# Electronic Supplementary Material (ESI) for Dalton Transactions.
# This journal is © The Royal Society of Chemistry 2023

####################################################################### 
# 
# 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_pbrik24_0m
_database_code_depnum_ccdc_archive 'CCDC 2219271'
loop_
_audit_author_name
_audit_author_address
'Paulina Kalle'
;IGIC RAS
Russia
;
_audit_update_record             
;
2023-07-04 deposited with the CCDC.	2023-08-08 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_PLAT242_pbrik24_0m          
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        O17 Check
RESPONSE: Bonded to cyclohexyl group with large anisotropic displacement parameters
;
_vrf_PLAT242_pbrik24_0m_2        
;
PROBLEM: Low    'MainMol' Ueq as Compared to Neighbors of        O18 Check
RESPONSE: Bonded to disordered cyclohexyl group
;
_vrf_PLAT342_pbrik24_0m          
;
PROBLEM: Low Bond Precision on  C-C Bonds ...............    0.02797 Ang.
RESPONSE: Highly disordered structure
;
# Added during the CSD deposition process: Saturday 12 November 2022 12:06 PM
# end Validation Reply Form

_audit_creation_date             2022-11-12
_audit_creation_method           
;
Olex2 1.3
(compiled 2020.11.12 svn.r5f609507 for OlexSys, GUI svn.r6408)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
?
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C58 H94 N4 O18 P4 Pb'
_chemical_formula_sum            'C58 H94 N4 O18 P4 Pb'
_chemical_formula_weight         1466.44
_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'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Pb Pb -3.3944 10.1111 '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                   12.9451(13)
_cell_length_b                   35.541(3)
_cell_length_c                   15.6372(14)
_cell_angle_alpha                90
_cell_angle_beta                 108.592(4)
_cell_angle_gamma                90
_cell_volume                     6819.0(11)
_cell_formula_units_Z            4
_cell_measurement_reflns_used    9982
_cell_measurement_temperature    150
_cell_measurement_theta_max      26.398
_cell_measurement_theta_min      2.389
_shelx_estimated_absorpt_T_max   0.817
_shelx_estimated_absorpt_T_min   0.486
_exptl_absorpt_coefficient_mu    2.636
_exptl_absorpt_correction_T_max  0.5324
_exptl_absorpt_correction_T_min  0.3941
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.0851 before and 0.0606 after correction.
The Ratio of minimum to maximum transmission is 0.7402.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.428
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       block
_exptl_crystal_F_000             3024
_exptl_crystal_size_max          0.32
_exptl_crystal_size_mid          0.1
_exptl_crystal_size_min          0.08
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0709
_diffrn_reflns_av_unetI/netI     0.0645
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.998
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       42
_diffrn_reflns_limit_k_min       -42
_diffrn_reflns_limit_l_max       18
_diffrn_reflns_limit_l_min       -18
_diffrn_reflns_number            49253
_diffrn_reflns_point_group_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.998
_diffrn_reflns_theta_full        25.050
_diffrn_reflns_theta_max         25.050
_diffrn_reflns_theta_min         2.017
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.998
_diffrn_measured_fraction_theta_max 0.998
_diffrn_measurement_device_type  'Bruker SMART APEX-II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                8018
_reflns_number_total             12064
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.3 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'XT (Sheldrick, 2015)'
_refine_diff_density_max         1.245
_refine_diff_density_min         -1.693
_refine_diff_density_rms         0.140
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.039
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     530
_refine_ls_number_reflns         12064
_refine_ls_number_restraints     290
_refine_ls_R_factor_all          0.1143
_refine_ls_R_factor_gt           0.0747
_refine_ls_restrained_S_all      1.035
_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)+(0.1178P)²+30.1378P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1991
