.2233 1.0757 0.0827 0.177 Uiso 1 1 calc GR . . . .
H30B H 0.3494 1.0599 0.1133 0.177 Uiso 1 1 calc GR . . . .
H30C H 0.3386 1.1105 0.0918 0.177 Uiso 1 1 calc GR . . . .
C31 C 0.2417(16) 1.1019(5) 0.1491(5) 0.109(5) Uani 1 1 d . U . . .
H31A H 0.1895 1.1293 0.1411 0.131 Uiso 1 1 calc R . . . .
H31B H 0.3129 1.1117 0.1718 0.131 Uiso 1 1 calc R . . . .
C32 C 0.4501(14) 0.7842(8) 0.3893(7) 0.153(6) Uani 1 1 d . U . . .
H32A H 0.4233 0.7669 0.3603 0.229 Uiso 1 1 calc GR . . . .
H32B H 0.4098 0.7714 0.4161 0.229 Uiso 1 1 calc GR . . . .
H32C H 0.5415 0.7820 0.3958 0.229 Uiso 1 1 calc GR . . . .
C33 C -0.627(3) 0.8490(12) 0.1132(10) 0.106(7) Uani 0.5 1 d . U P B 2
H33A H -0.5504 0.8405 0.0991 0.159 Uiso 0.5 1 calc GR . P B 2
H33B H -0.6939 0.8557 0.0879 0.159 Uiso 0.5 1 calc GR . P B 2
H33C H -0.6536 0.8236 0.1327 0.159 Uiso 0.5 1 calc GR . P B 2
C34 C 0.133(2) 0.5522(6) -0.0328(5) 0.159(8) Uani 1 1 d . U . . .
H34A H 0.1490 0.5353 -0.0615 0.239 Uiso 1 1 calc GR . . . .
H34B H 0.0906 0.5323 -0.0116 0.239 Uiso 1 1 calc GR . . . .
H34C H 0.2132 0.5626 -0.0165 0.239 Uiso 1 1 calc GR . . . .
C35 C -0.5940(15) 0.8871(9) 0.1887(9) 0.071(5) Uani 0.5 1 d . U P B 2
H35 H -0.5838 0.9132 0.2088 0.085 Uiso 0.5 1 calc R . P B 2
N6 N 0.1688(17) 0.6438(5) 0.4408(6) 0.132(4) Uani 1 1 d . U . . .
C36 C 0.2659(19) 0.6567(7) 0.4153(6) 0.130(6) Uani 1 1 d . U . . .
H36 H 0.2381 0.6638 0.3832 0.156 Uiso 1 1 calc R . . . .
C37 C -0.0521(19) 1.0508(6) 0.3233(6) 0.137(6) Uani 1 1 d D U . . .
C38 C -0.3708(16) 1.0421(6) 0.1538(9) 0.203(12) Uani 1 1 d . U . . .
H38A H -0.3532 1.0660 0.1310 0.305 Uiso 1 1 calc GR . . . .
H38B H -0.4130 1.0556 0.1797 0.305 Uiso 1 1 calc GR . . . .
H38C H -0.4251 1.0187 0.1376 0.305 Uiso 1 1 calc GR . . . .
C39 C 0.0461(19) 0.6502(7) 0.4274(10) 0.199(10) Uani 1 1 d . U . . .
H39A H 0.0339 0.6804 0.4125 0.299 Uiso 1 1 calc GR . . . .
H39B H -0.0014 0.6485 0.4554 0.299 Uiso 1 1 calc GR . . . .
H39C H 0.0164 0.6264 0.4047 0.299 Uiso 1 1 calc GR . . . .
C40 C 0.221(2) 0.6212(7) 0.4860(6) 0.182(9) Uani 1 1 d . U . . .
H40A H 0.2952 0.6030 0.4799 0.273 Uiso 1 1 calc GR . . . .
H40B H 0.1576 0.6012 0.4977 0.273 Uiso 1 1 calc GR . . . .
H40C H 0.2459 0.6446 0.5099 0.273 Uiso 1 1 calc GR . . . .
C41 C -0.607(3) 0.9347(12) 0.1211(15) 0.129(10) Uani 0.5 1 d . U P B 2
H41A H -0.5462 0.9358 0.0975 0.193 Uiso 0.5 1 calc GR . P B 2
H41B H -0.5870 0.9582 0.1454 0.193 Uiso 0.5 1 calc GR . P B 2
H41C H -0.6918 0.9403 0.1055 0.193 Uiso 0.5 1 calc GR . P B 2
O36 O 0.3788(19) 0.6611(11) 0.4235(11) 0.358(15) Uani 1 1 d . U . . .
C42 C -0.123(4) 1.0736(9) 0.3632(10) 0.120(9) Uani 0.5 1 d . U P C 2
H42A H -0.0578 1.0887 0.3851 0.145 Uiso 0.5 1 calc R . P C 2
H42B H -0.1749 1.0983 0.3477 0.145 Uiso 0.5 1 calc R . P C 2
C43 C 0.416(2) 0.9776(10) 0.2809(9) 0.250(14) Uani 1 1 d D U . . .
H43A H 0.3483 0.9598 0.2638 0.374 Uiso 1 1 calc GR . . . .
H43B H 0.4776 0.9568 0.2971 0.374 Uiso 1 1 calc GR . . . .
H43C H 0.4566 0.9966 0.2583 0.374 Uiso 1 1 calc GR . . . .
C44 C -0.572(2) 0.9273(11) 0.1749(14) 0.117(8) Uani 0.5 1 d . U P B 1
H44A H -0.6495 0.9407 0.1852 0.175 Uiso 0.5 1 calc GR . P B 1
H44B H -0.5267 0.9507 0.1586 0.175 Uiso 0.5 1 calc GR . P B 1
H44C H -0.5194 0.9163 0.2028 0.175 Uiso 0.5 1 calc GR . P B 1
C45 C -0.198(4) 1.0500(17) 0.3907(13) 0.169(16) Uani 0.5 1 d . U P C 2
H45A H -0.2751 1.0409 0.3716 0.253 Uiso 0.5 1 calc GR . P C 2
H45B H -0.2192 1.0694 0.4171 0.253 Uiso 0.5 1 calc GR . P C 2
H45C H -0.1538 1.0226 0.4034 0.253 Uiso 0.5 1 calc GR . P C 2
C46 C -0.6159(16) 0.8480(9) 0.1557(9) 0.073(5) Uani 0.5 1 d . U P B 1
H46 H -0.6335 0.8235 0.1340 0.088 Uiso 0.5 1 calc R . P B 1
C47 C -0.614(3) 0.8981(15) 0.0916(12) 0.143(11) Uani 0.5 1 d . U P B 1
H47A H -0.5893 0.8704 0.0754 0.214 Uiso 0.5 1 calc GR . P B 1
H47B H -0.5582 0.9234 0.0845 0.214 Uiso 0.5 1 calc GR . P B 1
H47C H -0.7007 0.9061 0.0805 0.214 Uiso 0.5 1 calc GR . P B 1
C49 C 0.002(4) 1.0574(14) 0.3713(9) 0.169(11) Uani 0.5 1 d D U P C 1
H49A H 0.0041 1.0905 0.3784 0.202 Uiso 0.5 1 calc R . P C 1
H49B H 0.0897 1.0462 0.3740 0.202 Uiso 0.5 1 calc R . P C 1
C50 C -0.070(5) 1.0325(17) 0.4089(10) 0.201(17) Uani 0.5 1 d D U P C 1
H50A H -0.1589 1.0414 0.4048 0.302 Uiso 0.5 1 calc GR . P C 1
H50B H -0.0342 1.0411 0.4408 0.302 Uiso 0.5 1 calc GR . P C 1
H50C H -0.0631 0.9993 0.4048 0.302 Uiso 0.5 1 calc GR . P C 1


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
V1 O3 1.976(4) . ?