_refine_ls_wR_factor_ref         0.2263
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups
2. Restrained distances
 C12-C11
 1.54 with sigma of 0.02
 O18-C35
 1.43 with sigma of 0.02
 C36-C35 = C40-C35
 1.54 with sigma of 0.02
 C36-C35 = C37-C36 = C38-C37 = C38-C39 = C39-C40 = C40-C35
 1.54 with sigma of 0.02
 C39-C37
 2.5 with sigma of 0.02
 C36-C40
 2.5 with sigma of 0.02
 C35-C37
 2.5 with sigma of 0.02
 O13-C53
 1.43 with sigma of 0.02
 C39A-C40A = C40A-C35A = C37A-C36A = C36A-C35A = C38A-C37A = C38A-C39A
 1.54 with sigma of 0.02
 P2-O12A
 1.5 with sigma of 0.01
 O12A-C41A
 1.43 with sigma of 0.01
 C45A-C43A
 2.5 with sigma of 0.01
 C45A-C46A = C42A-C43A = C44A-C43A = C45A-C44A
 1.54 with sigma of 0.01
 C42A-C44A
 2.5 with sigma of 0.01
 C46A-C42A
 2.5 with sigma of 0.01
 C42A-C41A = C46A-C41A
 1.54 with sigma of 0.01
 C46A-C44A
 2.5 with sigma of 0.01
 O12A-C46A
 2.5 with sigma of 0.02
 O12A-C42A
 2.5 with sigma of 0.02
 C42-C46
 2.5 with sigma of 0.02
 C44-C42
 2.5 with sigma of 0.02
 C43-C45
 2.5 with sigma of 0.02
 C41-C42 = C41-C46 = C46-C45 = C44-C45 = C43-C44 = C43-C42
 1.54 with sigma of 0.01
 C44-C46
 2.5 with sigma of 0.02
 O12-C46
 2.5 with sigma of 0.02
 C43-C41
 2.5 with sigma of 0.02
 C41-C45
 2.5 with sigma of 0.02
 P2A-O12
 1.5 with sigma of 0.02
 C42-O12
 2.5 with sigma of 0.02
 C41-C42
 1.54 with sigma of 0.02
 C41-C43
 2.5 with sigma of 0.02
 C46-C44
 2.5 with sigma of 0.02
 O12-C41
 1.43 with sigma of 0.005
 O12-C42
 2.5 with sigma of 0.01
 O11-C47
 1.43 with sigma of 0.02
 O11A-C47A
 1.43 with sigma of 0.02
 C52-C47 \\sim C48-C47 \\sim C48-C49 \\sim C50-C49 \\sim C50-C51 \\sim C52-C51
 with sigma of 0.02
 C48A-C47A \\sim C52A-C47A \\sim C51A-C52A \\sim C51A-C50A \\sim C50A-C49A
\\sim C49A-C48A
 with sigma of 0.02
 C30-C29 \\sim C34-C29 \\sim C33-C34 \\sim C33-C32 \\sim C31-C32 \\sim C31-C30
 with sigma of 0.02
 C22-C17 \\sim C18-C17 \\sim C21-C22 \\sim C21-C20
 with sigma of 0.02
 C24-C23 \\sim C28-C23 \\sim C27-C28 \\sim C27-C26 \\sim C26-C25 \\sim C24-C25
 with sigma of 0.02
 C13-C12 \\sim C12-C11 \\sim C16-C11 \\sim C15-C14 \\sim C15-C16 \\sim C14-C13
 with sigma of 0.02
 C54-C55 \\sim C54-C53 \\sim C58-C53 \\sim C58-C57 \\sim C56-C57 \\sim C56-C55
 with sigma of 0.02
 C54A-C53A \\sim C58A-C53A \\sim C58A-C57A \\sim C56A-C57A \\sim C56A-C55A
\\sim C54A-C55A
 with sigma of 0.02
 C56-C57 \\sim C56A-C57A
 with sigma of 0.02
 C57-C55 \\sim C57A-C55A
 with sigma of 0.04
 O13-C53 \\sim O13-C53A
 with sigma of 0.02
 C53-C54 \\sim C53A-C54A
 with sigma of 0.02
 C53-C58 \\sim C53A-C58A
 with sigma of 0.02
 C56-C54 \\sim C56A-C54A
 with sigma of 0.04
 C58-C57 \\sim C58A-C57A
 with sigma of 0.02
 C55-C54 \\sim C55A-C54A
 with sigma of 0.02
 C56-C55 \\sim C56A-C55A
 with sigma of 0.02
 O13-C58 \\sim O13-C58A
 with sigma of 0.04
 O13-C54 \\sim O13-C54A
 with sigma of 0.04
 C53-C57 \\sim C53A-C57A
 with sigma of 0.04
 C53-C55 \\sim C53A-C55A
 with sigma of 0.04
 C58-C56 \\sim C58A-C56A
 with sigma of 0.04
 C58-C54 \\sim C58A-C54A
 with sigma of 0.04
 O6-N3 \\sim O7-N3 \\sim O5-N3
 with sigma of 0.02
 C40-C35 \\sim C36-C35
 with sigma of 0.02
 C39-C40 \\sim C40-C35 \\sim C36-C35 \\sim C37-C36 \\sim C38-C37 \\sim C38-C39
 with sigma of 0.02
 C39-C38 \\sim C39A-C38A
 with sigma of 0.02
 C39-C37 \\sim C39A-C37A
 with sigma of 0.04
 C40A-C35A \\sim C36A-C35A \\sim C37A-C36A \\sim C38A-C37A \\sim C38A-C39A
\\sim C39A-C40A
 with sigma of 0.02
 C40-C39 \\sim C40A-C39A
 with sigma of 0.02
 C36-C35 \\sim C36A-C35A
 with sigma of 0.02
 O18-C36 \\sim O18-C36A
 with sigma of 0.04
 O18-C40 \\sim O18-C40A
 with sigma of 0.04
 C35-C40 \\sim C35A-C40A
 with sigma of 0.02
 C36-C40 \\sim C36A-C40A
 with sigma of 0.04
 C36-C38 \\sim C36A-C38A
 with sigma of 0.04
 C38-C37 \\sim C38A-C37A
 with sigma of 0.02
 C35-C39 \\sim C35A-C39A
 with sigma of 0.04
 C35-C37 \\sim C35A-C37A
 with sigma of 0.04
 C40-C38 \\sim C40A-C38A
 with sigma of 0.04
 O18-C35 \\sim O18-C35A
 with sigma of 0.02
 C36-C37 \\sim C36A-C37A
 with sigma of 0.02
3. Uiso/Uaniso restraints and constraints
Uanis(C11) = Uanis(C12) = Uanis(C13) = Uanis(C15) = Uanis(C16) = Uanis(C14)
Uanis(C23) = Uanis(C24) = Uanis(C25) = Uanis(C27) = Uanis(C26) = Uanis(C28)
Uanis(C29) = Uanis(C34) = Uanis(C33) = Uanis(C32) = Uanis(C31) = Uanis(C30)