V1 O5 1.812(5) . ?
V1 O11 1.587(5) . ?
V1 O17 1.822(4) . ?
V1 O28 1.926(4) . ?
V2 O1 1.885(5) . ?
V2 O3 1.905(4) . ?
V2 O10 1.590(5) . ?
V2 O17 1.881(4) . ?
V2 O25 1.894(4) . ?
V3 O2 1.835(4) . ?
V3 O4 1.994(5) . ?
V3 O5 1.788(5) . ?
V3 O13 1.595(5) . ?
V3 O23 1.917(5) . ?
V4 O1 1.829(5) . ?
V4 O9 1.590(5) . ?
V4 O18 1.937(4) . ?
V4 O25 1.996(5) . ?
V4 O26 1.802(5) . ?
V5 O14 1.587(5) . ?
V5 O18 1.880(5) . ?
V5 O19 1.871(5) . ?
V5 O27 1.892(5) . ?
V5 O33 1.884(5) . ?
V6 O4 1.895(5) . ?
V6 O6 1.822(5) . ?
V6 O12 1.586(5) . ?
V6 O23 2.003(5) . ?
V6 O34 1.788(5) . ?
V7 O3 1.905(4) . ?
V7 O7 1.825(5) . ?
V7 O8 1.589(5) . ?
V7 O24 1.800(5) . ?
V7 O28 1.991(4) . ?
V8 O2 1.868(4) . ?
V8 O4 1.898(5) . ?
V8 O15 1.595(5) . ?
V8 O16 1.904(4) . ?
V8 O22 1.853(5) . ?
V9 O6 1.865(5) . ?
V9 O7 1.861(4) . ?
V9 O23 1.874(5) . ?
V9 O28 1.879(5) . ?
V9 O31 1.594(5) . ?
V10 O16 1.922(4) . ?
V10 O27 1.985(5) . ?
V10 O29 1.585(5) . ?
V10 O33 1.825(5) . ?
V10 O34 1.799(5) . ?
V11 O18 1.989(5) . ?
V11 O19 1.827(5) . ?
V11 O20 1.592(5) . ?
V11 O24 1.801(5) . ?
V11 O25 1.910(5) . ?
V12 O16 1.991(5) . ?
V12 O21 1.591(5) . ?
V12 O22 1.857(4) . ?
V12 O26 1.789(5) . ?
V12 O27 1.922(4) . ?
Ca1 Ca2 3.5250(18) 1_655 ?
Ca1 O1 2.346(5) . ?
Ca1 O2 2.355(4) . ?
Ca1 O17 2.361(5) . ?
Ca1 O22 2.343(5) . ?
Ca1 O30 2.393(6) 1_655 ?
Ca1 O32 2.411(6) . ?
Ca1 O35 2.380(7) . ?
Ca2 Ca1 3.5251(18) 1_455 ?
Ca2 O6 2.363(5) . ?
Ca2 O7 2.360(5) . ?
Ca2 O19 2.345(5) . ?
Ca2 O30 2.352(6) . ?
Ca2 O32 2.435(6) 1_455 ?
Ca2 O33 2.355(5) . ?
Ca2 O35 2.375(6) 1_455 ?
O30 Ca1 2.392(6) 1_455 ?
O30 C35 1.39(2) . ?
O30 C46 1.43(2) . ?
O32 Ca2 2.435(6) 1_655 ?
O32 C7 1.211(13) . ?
N1 C1 1.515(11) . ?
N1 C2 1.524(11) . ?
N1 C3 1.517(12) . ?
N1 C6 1.523(10) . ?
N2 C7 1.249(16) . ?
N2 C27 1.401(17) . ?
N2 C32 1.47(2) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C1 C5 1.511(14) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C2 C9 1.487(13) . ?
N3 C33 1.48(3) . ?
N3 C35 1.28(3) . ?
N3 C41 1.45(3) . ?
N3 C44 1.43(3) . ?
N3 C46 1.29(3) . ?
N3 C47 1.48(3) . ?
C3 H3A 0.9900 . ?
C3 H3B 0.9900 . ?
C3 C4 1.507(13) . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C4 C14 1.543(16) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C5 C15 1.516(15) . ?
C6 H6A 0.9900 . ?
C6 H6B 0.9900 . ?
C6 C8 1.501(13) . ?
C7 H7 0.9500 . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C8 C10 1.555(14) . ?
C9 H9A 0.9900 . ?
C9 H9B 0.9900 . ?
C9 C25 1.560(14) . ?
C10 H10A 0.9900 . ?
C10 H10B 0.9900 . ?
C10 C28 1.477(18) . ?
O35 Ca2 2.375(6) 1_655 ?
O35 C23 1.333(19) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C11 N5 1.525(11) . ?
C11 C21 1.503(13) . ?
N4 C23 1.177(18) . ?
N4 C26 1.58(2) . ?
N4 C29 1.378(14) . ?
N5 C12 1.512(12) . ?
N5 C18 1.505(12) . ?
N5 C20 1.526(13) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C19 1.524(14) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C21 1.486(15) . ?
C13 C38 1.479(17) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C17 1.475(15) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C34 1.477(18) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C19 1.479(16) . ?
C16 C43 1.428(16) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C22 1.503(14) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 C37 1.479(18) . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C31 1.506(16) . ?
C23 H23 0.9500 . ?
C24 H24A 0.9800 . ?
C24 H24B 0.9800 . ?
C24 H24C 0.9800 . ?
C24 C25 1.450(16) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C26 H26A 0.9800 . ?
C26 H26B 0.9800 . ?
C26 H26C 0.9800 . ?
C27 H27A 0.9800 . ?
C27 H27B 0.9800 . ?
C27 H27C 0.9800 . ?
C28 H28A 0.9800 . ?
C28 H28B 0.9800 . ?
C28 H28C 0.9800 . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C30 C31 1.470(18) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
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 H35 0.9500 . ?
N6 C36 1.37(2) . ?
N6 C39 1.34(2) . ?
N6 C40 1.50(2) . ?
C36 H36 0.9500 . ?
C36 O36 1.21(2) . ?
C37 C42 1.56(3) . ?
C37 C49 1.437(19) . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C39 H39A 0.9800 . ?
C39 H39B 0.9800 . ?
C39 H39C 0.9800 . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 H41A 0.9800 . ?
C41 H41B 0.9800 . ?
C41 H41C 0.9800 . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C42 C45 1.36(4) . ?
C43 H43A 0.9800 . ?
C43 H43B 0.9800 . ?
C43 H43C 0.9800 . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46 0.9500 . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C50 1.551(19) . ?
C50 H50A 0.9800 . ?
C50 H50B 0.9800 . ?
C50 H50C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O5 V1 O3 151.05(19) . . ?
O5 V1 O17 95.6(2) . . ?
O5 V1 O28 88.60(19) . . ?
O11 V1 O3 103.7(2) . . ?
O11 V1 O5 104.7(2) . . ?
O11 V1 O17 107.5(2) . . ?
O11 V1 O28 107.6(2) . . ?
O17 V1 O3 80.99(19) . . ?
O17 V1 O28 142.24(19) . . ?
O28 V1 O3 77.67(18) . . ?
O1 V2 O3 147.9(2) . . ?
O1 V2 O25 81.44(19) . . ?
O10 V2 O1 107.0(2) . . ?
O10 V2 O3 104.9(2) . . ?
O10 V2 O17 107.0(2) . . ?
O10 V2 O25 106.7(2) . . ?
O17 V2 O1 86.54(19) . . ?
O17 V2 O3 81.42(18) . . ?
O17 V2 O25 146.3(2) . . ?
O25 V2 O3 92.30(19) . . ?
O2 V3 O4 79.94(19) . . ?
O2 V3 O23 141.80(19) . . ?
O5 V3 O2 94.8(2) . . ?
O5 V3 O4 151.13(19) . . ?
O5 V3 O23 90.6(2) . . ?
O13 V3 O2 107.7(2) . . ?
O13 V3 O4 104.2(2) . . ?
O13 V3 O5 104.4(2) . . ?
O13 V3 O23 107.4(2) . . ?
O23 V3 O4 77.34(19) . . ?
O1 V4 O18 143.35(19) . . ?
O1 V4 O25 80.13(19) . . ?
O9 V4 O1 107.0(2) . . ?
O9 V4 O18 106.1(2) . . ?
O9 V4 O25 103.9(2) . . ?
O9 V4 O26 105.2(2) . . ?
O18 V4 O25 77.06(19) . . ?
O26 V4 O1 96.1(2) . . ?
O26 V4 O18 90.0(2) . . ?
O26 V4 O25 150.4(2) . . ?
O14 V5 O18 105.3(2) . . ?
O14 V5 O19 106.8(2) . . ?
O14 V5 O27 106.6(2) . . ?
O14 V5 O33 106.9(2) . . ?
O18 V5 O27 92.9(2) . . ?
O18 V5 O33 147.7(2) . . ?
O19 V5 O18 81.6(2) . . ?
O19 V5 O27 146.5(2) . . ?
O19 V5 O33 86.5(2) . . ?
O33 V5 O27 80.7(2) . . ?
O4 V6 O23 77.63(19) . . ?
O6 V6 O4 141.3(2) . . ?
O6 V6 O23 78.9(2) . . ?
O12 V6 O4 107.4(2) . . ?
O12 V6 O6 107.7(2) . . ?
O12 V6 O23 103.7(2) . . ?
O12 V6 O34 104.7(3) . . ?
O34 V6 O4 91.6(2) . . ?
O34 V6 O6 94.7(2) . . ?
O34 V6 O23 151.6(2) . . ?
O3 V7 O28 77.80(18) . . ?
O7 V7 O3 141.6(2) . . ?
O7 V7 O28 79.51(19) . . ?
O8 V7 O3 107.6(2) . . ?
O8 V7 O7 107.6(2) . . ?
O8 V7 O24 105.1(2) . . ?
O8 V7 O28 103.3(2) . . ?
O24 V7 O3 90.3(2) . . ?
O24 V7 O7 95.1(2) . . ?
O24 V7 O28 151.3(2) . . ?
O2 V8 O4 81.67(19) . . ?
O2 V8 O16 147.4(2) . . ?
O4 V8 O16 92.20(19) . . ?
O15 V8 O2 105.9(2) . . ?
O15 V8 O4 104.9(2) . . ?
O15 V8 O16 106.7(2) . . ?
O15 V8 O22 105.8(2) . . ?
O22 V8 O2 87.49(19) . . ?
O22 V8 O4 149.2(2) . . ?
O22 V8 O16 81.55(19) . . ?
O6 V9 O23 81.2(2) . . ?
O6 V9 O28 147.1(2) . . ?
O7 V9 O6 86.5(2) . . ?
O7 V9 O23 147.5(2) . . ?
O7 V9 O28 81.59(19) . . ?
O23 V9 O28 92.64(19) . . ?
O31 V9 O6 107.3(3) . . ?
O31 V9 O7 106.2(2) . . ?
O31 V9 O23 106.2(2) . . ?
O31 V9 O28 105.5(2) . . ?
O16 V10 O27 77.88(19) . . ?
O29 V10 O16 106.1(2) . . ?
O29 V10 O27 103.6(3) . . ?
O29 V10 O33 107.9(3) . . ?
O29 V10 O34 105.0(3) . . ?
O33 V10 O16 142.7(2) . . ?
O33 V10 O27 79.8(2) . . ?
O34 V10 O16 90.0(2) . . ?
O34 V10 O27 151.0(2) . . ?
O34 V10 O33 95.5(2) . . ?
O19 V11 O18 79.8(2) . . ?
O19 V11 O25 142.7(2) . . ?
O20 V11 O18 102.6(2) . . ?
O20 V11 O19 106.8(2) . . ?
O20 V11 O24 104.8(2) . . ?
O20 V11 O25 106.9(2) . . ?
O24 V11 O18 152.4(2) . . ?
O24 V11 O19 95.3(2) . . ?
O24 V11 O25 91.0(2) . . ?
O25 V11 O18 77.87(19) . . ?
O21 V12 O16 104.5(2) . . ?
O21 V12 O22 107.3(2) . . ?
O21 V12 O26 105.4(2) . . ?
O21 V12 O27 107.1(2) . . ?
O22 V12 O16 79.19(19) . . ?
O22 V12 O27 142.3(2) . . ?
O26 V12 O16 149.93(19) . . ?
O26 V12 O22 94.8(2) . . ?
O26 V12 O27 90.5(2) . . ?
O27 V12 O16 77.73(19) . . ?
O1 Ca1 Ca2 112.03(12) . 1_655 ?
O1 Ca1 O2 132.11(16) . . ?
O1 Ca1 O17 66.51(15) . . ?
O1 Ca1 O30 152.8(2) . 1_655 ?
O1 Ca1 O32 83.3(2) . . ?
O1 Ca1 O35 89.5(3) . . ?
O2 Ca1 Ca2 115.86(11) . 1_655 ?
O2 Ca1 O17 91.65(16) . . ?
O2 Ca1 O30 74.57(18) . 1_655 ?
O2 Ca1 O32 133.1(2) . . ?
O2 Ca1 O35 127.8(3) . . ?
O17 Ca1 Ca2 117.67(11) . 1_655 ?