Uanis(C17) = Uanis(C22) = Uanis(C18) = Uanis(C21) = Uanis(C20)
Uanis(C52) = Uanis(C51) = Uanis(C50) = Uanis(C49) = Uanis(C48) = Uanis(C47)
Uanis(C52A) = Uanis(C49A) = Uanis(C48A) = Uanis(C50A) = Uanis(C51A) =
Uanis(C47A)
Uanis(N3) = Uanis(N3A)
Uanis(O6A) = Uanis(O6)
Uanis(O7) = Uanis(O7A)
Uanis(O5) = Uanis(O5A)
Uanis(O7) = Uanis(O7A) = Uanis(N3A) = Uanis(N3) = Uanis(O6A) = Uanis(O6) =
Uanis(O5) = Uanis(O5A)
Uanis(P2A) = Uanis(O11)
Uanis(O11A) = Uanis(P2)
Uiso(C54) = Uiso(C53) = Uiso(C58) = Uiso(C57) = Uiso(C56) = Uiso(C55)
Uiso(C56A) = Uiso(C55A) = Uiso(C54A) = Uiso(C53A) = Uiso(C58A) = Uiso(C57A)
Uanis(N1) = Uanis(C1) = Uanis(C2) = Uanis(C3) = Uanis(C4) = Uanis(C5)
Uanis(C7) = Uanis(C8) = Uanis(C9) = Uanis(C10) = Uanis(N2) = Uanis(C6)
Uiso(C53) = Uiso(C58) = Uiso(C56) = Uiso(C57) = Uiso(C55) = Uiso(C54) =
Uiso(C56A) = Uiso(C55A) = Uiso(C54A) = Uiso(C53A) = Uiso(C58A) = Uiso(C57A)
Uiso(C36) = Uiso(C35) = Uiso(C40)
Uiso(C35) = Uiso(C40) = Uiso(C39) = Uiso(C38) = Uiso(C36) = Uiso(C37)
Uiso(C42A) = Uiso(C41A) = Uiso(C46A) = Uiso(C45A) = Uiso(C44A) = Uiso(C43A)
Uiso(C46) = Uiso(C42) = Uiso(C41) = Uiso(C43) = Uiso(C44) = Uiso(C45)
Uiso(C40A) = Uiso(C35A) = Uiso(C36A) = Uiso(C37A) = Uiso(C38A) = Uiso(C39A)
Uanis(C20) = Uanis(C19) = Uanis(C18) = Uanis(C17) = Uanis(C22) = Uanis(C21)
4. Others
 Fixed Sof: P2A(0.5) O5(0.5) N3(0.5) O11(0.5) O6(0.5) C47(0.5) H47(0.5)
 O7(0.5) C49(0.5) H49A(0.5) H49B(0.5) C48(0.5) H48A(0.5) H48B(0.5) C51(0.5)
 H51A(0.5) H51B(0.5) C52(0.5) H52A(0.5) H52B(0.5) C50(0.5) H50A(0.5) H50B(0.5)
 C47A(0.5) H47A(0.5) C52A(0.5) H52C(0.5) H52D(0.5) C49A(0.5) H49C(0.5)
 H49D(0.5) C48A(0.5) H48C(0.5) H48D(0.5) C50A(0.5) H50C(0.5) H50D(0.5)
 C51A(0.5) H51C(0.5) H51D(0.5) O11A(0.5) P2(0.5) O5A(0.5) N3A(0.5) O7A(0.5)
 O6A(0.5) O12A(0.5) O12(0.5) C53(0.5) H53(0.5) C58(0.5) H58A(0.5) H58B(0.5)
 C56(0.5) H56A(0.5) H56B(0.5) C57(0.5) H57A(0.5) H57B(0.5) C55(0.5) H55A(0.5)
 H55B(0.5) C54(0.5) H54A(0.5) H54B(0.5) C56A(0.5) H56C(0.5) H56D(0.5) C55A(0.5)
 H55C(0.5) H55D(0.5) C54A(0.5) H54C(0.5) H54D(0.5) C53A(0.5) H53A(0.5)
 C58A(0.5) H58C(0.5) H58D(0.5) C57A(0.5) H57C(0.5) H57D(0.5) C41(0.5) H41(0.5)
 C36(0.5) H36A(0.5) H36B(0.5) C35(0.5) H35(0.5) C40(0.5) H40A(0.5) H40B(0.5)
 C44(0.5) H44A(0.5) H44B(0.5) C46(0.5) H46A(0.5) H46B(0.5) C43(0.5) H43A(0.5)
 H43B(0.5) C45(0.5) H45A(0.5) H45B(0.5) C39(0.5) H39A(0.5) H39B(0.5) C42(0.5)
 H42A(0.5) H42B(0.5) C38(0.5) H38A(0.5) H38B(0.5) C37(0.5) H37A(0.5) H37B(0.5)
 C35A(0.5) H35A(0.5) C40A(0.5) H40C(0.5) H40D(0.5) C39A(0.5) H39C(0.5)
 H39D(0.5) C38A(0.5) H38C(0.5) H38D(0.5) C37A(0.5) H37C(0.5) H37D(0.5)
 C36A(0.5) H36C(0.5) H36D(0.5) C41A(0.5) H41A(0.5) C45A(0.5) H45C(0.5)
 H45D(0.5) C46A(0.5) H46C(0.5) H46D(0.5) C44A(0.5) H44C(0.5) H44D(0.5)
 C43A(0.5) H43C(0.5) H43D(0.5) C42A(0.5) H42C(0.5) H42D(0.5)
5.a Ternary CH refined with riding coordinates:
 C29(H29), C11(H11), C47(H47), C17(H17), C23(H23), C47A(H47A), C53(H53),
 C53A(H53A), C41(H41), C35(H35), C35A(H35A), C41A(H41A)
5.b Secondary CH2 refined with riding coordinates:
 C12(H12A,H12B), C30(H30A,H30B), C32(H32A,H32B), C13(H13A,H13B), C25(H25A,
 H25B), C31(H31A,H31B), C49(H49A,H49B), C48(H48A,H48B), C51(H51A,H51B),
 C16(H16A,H16B), C14(H14A,H14B), C52(H52A,H52B), C18(H18A,H18B), C24(H24A,H24B),
  C34(H34A,H34B), C26(H26A,H26B), C22(H22A,H22B), C50(H50A,H50B), C33(H33A,
 H33B), C28(H28A,H28B), C15(H15A,H15B), C20(H20A,H20B), C27(H27A,H27B),
 C21(H21A,H21B), C52A(H52C,H52D), C49A(H49C,H49D), C48A(H48C,H48D), C50A(H50C,
 H50D), C51A(H51C,H51D), C58(H58A,H58B), C56(H56A,H56B), C57(H57A,H57B),
 C55(H55A,H55B), C54(H54A,H54B), C56A(H56C,H56D), C55A(H55C,H55D), C54A(H54C,
 H54D), C58A(H58C,H58D), C57A(H57C,H57D), C36(H36A,H36B), C40(H40A,H40B),
 C19(H19A,H19B), C44(H44A,H44B), C46(H46A,H46B), C43(H43A,H43B), C45(H45A,H45B),
  C39(H39A,H39B), C42(H42A,H42B), C38(H38A,H38B), C37(H37A,H37B), C40A(H40C,
 H40D), C39A(H39C,H39D), C38A(H38C,H38D), C37A(H37C,H37D), C36A(H36C,H36D),
 C45A(H45C,H45D), C46A(H46C,H46D), C44A(H44C,H44D), C43A(H43C,H43D), C42A(H42C,
 H42D)
5.c Aromatic/amide H refined with riding coordinates:
 C4(H4), C9(H9), C2(H2), C7(H7), C3(H3), C8(H8)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Pb1 Pb 0.31208(4) 0.37128(2) 0.85017(2) 0.05554(18) Uani 1 1 d . . . . .
P4 P 0.2978(2) 0.24331(7) 0.36043(16) 0.0548(7) Uani 1 1 d . . . . .
P3 P 0.3012(3) 0.35432(8) 0.59257(17) 0.0601(7) Uani 1 1 d . . . . .
P1 P 0.2367(3) 0.46857(8) 0.8101(2) 0.0817(10) Uani 1 1 d . . . . .
P2A P 0.4593(13) 0.3859(5) 1.0966(11) 0.086(4) Uani 0.5 1 d D . P A 1
O3 O 0.3108(7) 0.3603(2) 0.6872(4) 0.066(2) Uani 1 1 d . . . . .
O4 O 0.3042(6) 0.20252(19) 0.3537(4) 0.0609(18) Uani 1 1 d . . . . .
O16 O 0.3963(7) 0.37118(19) 0.5609(5) 0.069(2) Uani 1 1 d . . . . .
N2 N 0.2965(9) 0.2943(2) 0.4865(6) 0.0709(13) Uani 1 1 d . . . . .
O15 O 0.2035(8) 0.3734(2) 0.5220(6) 0.077(2) Uani 1 1 d . . . . .
N1 N 0.3478(10) 0.4354(3) 0.9629(7) 0.0849(16) Uani 1 1 d . . . . .
O17 O 0.1978(7) 0.26239(19) 0.2907(4) 0.067(2) Uani 1 1 d . . . . .
O18 O 0.3920(8) 0.2660(2) 0.3414(5) 0.081(2) Uani 1 1 d D . . . .
O1 O 0.3997(9) 0.3577(2) 1.0279(5) 0.089(3) Uani 1 1 d . . . . .
O9 O 0.4685(9) 0.4204(3) 0.8307(7) 0.092(3) Uani 1 1 d . . . . .
O2 O 0.2127(7) 0.4303(2) 0.7742(5) 0.082(2) Uani 1 1 d . . . . .
O8 O 0.5352(9) 0.3663(3) 0.8788(7) 0.095(3) Uani 1 1 d . . . . .
O14 O 0.3030(8) 0.4936(2) 0.7657(5) 0.087(3) Uani 1 1 d . . . . .
C10 C 0.2968(11) 0.2566(3) 0.4703(7) 0.0709(13) Uani 1 1 d . . . . .
C4 C 0.3479(12) 0.5015(3) 0.9800(8) 0.0849(16) Uani 1 1 d . . . . .
H4 H 0.326222 0.525471 0.953707 0.102 Uiso 1 1 calc R U . . .
O5 O 0.095(3) 0.3546(10) 0.781(3) 0.113(3) Uani 0.5 1 d D . P B 1
N4 N 0.5519(12) 0.3998(4) 0.8639(8) 0.086(3) Uani 1 1 d . . . . .
N3 N 0.090(2) 0.3616(12) 0.859(2) 0.113(3) Uani 0.5 1 d D . P B 1
O11 O 0.5826(18) 0.3822(6) 1.1449(14) 0.086(4) Uani 0.5 1 d D . P A 1
C6 C 0.2959(11) 0.3048(3) 0.5679(7) 0.0709(13) Uani 1 1 d . . . . .
C9 C 0.2940(11) 0.2294(3) 0.5322(7) 0.0709(13) Uani 1 1 d . . . . .
H9 H 0.293836 0.203438 0.517968 0.085 Uiso 1 1 calc R U . . .
C1 C 0.4068(12) 0.4332(3) 1.0506(8) 0.0849(16) Uani 1 1 d . . . . .
O13 O 0.1350(9) 0.4930(3) 0.8003(8) 0.109(3) Uani 1 1 d D . . . .
C5 C 0.3168(13) 0.4690(3) 0.9276(8) 0.0849(16) Uani 1 1 d . . . . .
O10 O 0.6430(10) 0.4129(4) 0.8777(10) 0.139(5) Uani 1 1 d . . . . .
O6 O 0.170(2) 0.3663(7) 0.929(2) 0.113(3) Uani 0.5 1 d D . P B 1
C2 C 0.4384(12) 0.4658(3) 1.1037(8) 0.0849(16) Uani 1 1 d . . . . .
H2 H 0.481395 0.463788 1.165392 0.102 Uiso 1 1 calc R U . . .
C7 C 0.2916(11) 0.2792(3) 0.6349(7) 0.0709(13) Uani 1 1 d . . . . .
H7 H 0.289000 0.287618 0.691819 0.085 Uiso 1 1 calc R U . . .
C29 C 0.0928(19) 0.2423(8) 0.2593(14) 0.186(5) Uani 1 1 d D . . . .