O17 Ca1 O30 126.1(3) . 1_655 ?
O17 Ca1 O32 134.6(3) . . ?
O17 Ca1 O35 76.3(2) . . ?
O22 Ca1 Ca2 110.34(12) . 1_655 ?
O22 Ca1 O1 96.38(16) . . ?
O22 Ca1 O2 66.41(16) . . ?
O22 Ca1 O17 131.99(16) . . ?
O22 Ca1 O30 90.1(2) . 1_655 ?
O22 Ca1 O32 82.3(2) . . ?
O22 Ca1 O35 150.9(2) . . ?
O30 Ca1 Ca2 41.59(15) 1_655 1_655 ?
O30 Ca1 O32 71.3(3) 1_655 . ?
O32 Ca1 Ca2 43.60(14) . 1_655 ?
O35 Ca1 Ca2 42.10(16) . 1_655 ?
O35 Ca1 O30 73.0(3) . 1_655 ?
O35 Ca1 O32 70.0(3) . . ?
O6 Ca2 Ca1 112.74(12) . 1_455 ?
O6 Ca2 O32 142.9(2) . 1_455 ?
O6 Ca2 O35 113.3(3) . 1_455 ?
O7 Ca2 Ca1 111.05(12) . 1_455 ?
O7 Ca2 O6 65.45(17) . . ?
O7 Ca2 O32 141.0(2) . 1_455 ?
O7 Ca2 O35 73.5(2) . 1_455 ?
O19 Ca2 Ca1 117.35(12) . 1_455 ?
O19 Ca2 O6 129.74(16) . . ?
O19 Ca2 O7 92.41(17) . . ?
O19 Ca2 O30 153.7(2) . . ?
O19 Ca2 O32 82.4(2) . 1_455 ?
O19 Ca2 O33 66.40(17) . . ?
O19 Ca2 O35 101.1(3) . 1_455 ?
O30 Ca2 Ca1 42.46(15) . 1_455 ?
O30 Ca2 O6 74.06(19) . . ?
O30 Ca2 O7 110.1(3) . . ?
O30 Ca2 O32 71.5(2) . 1_455 ?
O30 Ca2 O33 105.5(3) . . ?
O30 Ca2 O35 73.8(3) . 1_455 ?
O32 Ca2 Ca1 43.05(14) 1_455 1_455 ?
O33 Ca2 Ca1 118.46(12) . 1_455 ?
O33 Ca2 O6 93.59(18) . . ?
O33 Ca2 O7 130.48(16) . . ?
O33 Ca2 O32 82.5(2) . 1_455 ?
O33 Ca2 O35 151.1(3) . 1_455 ?
O35 Ca2 Ca1 42.22(16) 1_455 1_455 ?
O35 Ca2 O32 69.7(3) 1_455 1_455 ?
V2 O1 Ca1 103.29(19) . . ?
V4 O1 V2 102.1(2) . . ?
V4 O1 Ca1 129.0(2) . . ?
V3 O2 V8 102.4(2) . . ?
V3 O2 Ca1 133.6(2) . . ?
V8 O2 Ca1 102.23(19) . . ?
V2 O3 V1 95.59(19) . . ?
V7 O3 V1 102.9(2) . . ?
V7 O3 V2 140.9(2) . . ?
V6 O4 V3 103.1(2) . . ?
V6 O4 V8 140.2(3) . . ?
V8 O4 V3 95.74(19) . . ?
V3 O5 V1 137.1(3) . . ?
V6 O6 V9 103.2(2) . . ?
V6 O6 Ca2 132.1(3) . . ?
V9 O6 Ca2 103.7(2) . . ?
V7 O7 V9 102.7(2) . . ?
V7 O7 Ca2 132.9(2) . . ?
V9 O7 Ca2 104.0(2) . . ?
V8 O16 V10 140.4(3) . . ?
V8 O16 V12 96.09(19) . . ?
V10 O16 V12 102.1(2) . . ?
V1 O17 V2 101.8(2) . . ?
V1 O17 Ca1 132.9(2) . . ?
V2 O17 Ca1 102.84(18) . . ?
V4 O18 V11 102.2(2) . . ?
V5 O18 V4 140.5(3) . . ?
V5 O18 V11 96.16(19) . . ?
V5 O19 Ca2 103.7(2) . . ?
V11 O19 V5 102.2(2) . . ?
V11 O19 Ca2 132.6(2) . . ?
V8 O22 V12 102.7(2) . . ?
V8 O22 Ca1 103.1(2) . . ?
V12 O22 Ca1 129.8(2) . . ?
V3 O23 V6 101.9(2) . . ?
V9 O23 V3 139.5(3) . . ?
V9 O23 V6 96.33(19) . . ?
V7 O24 V11 136.1(3) . . ?
V2 O25 V4 95.85(19) . . ?
V2 O25 V11 140.0(2) . . ?
V11 O25 V4 102.9(2) . . ?
V12 O26 V4 138.7(2) . . ?
V5 O27 V10 96.5(2) . . ?
V5 O27 V12 140.4(3) . . ?
V12 O27 V10 102.3(2) . . ?
V1 O28 V7 101.59(19) . . ?
V9 O28 V1 141.2(2) . . ?
V9 O28 V7 96.06(19) . . ?
Ca2 O30 Ca1 96.0(2) . 1_455 ?
C35 O30 Ca1 131.0(8) . 1_455 ?
C35 O30 Ca2 121.8(9) . . ?
C46 O30 Ca1 119.6(9) . 1_455 ?
C46 O30 Ca2 126.4(9) . . ?
Ca1 O32 Ca2 93.3(2) . 1_655 ?
C7 O32 Ca1 125.1(6) . . ?
C7 O32 Ca2 139.8(7) . 1_655 ?
V5 O33 Ca2 102.9(2) . . ?
V10 O33 V5 102.6(2) . . ?
V10 O33 Ca2 131.0(2) . . ?
V6 O34 V10 137.7(3) . . ?
C1 N1 C2 110.4(7) . . ?
C1 N1 C3 107.3(6) . . ?
C1 N1 C6 110.8(7) . . ?
C3 N1 C2 110.9(8) . . ?
C3 N1 C6 112.4(7) . . ?
C6 N1 C2 105.0(6) . . ?
C7 N2 C27 127.1(18) . . ?
C7 N2 C32 115.1(14) . . ?
C27 N2 C32 117.6(16) . . ?
N1 C1 H1A 108.0 . . ?
N1 C1 H1B 108.0 . . ?
H1A C1 H1B 107.2 . . ?
C5 C1 N1 117.2(7) . . ?
C5 C1 H1A 108.0 . . ?
C5 C1 H1B 108.0 . . ?
N1 C2 H2A 108.0 . . ?
N1 C2 H2B 108.0 . . ?
H2A C2 H2B 107.3 . . ?
C9 C2 N1 117.1(7) . . ?
C9 C2 H2A 108.0 . . ?
C9 C2 H2B 108.0 . . ?
C35 N3 C33 121.1(17) . . ?
C35 N3 C41 119(2) . . ?
C41 N3 C33 119(2) . . ?
C44 N3 C47 119(2) . . ?
C46 N3 C44 126(2) . . ?
C46 N3 C47 115(2) . . ?
N1 C3 H3A 108.2 . . ?
N1 C3 H3B 108.2 . . ?
H3A C3 H3B 107.4 . . ?
C4 C3 N1 116.3(7) . . ?
C4 C3 H3A 108.2 . . ?
C4 C3 H3B 108.2 . . ?
C3 C4 H4A 109.2 . . ?
C3 C4 H4B 109.2 . . ?
C3 C4 C14 112.0(8) . . ?
H4A C4 H4B 107.9 . . ?
C14 C4 H4A 109.2 . . ?
C14 C4 H4B 109.2 . . ?
C1 C5 H5A 109.8 . . ?
C1 C5 H5B 109.8 . . ?
C1 C5 C15 109.3(9) . . ?
H5A C5 H5B 108.3 . . ?
C15 C5 H5A 109.8 . . ?
C15 C5 H5B 109.8 . . ?
N1 C6 H6A 108.3 . . ?
N1 C6 H6B 108.3 . . ?
H6A C6 H6B 107.4 . . ?
C8 C6 N1 116.0(7) . . ?
C8 C6 H6A 108.3 . . ?
C8 C6 H6B 108.3 . . ?
O32 C7 N2 131.0(18) . . ?
O32 C7 H7 114.5 . . ?
N2 C7 H7 114.5 . . ?
C6 C8 H8A 109.8 . . ?
C6 C8 H8B 109.8 . . ?
C6 C8 C10 109.5(8) . . ?
H8A C8 H8B 108.2 . . ?
C10 C8 H8A 109.8 . . ?
C10 C8 H8B 109.8 . . ?
C2 C9 H9A 109.6 . . ?
C2 C9 H9B 109.6 . . ?
C2 C9 C25 110.3(8) . . ?
H9A C9 H9B 108.1 . . ?
C25 C9 H9A 109.6 . . ?
C25 C9 H9B 109.6 . . ?
C8 C10 H10A 108.3 . . ?
C8 C10 H10B 108.3 . . ?
H10A C10 H10B 107.4 . . ?
C28 C10 C8 115.9(12) . . ?
C28 C10 H10A 108.3 . . ?
C28 C10 H10B 108.3 . . ?
Ca2 O35 Ca1 95.7(2) 1_655 . ?
C23 O35 Ca1 130.9(7) . . ?
C23 O35 Ca2 125.3(7) . 1_655 ?
H11A C11 H11B 107.4 . . ?
N5 C11 H11A 108.2 . . ?
N5 C11 H11B 108.2 . . ?
C21 C11 H11A 108.2 . . ?
C21 C11 H11B 108.2 . . ?
C21 C11 N5 116.2(7) . . ?
C23 N4 C26 113.2(17) . . ?
C23 N4 C29 135(2) . . ?
C29 N4 C26 111.5(16) . . ?
C11 N5 C20 111.9(8) . . ?
C12 N5 C11 105.7(6) . . ?
C12 N5 C20 111.2(9) . . ?
C18 N5 C11 110.2(8) . . ?
C18 N5 C12 110.7(8) . . ?
C18 N5 C20 107.3(7) . . ?
N5 C12 H12A 108.2 . . ?
N5 C12 H12B 108.2 . . ?
N5 C12 C19 116.2(8) . . ?
H12A C12 H12B 107.4 . . ?
C19 C12 H12A 108.2 . . ?
C19 C12 H12B 108.2 . . ?
H13A C13 H13B 107.3 . . ?
C21 C13 H13A 108.1 . . ?
C21 C13 H13B 108.1 . . ?
C38 C13 H13A 108.1 . . ?
C38 C13 H13B 108.1 . . ?
C38 C13 C21 116.8(11) . . ?
C4 C14 H14A 108.6 . . ?
C4 C14 H14B 108.6 . . ?
H14A C14 H14B 107.5 . . ?
C17 C14 C4 114.9(10) . . ?
C17 C14 H14A 108.6 . . ?
C17 C14 H14B 108.6 . . ?
C5 C15 H15A 108.6 . . ?
C5 C15 H15B 108.6 . . ?
H15A C15 H15B 107.6 . . ?
C34 C15 C5 114.5(11) . . ?
C34 C15 H15A 108.6 . . ?
C34 C15 H15B 108.6 . . ?
H16A C16 H16B 107.7 . . ?
C19 C16 H16A 108.9 . . ?
C19 C16 H16B 108.9 . . ?
C43 C16 H16A 108.9 . . ?
C43 C16 H16B 108.9 . . ?
C43 C16 C19 113.3(16) . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
N5 C18 H18A 108.3 . . ?
N5 C18 H18B 108.3 . . ?
H18A C18 H18B 107.4 . . ?
C22 C18 N5 116.1(7) . . ?
C22 C18 H18A 108.3 . . ?
C22 C18 H18B 108.3 . . ?
C12 C19 H19A 108.8 . . ?
C12 C19 H19B 108.8 . . ?
C16 C19 C12 113.7(10) . . ?
C16 C19 H19A 108.8 . . ?
C16 C19 H19B 108.8 . . ?
H19A C19 H19B 107.7 . . ?
C37 C20 N5 111.6(10) . . ?
C11 C21 H21A 109.1 . . ?
C11 C21 H21B 109.1 . . ?
C13 C21 C11 112.7(9) . . ?
C13 C21 H21A 109.1 . . ?
C13 C21 H21B 109.1 . . ?
H21A C21 H21B 107.8 . . ?
C18 C22 H22A 108.9 . . ?
C18 C22 H22B 108.9 . . ?
C18 C22 C31 113.2(9) . . ?
H22A C22 H22B 107.8 . . ?
C31 C22 H22A 108.9 . . ?
C31 C22 H22B 108.9 . . ?
O35 C23 H23 118.6 . . ?
N4 C23 O35 123(2) . . ?
N4 C23 H23 118.6 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C25 C24 H24A 109.5 . . ?
C25 C24 H24B 109.5 . . ?
C25 C24 H24C 109.5 . . ?
C9 C25 H25A 108.7 . . ?
C9 C25 H25B 108.7 . . ?
C24 C25 C9 114.1(10) . . ?
C24 C25 H25A 108.7 . . ?
C24 C25 H25B 108.7 . . ?
H25A C25 H25B 107.6 . . ?
N4 C26 H26A 109.5 . . ?
N4 C26 H26B 109.5 . . ?
N4 C26 H26C 109.5 . . ?
H26A C26 H26B 109.5 . . ?
H26A C26 H26C 109.5 . . ?
H26B C26 H26C 109.5 . . ?
N2 C27 H27A 109.5 . . ?
N2 C27 H27B 109.5 . . ?
N2 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C10 C28 H28A 109.5 . . ?
C10 C28 H28B 109.5 . . ?
C10 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
N4 C29 H29A 109.5 . . ?
N4 C29 H29B 109.5 . . ?
N4 C29 H29C 109.5 . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C31 C30 H30A 109.5 . . ?