H29 H 0.105229 0.214681 0.254780 0.224 Uiso 1 1 calc R U . . .
C3 C 0.4080(12) 0.4990(3) 1.0672(8) 0.0849(16) Uani 1 1 d . . . . .
H3 H 0.428523 0.521125 1.102600 0.102 Uiso 1 1 calc R U . . .
C11 C 0.5022(15) 0.3772(5) 0.6249(16) 0.141(3) Uani 1 1 d D . . . .
H11 H 0.497814 0.393526 0.675722 0.169 Uiso 1 1 calc R U . . .
C12 C 0.5571(13) 0.3402(5) 0.6597(14) 0.141(3) Uani 1 1 d D . . . .
H12A H 0.558472 0.324267 0.608115 0.169 Uiso 1 1 calc R U . . .
H12B H 0.514666 0.326762 0.692909 0.169 Uiso 1 1 calc R U . . .
C8 C 0.2914(11) 0.2411(3) 0.6151(7) 0.0709(13) Uani 1 1 d . . . . .
H8 H 0.289456 0.222982 0.659245 0.085 Uiso 1 1 calc R U . . .
C47 C 0.665(2) 0.3842(7) 1.105(3) 0.116(6) Uani 0.5 1 d D . P A 1
H47 H 0.635310 0.396976 1.045143 0.139 Uiso 0.5 1 calc R U P A 1
C17 C 0.3002(18) 0.4840(8) 0.6731(13) 0.193(5) Uani 1 1 d D . . . .
H17 H 0.304023 0.456094 0.665949 0.232 Uiso 1 1 calc R U . . .
C30 C 0.0322(16) 0.2582(7) 0.1677(15) 0.186(5) Uani 1 1 d D . . . .
H30A H 0.070723 0.252062 0.124017 0.224 Uiso 1 1 calc R U . . .
H30B H 0.026484 0.285925 0.171049 0.224 Uiso 1 1 calc R U . . .
C32 C -0.1487(18) 0.2460(7) 0.1995(14) 0.186(5) Uani 1 1 d D . . . .
H32A H -0.159773 0.272991 0.209488 0.224 Uiso 1 1 calc R U . . .
H32B H -0.220478 0.233457 0.175115 0.224 Uiso 1 1 calc R U . . .
C13 C 0.6733(13) 0.3464(6) 0.7221(14) 0.141(3) Uani 1 1 d D . . . .
H13A H 0.705953 0.322024 0.747571 0.169 Uiso 1 1 calc R U . . .
H13B H 0.672588 0.363057 0.772594 0.169 Uiso 1 1 calc R U . . .
O7 O -0.0010(18) 0.3553(6) 0.8683(18) 0.113(3) Uani 0.5 1 d D . P B 1
C25 C -0.0889(15) 0.3475(6) 0.4335(19) 0.179(4) Uani 1 1 d D . . . .
H25A H -0.089817 0.327103 0.476252 0.215 Uiso 1 1 calc R U . . .
H25B H -0.135638 0.339929 0.372520 0.215 Uiso 1 1 calc R U . . .
C31 C -0.0800(15) 0.2405(7) 0.1388(16) 0.186(5) Uani 1 1 d D . . . .
H31A H -0.121154 0.250492 0.078498 0.224 Uiso 1 1 calc R U . . .
H31B H -0.071129 0.213100 0.132010 0.224 Uiso 1 1 calc R U . . .
C49 C 0.789(2) 0.3479(8) 1.054(3) 0.116(6) Uani 0.5 1 d D . P A 1
H49A H 0.815977 0.322033 1.051937 0.139 Uiso 0.5 1 calc R U P A 1
H49B H 0.758054 0.356313 0.990497 0.139 Uiso 0.5 1 calc R U P A 1
C48 C 0.693(3) 0.3444(8) 1.089(3) 0.116(6) Uani 0.5 1 d D . P A 1
H48A H 0.630152 0.331917 1.044204 0.139 Uiso 0.5 1 calc R U P A 1
H48B H 0.712713 0.329721 1.145984 0.139 Uiso 0.5 1 calc R U P A 1
C51 C 0.841(3) 0.4088(8) 1.113(3) 0.116(6) Uani 0.5 1 d D . P A 1
H51A H 0.901733 0.425277 1.146551 0.139 Uiso 0.5 1 calc R U P A 1
H51B H 0.805028 0.420970 1.053530 0.139 Uiso 0.5 1 calc R U P A 1
C16 C 0.5729(13) 0.3955(6) 0.5743(14) 0.141(3) Uani 1 1 d D . . . .
H16A H 0.575031 0.379067 0.523804 0.169 Uiso 1 1 calc R U . . .
H16B H 0.540271 0.419880 0.548581 0.169 Uiso 1 1 calc R U . . .
C14 C 0.7408(16) 0.3643(5) 0.6687(15) 0.141(3) Uani 1 1 d D . . . .
H14A H 0.817456 0.367503 0.707412 0.169 Uiso 1 1 calc R U . . .
H14B H 0.739509 0.348382 0.616418 0.169 Uiso 1 1 calc R U . . .
C52 C 0.761(3) 0.4069(9) 1.163(3) 0.116(6) Uani 0.5 1 d D . P A 1
H52A H 0.736840 0.432465 1.172921 0.139 Uiso 0.5 1 calc R U P A 1
H52B H 0.793626 0.394525 1.221904 0.139 Uiso 0.5 1 calc R U P A 1
C23 C 0.0944(18) 0.3659(7) 0.5273(18) 0.179(4) Uani 1 1 d D . . . .
H23 H 0.096164 0.345774 0.572349 0.215 Uiso 1 1 calc R U . . .
C18 C 0.400(2) 0.5026(8) 0.6637(13) 0.193(5) Uani 1 1 d D . . . .
H18A H 0.465884 0.495182 0.713342 0.232 Uiso 1 1 calc R U . . .