C31 C30 H30B 109.5 . . ?
C31 C30 H30C 109.5 . . ?
C22 C31 H31A 108.3 . . ?
C22 C31 H31B 108.3 . . ?
C30 C31 C22 116.1(12) . . ?
C30 C31 H31A 108.3 . . ?
C30 C31 H31B 108.3 . . ?
H31A C31 H31B 107.4 . . ?
N2 C32 H32A 109.5 . . ?
N2 C32 H32B 109.5 . . ?
N2 C32 H32C 109.5 . . ?
H32A C32 H32B 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
N3 C33 H33A 109.5 . . ?
N3 C33 H33B 109.5 . . ?
N3 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C15 C34 H34A 109.5 . . ?
C15 C34 H34B 109.5 . . ?
C15 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
O30 C35 H35 122.8 . . ?
N3 C35 O30 114(2) . . ?
N3 C35 H35 122.8 . . ?
C36 N6 C40 109.1(17) . . ?
C39 N6 C36 126(2) . . ?
C39 N6 C40 125(2) . . ?
N6 C36 H36 112.1 . . ?
O36 C36 N6 136(2) . . ?
O36 C36 H36 112.1 . . ?
C20 C37 C42 118.0(15) . . ?
C49 C37 C20 112.1(17) . . ?
C13 C38 H38A 109.5 . . ?
C13 C38 H38B 109.5 . . ?
C13 C38 H38C 109.5 . . ?
H38A C38 H38B 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N6 C39 H39A 109.5 . . ?
N6 C39 H39B 109.5 . . ?
N6 C39 H39C 109.5 . . ?
H39A C39 H39B 109.5 . . ?
H39A C39 H39C 109.5 . . ?
H39B C39 H39C 109.5 . . ?
N6 C40 H40A 109.5 . . ?
N6 C40 H40B 109.5 . . ?
N6 C40 H40C 109.5 . . ?
H40A C40 H40B 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N3 C41 H41A 109.5 . . ?
N3 C41 H41B 109.5 . . ?
N3 C41 H41C 109.5 . . ?
H41A C41 H41B 109.5 . . ?
H41A C41 H41C 109.5 . . ?
H41B C41 H41C 109.5 . . ?
C37 C42 H42A 106.5 . . ?
C37 C42 H42B 106.5 . . ?
H42A C42 H42B 106.5 . . ?
C45 C42 C37 123(3) . . ?
C45 C42 H42A 106.5 . . ?
C45 C42 H42B 106.5 . . ?
C16 C43 H43A 109.5 . . ?
C16 C43 H43B 109.5 . . ?
C16 C43 H43C 109.5 . . ?
H43A C43 H43B 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
N3 C44 H44A 109.5 . . ?
N3 C44 H44B 109.5 . . ?
N3 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C42 C45 H45A 109.5 . . ?
C42 C45 H45B 109.5 . . ?
C42 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
O30 C46 H46 124.3 . . ?
N3 C46 O30 111(2) . . ?
N3 C46 H46 124.3 . . ?
N3 C47 H47A 109.5 . . ?
N3 C47 H47B 109.5 . . ?
N3 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C37 C49 H49A 108.8 . . ?
C37 C49 H49B 108.8 . . ?
C37 C49 C50 113.7(19) . . ?
H49A C49 H49B 107.7 . . ?
C50 C49 H49A 108.8 . . ?
C50 C49 H49B 108.8 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
Ca1 O30 C35 N3 -110.2(15) 1_455 . . . ?
Ca1 O30 C46 N3 126.8(10) 1_455 . . . ?
Ca1 O32 C7 N2 108.7(13) . . . . ?
Ca1 O35 C23 N4 104.3(15) . . . . ?
Ca2 O30 C35 N3 115.3(13) . . . . ?
Ca2 O30 C46 N3 -108.6(15) . . . . ?
Ca2 O32 C7 N2 -91(2) 1_655 . . . ?
Ca2 O35 C23 N4 -114.9(12) 1_655 . . . ?
O1 V2 O17 V1 -147.0(2) . . . . ?
O1 V2 O17 Ca1 -7.41(19) . . . . ?
O1 V2 O25 V4 4.99(19) . . . . ?
O1 V2 O25 V11 123.1(4) . . . . ?
O1 V4 O26 V12 82.0(4) . . . . ?
O2 V3 O5 V1 77.7(4) . . . . ?
O2 V8 O4 V3 3.28(18) . . . . ?
O2 V8 O4 V6 121.7(4) . . . . ?
O2 V8 O22 V12 -143.6(2) . . . . ?
O2 V8 O22 Ca1 -7.06(19) . . . . ?
O3 V1 O5 V3 3.1(7) . . . . ?
O3 V1 O17 V2 -3.0(2) . . . . ?
O3 V1 O17 Ca1 -123.4(3) . . . . ?
O3 V2 O1 V4 75.1(4) . . . . ?
O3 V2 O1 Ca1 -60.3(4) . . . . ?
O3 V2 O17 V1 3.1(2) . . . . ?
O3 V2 O17 Ca1 142.7(2) . . . . ?
O3 V2 O25 V4 -143.34(19) . . . . ?
O3 V2 O25 V11 -25.3(4) . . . . ?
O3 V7 O7 V9 51.4(4) . . . . ?
O3 V7 O7 Ca2 -71.7(4) . . . . ?
O3 V7 O24 V11 63.1(4) . . . . ?
O4 V3 O2 V8 3.48(19) . . . . ?
O4 V3 O2 Ca1 124.1(3) . . . . ?
O4 V3 O5 V1 -0.2(7) . . . . ?
O4 V6 O6 V9 -49.0(4) . . . . ?
O4 V6 O6 Ca2 73.7(5) . . . . ?
O4 V6 O34 V10 -61.6(4) . . . . ?
O4 V8 O2 V3 -3.6(2) . . . . ?
O4 V8 O2 Ca1 -144.1(2) . . . . ?
O4 V8 O22 V12 -74.5(4) . . . . ?
O4 V8 O22 Ca1 62.1(4) . . . . ?
O5 V1 O17 V2 148.0(2) . . . . ?
O5 V1 O17 Ca1 27.7(3) . . . . ?
O5 V3 O2 V8 -147.9(2) . . . . ?
O5 V3 O2 Ca1 -27.2(3) . . . . ?
O6 V6 O4 V3 52.9(4) . . . . ?
O6 V6 O4 V8 -63.2(6) . . . . ?
O6 V6 O34 V10 80.2(4) . . . . ?
O6 V9 O7 V7 -145.9(2) . . . . ?
O6 V9 O7 Ca2 -5.1(2) . . . . ?
O6 V9 O23 V3 121.0(4) . . . . ?
O6 V9 O23 V6 4.21(19) . . . . ?
O6 V9 O28 V1 -50.1(6) . . . . ?
O6 V9 O28 V7 67.0(4) . . . . ?
O7 V7 O24 V11 -78.9(4) . . . . ?
O7 V9 O6 V6 145.1(2) . . . . ?
O7 V9 O6 Ca2 5.1(2) . . . . ?
O7 V9 O23 V3 52.0(6) . . . . ?
O7 V9 O23 V6 -64.8(4) . . . . ?
O7 V9 O28 V1 -120.1(4) . . . . ?
O7 V9 O28 V7 -2.99(19) . . . . ?
O8 V7 O7 V9 -104.0(3) . . . . ?
O8 V7 O7 Ca2 132.9(3) . . . . ?
O8 V7 O24 V11 171.4(4) . . . . ?
O9 V4 O1 V2 107.0(3) . . . . ?
O9 V4 O1 Ca1 -134.6(3) . . . . ?
O9 V4 O26 V12 -168.5(4) . . . . ?
O10 V2 O1 V4 -110.4(3) . . . . ?
O10 V2 O1 Ca1 114.2(2) . . . . ?
O10 V2 O17 V1 106.2(3) . . . . ?
O10 V2 O17 Ca1 -114.2(2) . . . . ?
O10 V2 O25 V4 110.3(2) . . . . ?
O10 V2 O25 V11 -131.6(4) . . . . ?
O11 V1 O5 V3 171.9(4) . . . . ?
O11 V1 O17 V2 -104.6(2) . . . . ?
O11 V1 O17 Ca1 135.0(3) . . . . ?
O12 V6 O4 V3 -101.6(3) . . . . ?
O12 V6 O4 V8 142.3(4) . . . . ?
O12 V6 O6 V9 105.4(3) . . . . ?
O12 V6 O6 Ca2 -131.9(3) . . . . ?
O12 V6 O34 V10 -170.1(4) . . . . ?
O13 V3 O2 V8 105.3(3) . . . . ?
O13 V3 O2 Ca1 -134.0(3) . . . . ?
O13 V3 O5 V1 -172.6(4) . . . . ?
O14 V5 O18 V4 -133.6(4) . . . . ?
O14 V5 O18 V11 108.8(2) . . . . ?
O14 V5 O19 V11 -107.5(3) . . . . ?
O14 V5 O19 Ca2 112.6(2) . . . . ?
O14 V5 O27 V10 -109.7(2) . . . . ?
O14 V5 O27 V12 132.0(4) . . . . ?
O14 V5 O33 V10 109.8(3) . . . . ?
O14 V5 O33 Ca2 -112.4(2) . . . . ?
O15 V8 O2 V3 -106.9(3) . . . . ?
O15 V8 O2 Ca1 112.7(2) . . . . ?
O15 V8 O4 V3 107.6(2) . . . . ?
O15 V8 O4 V6 -134.0(4) . . . . ?
O15 V8 O22 V12 110.6(3) . . . . ?
O15 V8 O22 Ca1 -112.9(2) . . . . ?
O16 V8 O2 V3 77.4(4) . . . . ?
O16 V8 O2 Ca1 -63.1(4) . . . . ?
O16 V8 O4 V3 -144.49(19) . . . . ?
O16 V8 O4 V6 -26.0(4) . . . . ?
O16 V8 O22 V12 5.5(2) . . . . ?
O16 V8 O22 Ca1 142.1(2) . . . . ?
O16 V10 O33 V5 48.9(4) . . . . ?
O16 V10 O33 Ca2 -70.9(5) . . . . ?
O16 V10 O34 V6 61.7(4) . . . . ?
O16 V12 O22 V8 -5.3(2) . . . . ?
O16 V12 O22 Ca1 -124.7(3) . . . . ?
O16 V12 O26 V4 -4.1(7) . . . . ?
O17 V1 O5 V3 -78.4(4) . . . . ?
O17 V2 O1 V4 142.9(2) . . . . ?
O17 V2 O1 Ca1 7.5(2) . . . . ?
O17 V2 O25 V4 -65.4(4) . . . . ?
O17 V2 O25 V11 52.7(6) . . . . ?
O18 V4 O1 V2 -46.8(4) . . . . ?
O18 V4 O1 Ca1 71.7(5) . . . . ?
O18 V4 O26 V12 -61.8(4) . . . . ?
O18 V5 O19 V11 -4.0(2) . . . . ?
O18 V5 O19 Ca2 -143.9(2) . . . . ?
O18 V5 O27 V10 143.39(19) . . . . ?
O18 V5 O27 V12 25.1(4) . . . . ?
O18 V5 O33 V10 -75.5(4) . . . . ?
O18 V5 O33 Ca2 62.3(4) . . . . ?
O18 V11 O19 V5 3.76(19) . . . . ?
O18 V11 O19 Ca2 125.6(3) . . . . ?
O18 V11 O24 V7 1.7(7) . . . . ?
O19 V5 O18 V4 121.2(4) . . . . ?
O19 V5 O18 V11 3.57(18) . . . . ?
O19 V5 O27 V10 64.3(4) . . . . ?
O19 V5 O27 V12 -53.9(6) . . . . ?
O19 V5 O33 V10 -143.7(2) . . . . ?
O19 V5 O33 Ca2 -5.95(19) . . . . ?
O19 V11 O24 V7 79.8(4) . . . . ?
O20 V11 O19 V5 104.0(3) . . . . ?
O20 V11 O19 Ca2 -134.2(3) . . . . ?
O20 V11 O24 V7 -171.3(4) . . . . ?
O21 V12 O22 V8 -107.3(3) . . . . ?
O21 V12 O22 Ca1 133.3(3) . . . . ?
O21 V12 O26 V4 169.7(4) . . . . ?
O22 V8 O2 V3 147.4(2) . . . . ?
O22 V8 O2 Ca1 7.00(19) . . . . ?
O22 V8 O4 V3 -67.3(4) . . . . ?
O22 V8 O4 V6 51.1(6) . . . . ?
O22 V12 O26 V4 -80.8(4) . . . . ?
O23 V3 O2 V8 -50.7(4) . . . . ?
O23 V3 O2 Ca1 70.0(4) . . . . ?
O23 V3 O5 V1 -64.5(4) . . . . ?
O23 V6 O4 V3 -0.98(19) . . . . ?
O23 V6 O4 V8 -117.1(4) . . . . ?
O23 V6 O6 V9 4.5(2) . . . . ?
O23 V6 O6 Ca2 127.2(3) . . . . ?
O23 V6 O34 V10 4.9(8) . . . . ?
O23 V9 O6 V6 -4.7(2) . . . . ?
O23 V9 O6 Ca2 -144.7(2) . . . . ?
O23 V9 O7 V7 -78.3(4) . . . . ?
O23 V9 O7 Ca2 62.5(4) . . . . ?
O23 V9 O28 V1 27.8(4) . . . . ?
O23 V9 O28 V7 144.85(19) . . . . ?
O24 V7 O7 V9 148.4(2) . . . . ?
O24 V7 O7 Ca2 25.3(3) . . . . ?
O24 V11 O19 V5 -148.8(2) . . . . ?
O24 V11 O19 Ca2 -26.9(3) . . . . ?
O25 V2 O1 V4 -5.5(2) . . . . ?
O25 V2 O1 Ca1 -141.0(2) . . . . ?
O25 V2 O17 V1 -78.1(4) . . . . ?