H18B H 0.392724 0.530375 0.663341 0.232 Uiso 1 1 calc R U . . .
C24 C 0.0261(15) 0.3542(7) 0.4333(18) 0.179(4) Uani 1 1 d D . . . .
H24A H 0.026846 0.374279 0.389509 0.215 Uiso 1 1 calc R U . . .
H24B H 0.055924 0.330966 0.415475 0.215 Uiso 1 1 calc R U . . .
C34 C 0.0275(16) 0.2494(7) 0.3217(17) 0.186(5) Uani 1 1 d D . . . .
H34A H 0.012209 0.276592 0.323989 0.224 Uiso 1 1 calc R U . . .
H34B H 0.067949 0.240692 0.383445 0.224 Uiso 1 1 calc R U . . .
C26 C -0.1316(18) 0.3834(7) 0.4613(17) 0.179(4) Uani 1 1 d D . . . .
H26A H -0.126144 0.404408 0.421297 0.215 Uiso 1 1 calc R U . . .
H26B H -0.208890 0.380423 0.457651 0.215 Uiso 1 1 calc R U . . .
C22 C 0.202(2) 0.4994(8) 0.6058(11) 0.193(5) Uani 1 1 d D . . . .
H22A H 0.196302 0.526649 0.616758 0.232 Uiso 1 1 calc R U . . .
H22B H 0.136492 0.486758 0.611014 0.232 Uiso 1 1 calc R U . . .
C50 C 0.888(3) 0.3719(7) 1.096(3) 0.116(6) Uani 0.5 1 d D . P A 1
H50A H 0.935174 0.360762 1.152647 0.139 Uiso 0.5 1 calc R U P A 1
H50B H 0.930702 0.375132 1.053728 0.139 Uiso 0.5 1 calc R U P A 1
C33 C -0.0792(16) 0.2273(7) 0.2839(15) 0.186(5) Uani 1 1 d D . . . .
H33A H -0.063207 0.201127 0.270580 0.224 Uiso 1 1 calc R U . . .
H33B H -0.118161 0.226607 0.328993 0.224 Uiso 1 1 calc R U . . .
C28 C 0.0493(15) 0.4019(6) 0.5504(19) 0.179(4) Uani 1 1 d D . . . .
H28A H 0.042404 0.421015 0.502964 0.215 Uiso 1 1 calc R U . . .
H28B H 0.096897 0.411904 0.608727 0.215 Uiso 1 1 calc R U . . .
C15 C 0.6888(12) 0.4021(5) 0.6375(14) 0.141(3) Uani 1 1 d D . . . .
H15A H 0.731745 0.415905 0.605355 0.169 Uiso 1 1 calc R U . . .
H15B H 0.687097 0.417260 0.690027 0.169 Uiso 1 1 calc R U . . .
C20 C 0.314(2) 0.5107(8) 0.5064(14) 0.193(5) Uani 1 1 d D . . . .
H20A H 0.314801 0.509787 0.443367 0.232 Uiso 1 1 calc R U . . .
H20B H 0.320961 0.537257 0.526714 0.232 Uiso 1 1 calc R U . . .
C27 C -0.0626(15) 0.3913(7) 0.5565(17) 0.179(4) Uani 1 1 d D . . . .
H27A H -0.057472 0.368704 0.594779 0.215 Uiso 1 1 calc R U . . .
H27B H -0.093558 0.412242 0.582247 0.215 Uiso 1 1 calc R U . . .
C21 C 0.210(2) 0.4935(8) 0.5136(12) 0.193(5) Uani 1 1 d D . . . .
H21A H 0.145966 0.505278 0.468445 0.232 Uiso 1 1 calc R U . . .
H21B H 0.208393 0.466252 0.500521 0.232 Uiso 1 1 calc R U . . .
C47A C 0.622(3) 0.3860(8) 1.117(3) 0.107(5) Uani 0.5 1 d D . P A 2
H47A H 0.596371 0.396628 1.054142 0.129 Uiso 0.5 1 calc R U P A 2
C52A C 0.720(2) 0.4063(10) 1.182(3) 0.107(5) Uani 0.5 1 d D . P A 2
H52C H 0.704486 0.433631 1.180147 0.129 Uiso 0.5 1 calc R U P A 2
H52D H 0.729311 0.397483 1.244352 0.129 Uiso 0.5 1 calc R U P A 2
C49A C 0.751(2) 0.3388(9) 1.089(2) 0.107(5) Uani 0.5 1 d D . P A 2
H49C H 0.734031 0.349059 1.026991 0.129 Uiso 0.5 1 calc R U P A 2
H49D H 0.766270 0.311585 1.086382 0.129 Uiso 0.5 1 calc R U P A 2
C48A C 0.653(3) 0.3443(8) 1.122(3) 0.107(5) Uani 0.5 1 d D . P A 2
H48C H 0.671636 0.335492 1.185259 0.129 Uiso 0.5 1 calc R U P A 2
H48D H 0.590964 0.329253 1.084524 0.129 Uiso 0.5 1 calc R U P A 2
C50A C 0.854(2) 0.3585(7) 1.151(2) 0.107(5) Uani 0.5 1 d D . P A 2
H50C H 0.878712 0.346028 1.210527 0.129 Uiso 0.5 1 calc R U P A 2
H50D H 0.913914 0.356912 1.124090 0.129 Uiso 0.5 1 calc R U P A 2
C51A C 0.827(3) 0.4000(7) 1.162(3) 0.107(5) Uani 0.5 1 d D . P A 2
H51C H 0.887134 0.411195 1.211028 0.129 Uiso 0.5 1 calc R U P A 2
H51D H 0.822630 0.413586 1.105449 0.129 Uiso 0.5 1 calc R U P A 2
O11A O 0.5414(18) 0.3873(5) 1.1639(10) 0.075(3) Uani 0.5 1 d D . P A 2
P2 P 0.4178(11) 0.3878(4) 1.0995(8) 0.075(3) Uani 0.5 1 d D . P A 2