O25 V2 O17 Ca1 61.5(4) . . . . ?
O25 V4 O1 V2 5.3(2) . . . . ?
O25 V4 O1 Ca1 123.7(3) . . . . ?
O25 V4 O26 V12 1.3(7) . . . . ?
O25 V11 O19 V5 -50.1(4) . . . . ?
O25 V11 O19 Ca2 71.7(5) . . . . ?
O25 V11 O24 V7 -63.4(4) . . . . ?
O26 V4 O1 V2 -145.1(2) . . . . ?
O26 V4 O1 Ca1 -26.6(3) . . . . ?
O26 V12 O22 V8 144.9(2) . . . . ?
O26 V12 O22 Ca1 25.5(3) . . . . ?
O27 V5 O18 V4 -25.5(4) . . . . ?
O27 V5 O18 V11 -143.19(19) . . . . ?
O27 V5 O19 V11 78.5(4) . . . . ?
O27 V5 O19 Ca2 -61.4(4) . . . . ?
O27 V5 O33 V10 5.2(2) . . . . ?
O27 V5 O33 Ca2 142.9(2) . . . . ?
O27 V10 O33 V5 -5.0(2) . . . . ?
O27 V10 O33 Ca2 -124.7(3) . . . . ?
O27 V10 O34 V6 -2.7(8) . . . . ?
O27 V12 O22 V8 47.8(4) . . . . ?
O27 V12 O22 Ca1 -71.6(4) . . . . ?
O27 V12 O26 V4 61.8(4) . . . . ?
O28 V1 O5 V3 64.0(4) . . . . ?
O28 V1 O17 V2 53.1(4) . . . . ?
O28 V1 O17 Ca1 -67.3(4) . . . . ?
O28 V7 O7 V9 -3.2(2) . . . . ?
O28 V7 O7 Ca2 -126.3(3) . . . . ?
O28 V7 O24 V11 -1.5(7) . . . . ?
O28 V9 O6 V6 76.5(4) . . . . ?
O28 V9 O6 Ca2 -63.5(4) . . . . ?
O28 V9 O7 V7 3.3(2) . . . . ?
O28 V9 O7 Ca2 144.1(2) . . . . ?
O28 V9 O23 V3 -26.5(4) . . . . ?
O28 V9 O23 V6 -143.26(19) . . . . ?
O29 V10 O33 V5 -106.1(3) . . . . ?
O29 V10 O33 Ca2 134.2(3) . . . . ?
O29 V10 O34 V6 168.3(4) . . . . ?
O31 V9 O6 V6 -109.1(3) . . . . ?
O31 V9 O6 Ca2 110.9(2) . . . . ?
O31 V9 O7 V7 107.1(3) . . . . ?
O31 V9 O7 Ca2 -112.1(3) . . . . ?
O31 V9 O23 V3 -133.4(4) . . . . ?
O31 V9 O23 V6 109.8(3) . . . . ?
O31 V9 O28 V1 135.4(4) . . . . ?
O31 V9 O28 V7 -107.5(2) . . . . ?
O33 V5 O18 V4 51.7(6) . . . . ?
O33 V5 O18 V11 -66.0(4) . . . . ?
O33 V5 O19 V11 145.9(2) . . . . ?
O33 V5 O19 Ca2 6.0(2) . . . . ?
O33 V5 O27 V10 -4.73(19) . . . . ?
O33 V5 O27 V12 -123.0(4) . . . . ?
O33 V10 O34 V6 -81.4(4) . . . . ?
O34 V6 O4 V3 152.5(2) . . . . ?
O34 V6 O4 V8 36.4(4) . . . . ?
O34 V6 O6 V9 -147.5(2) . . . . ?
O34 V6 O6 Ca2 -24.8(3) . . . . ?
O34 V10 O33 V5 146.1(2) . . . . ?
O34 V10 O33 Ca2 26.4(3) . . . . ?
N1 C1 C5 C15 -176.6(10) . . . . ?
N1 C2 C9 C25 -177.1(11) . . . . ?
N1 C3 C4 C14 -162.7(10) . . . . ?
N1 C6 C8 C10 175.7(9) . . . . ?
C1 N1 C2 C9 54.9(13) . . . . ?
C1 N1 C3 C4 179.2(8) . . . . ?
C1 N1 C6 C8 -69.3(11) . . . . ?
C1 C5 C15 C34 177.2(14) . . . . ?
C2 N1 C1 C5 54.8(11) . . . . ?
C2 N1 C3 C4 -60.2(10) . . . . ?
C2 N1 C6 C8 171.6(9) . . . . ?
C2 C9 C25 C24 176.7(15) . . . . ?
C3 N1 C1 C5 175.8(9) . . . . ?
C3 N1 C2 C9 -63.9(12) . . . . ?
C3 N1 C6 C8 50.8(11) . . . . ?
C3 C4 C14 C17 179.3(12) . . . . ?
C6 N1 C1 C5 -61.1(11) . . . . ?
C6 N1 C2 C9 174.4(10) . . . . ?
C6 N1 C3 C4 57.1(11) . . . . ?
C6 C8 C10 C28 176.9(13) . . . . ?
C11 N5 C12 C19 174.6(11) . . . . ?
C11 N5 C18 C22 -57.4(11) . . . . ?
C11 N5 C20 C37 57.8(15) . . . . ?
N5 C11 C21 C13 176.7(12) . . . . ?
N5 C12 C19 C16 175.0(12) . . . . ?
N5 C18 C22 C31 -166.6(10) . . . . ?
N5 C20 C37 C42 -173(2) . . . . ?
N5 C20 C37 C49 125(3) . . . . ?
C12 N5 C18 C22 59.2(11) . . . . ?
C12 N5 C20 C37 -60.1(14) . . . . ?
C18 N5 C12 C19 55.3(13) . . . . ?
C18 N5 C20 C37 178.8(12) . . . . ?
C18 C22 C31 C30 -176.9(13) . . . . ?
C20 N5 C12 C19 -63.9(13) . . . . ?
C20 N5 C18 C22 -179.4(9) . . . . ?
C20 C37 C42 C45 168(4) . . . . ?
C20 C37 C49 C50 170(3) . . . . ?
C21 C11 N5 C12 176.9(11) . . . . ?
C21 C11 N5 C18 -63.5(13) . . . . ?
C21 C11 N5 C20 55.8(14) . . . . ?
C26 N4 C23 O35 1.7(16) . . . . ?
C27 N2 C7 O32 -173.6(13) . . . . ?
C29 N4 C23 O35 178.6(11) . . . . ?
C32 N2 C7 O32 0.9(18) . . . . ?
C33 N3 C35 O30 4(2) . . . . ?
C38 C13 C21 C11 176.6(17) . . . . ?
C39 N6 C36 O36 165(3) . . . . ?
C40 N6 C36 O36 -15(4) . . . . ?
C41 N3 C35 O30 175.9(16) . . . . ?
C43 C16 C19 C12 66(2) . . . . ?
C44 N3 C46 O30 3(2) . . . . ?
C47 N3 C46 O30 177.5(16) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