O5A O 0.111(3) 0.3536(10) 0.759(3) 0.113(3) Uani 0.5 1 d . . P B 2
N3A N 0.067(3) 0.3640(12) 0.825(3) 0.113(3) Uani 0.5 1 d . . P B 2
O7A O -0.0344(19) 0.3711(6) 0.789(2) 0.113(3) Uani 0.5 1 d . . P B 2
O6A O 0.137(2) 0.3778(7) 0.898(2) 0.113(3) Uani 0.5 1 d . . P B 2
O12A O 0.3518(12) 0.3900(4) 1.1654(9) 0.066(4) Uiso 0.5 1 d D . P A 2
O12 O 0.4241(14) 0.3834(5) 1.1823(10) 0.077(4) Uiso 0.5 1 d D . P A 1
C53 C 0.0357(19) 0.4788(10) 0.817(2) 0.144(4) Uiso 0.5 1 d D . P C 1
H53 H 0.054509 0.455410 0.854113 0.173 Uiso 0.5 1 calc R U P C 1
C58 C -0.011(2) 0.5073(11) 0.867(3) 0.144(4) Uiso 0.5 1 d D . P C 1
H58A H 0.043886 0.512454 0.925973 0.173 Uiso 0.5 1 calc R U P C 1
H58B H -0.024368 0.531129 0.832003 0.173 Uiso 0.5 1 calc R U P C 1
C56 C -0.200(2) 0.4863(11) 0.792(2) 0.144(4) Uiso 0.5 1 d D . P C 1
H56A H -0.213360 0.508686 0.752787 0.173 Uiso 0.5 1 calc R U P C 1
H56B H -0.269021 0.478659 0.801263 0.173 Uiso 0.5 1 calc R U P C 1
C57 C -0.116(2) 0.4952(12) 0.882(2) 0.144(4) Uiso 0.5 1 d D . P C 1
H57A H -0.102712 0.472652 0.920892 0.173 Uiso 0.5 1 calc R U P C 1
H57B H -0.143247 0.515561 0.911855 0.173 Uiso 0.5 1 calc R U P C 1
C55 C -0.155(2) 0.4544(10) 0.750(3) 0.144(4) Uiso 0.5 1 d D . P C 1
H55A H -0.210489 0.446176 0.692960 0.173 Uiso 0.5 1 calc R U P C 1
H55B H -0.135480 0.432654 0.791363 0.173 Uiso 0.5 1 calc R U P C 1
C54 C -0.055(2) 0.4700(12) 0.731(2) 0.144(4) Uiso 0.5 1 d D . P C 1
H54A H -0.029212 0.451486 0.695645 0.173 Uiso 0.5 1 calc R U P C 1
H54B H -0.075628 0.493271 0.694832 0.173 Uiso 0.5 1 calc R U P C 1
C56A C -0.163(3) 0.4759(11) 0.846(2) 0.144(4) Uiso 0.5 1 d D . P C 2
H56C H -0.162202 0.498058 0.884088 0.173 Uiso 0.5 1 calc R U P C 2
H56D H -0.232614 0.462558 0.836843 0.173 Uiso 0.5 1 calc R U P C 2
C55A C -0.162(2) 0.4899(12) 0.755(2) 0.144(4) Uiso 0.5 1 d D . P C 2
H55C H -0.217803 0.509914 0.733790 0.173 Uiso 0.5 1 calc R U P C 2
H55D H -0.181310 0.469051 0.710887 0.173 Uiso 0.5 1 calc R U P C 2
C54A C -0.052(2) 0.5053(10) 0.761(3) 0.144(4) Uiso 0.5 1 d D . P C 2
H54C H -0.037141 0.528502 0.797803 0.173 Uiso 0.5 1 calc R U P C 2
H54D H -0.049776 0.511560 0.699859 0.173 Uiso 0.5 1 calc R U P C 2
C53A C 0.0338(19) 0.4760(10) 0.804(2) 0.144(4) Uiso 0.5 1 d D . P C 2
H53A H 0.018609 0.452850 0.765336 0.173 Uiso 0.5 1 calc R U P C 2
C58A C 0.037(2) 0.4659(12) 0.898(2) 0.144(4) Uiso 0.5 1 d D . P C 2
H58C H 0.054393 0.488493 0.936727 0.173 Uiso 0.5 1 calc R U P C 2
H58D H 0.094113 0.446840 0.923089 0.173 Uiso 0.5 1 calc R U P C 2
C57A C -0.073(2) 0.4504(10) 0.896(3) 0.144(4) Uiso 0.5 1 d D . P C 2
H57C H -0.083680 0.425215 0.867689 0.173 Uiso 0.5 1 calc R U P C 2
H57D H -0.073958 0.447491 0.959023 0.173 Uiso 0.5 1 calc R U P C 2
C41 C 0.3743(17) 0.3638(7) 1.2386(14) 0.174(8) Uiso 0.5 1 d D . P A 1
H41 H 0.406904 0.338060 1.245051 0.209 Uiso 0.5 1 calc R U P A 1
C36 C 0.554(3) 0.2330(9) 0.428(2) 0.167(7) Uiso 0.5 1 d D . P D 1
H36A H 0.504855 0.221243 0.457229 0.200 Uiso 0.5 1 calc R U P D 1
H36B H 0.608410 0.214069 0.423934 0.200 Uiso 0.5 1 calc R U P D 1
C35 C 0.4882(17) 0.2468(9) 0.333(2) 0.167(7) Uiso 0.5 1 d D . P D 1
H35 H 0.466655 0.225284 0.289541 0.200 Uiso 0.5 1 calc R U P D 1
C40 C 0.557(2) 0.2758(13) 0.301(2) 0.167(7) Uiso 0.5 1 d D . P D 1
H40A H 0.530404 0.301348 0.307951 0.200 Uiso 0.5 1 calc R U P D 1
H40B H 0.544658 0.271804 0.235566 0.200 Uiso 0.5 1 calc R U P D 1
C19 C 0.404(2) 0.4872(8) 0.5669(13) 0.193(5) Uani 1 1 d . . . . .
H19A H 0.475279 0.492569 0.557992 0.232 Uiso 1 1 calc R U . . .
H19B H 0.388373 0.459954 0.559094 0.232 Uiso 1 1 calc R U . . .
C44 C 0.217(2) 0.4028(10) 1.312(3) 0.174(8) Uiso 0.5 1 d D . P A 1
H44A H 0.190338 0.405874 1.363869 0.209 Uiso 0.5 1 calc R U P A 1
H44B H 0.173188 0.419211 1.262205 0.209 Uiso 0.5 1 calc R U P A 1
C46 C 0.405(2) 0.3788(11) 1.3350(13) 0.174(8) Uiso 0.5 1 d D . P A 1
H46A H 0.483595 0.384878 1.357146 0.209 Uiso 0.5 1 calc R U P A 1
H46B H 0.390662 0.359191 1.374847 0.209 Uiso 0.5 1 calc R U P A 1
C43 C 0.205(2) 0.3615(10) 1.280(2) 0.174(8) Uiso 0.5 1 d D . P A 1
H43A H 0.127611 0.354073 1.260603 0.209 Uiso 0.5 1 calc R U P A 1
H43B H 0.245474 0.344916 1.331090 0.209 Uiso 0.5 1 calc R U P A 1
C45 C 0.338(3) 0.4141(9) 1.338(3) 0.174(8) Uiso 0.5 1 d D . P A 1
H45A H 0.349047 0.433332 1.296217 0.209 Uiso 0.5 1 calc R U P A 1
H45B H 0.362636 0.424835 1.400112 0.209 Uiso 0.5 1 calc R U P A 1
C39 C 0.682(2) 0.2741(13) 0.351(2) 0.167(7) Uiso 0.5 1 d D . P D 1
H39A H 0.710210 0.248196 0.365627 0.200 Uiso 0.5 1 calc R U P D 1
H39B H 0.725977 0.288613 0.321836 0.200 Uiso 0.5 1 calc R U P D 1
C42 C 0.2521(19) 0.3572(11) 1.2016(19) 0.174(8) Uiso 0.5 1 d D . P A 1
H42A H 0.237021 0.331612 1.175415 0.209 Uiso 0.5 1 calc R U P A 1
H42B H 0.217929 0.375718 1.153630 0.209 Uiso 0.5 1 calc R U P A 1
C38 C 0.662(4) 0.2946(9) 0.432(3) 0.167(7) Uiso 0.5 1 d D . P D 1
H38A H 0.612692 0.316199 0.409836 0.200 Uiso 0.5 1 calc R U P D 1
H38B H 0.732397 0.304327 0.472747 0.200 Uiso 0.5 1 calc R U P D 1
C37 C 0.612(3) 0.2669(12) 0.4831(19) 0.167(7) Uiso 0.5 1 d D . P D 1
H37A H 0.670295 0.257555 0.536718 0.200 Uiso 0.5 1 calc R U P D 1
H37B H 0.558824 0.280740 0.505002 0.200 Uiso 0.5 1 calc R U P D 1
C35A C 0.499(2) 0.2652(10) 0.413(2) 0.191(9) Uiso 0.5 1 d D . P D 2
H35A H 0.490659 0.261733 0.473749 0.230 Uiso 0.5 1 calc R U P D 2
C40A C 0.555(3) 0.2309(10) 0.387(3) 0.191(9) Uiso 0.5 1 d D . P D 2
H40C H 0.552628 0.210030 0.428511 0.230 Uiso 0.5 1 calc R U P D 2
H40D H 0.510512 0.222946 0.325499 0.230 Uiso 0.5 1 calc R U P D 2
C39A C 0.673(3) 0.2358(12) 0.388(3) 0.191(9) Uiso 0.5 1 d D . P D 2
H39C H 0.708055 0.212247 0.378750 0.230 Uiso 0.5 1 calc R U P D 2
H39D H 0.719211 0.249856 0.441353 0.230 Uiso 0.5 1 calc R U P D 2
C38A C 0.625(5) 0.2601(12) 0.302(3) 0.191(9) Uiso 0.5 1 d D . P D 2
H38C H 0.555807 0.249173 0.263787 0.230 Uiso 0.5 1 calc R U P D 2
H38D H 0.677150 0.260656 0.267546 0.230 Uiso 0.5 1 calc R U P D 2
C37A C 0.606(4) 0.3005(10) 0.332(3) 0.191(9) Uiso 0.5 1 d D . P D 2
H37C H 0.677207 0.313828 0.351876 0.230 Uiso 0.5 1 calc R U P D 2
H37D H 0.558687 0.314089 0.278472 0.230 Uiso 0.5 1 calc R U P D 2
C36A C 0.555(4) 0.3030(10) 0.408(3) 0.191(9) Uiso 0.5 1 d D . P D 2
H36C H 0.500449 0.323547 0.394724 0.230 Uiso 0.5 1 calc R U P D 2
H36D H 0.611689 0.308379 0.465721 0.230 Uiso 0.5 1 calc R U P D 2
C41A C 0.2365(15) 0.3944(9) 1.139(2) 0.235(12) Uiso 0.5 1 d D . P A 2
H41A H 0.208744 0.390522 1.071936 0.282 Uiso 0.5 1 calc R U P A 2
C45A C 0.141(3) 0.3891(12) 1.248(3) 0.235(12) Uiso 0.5 1 d D . P A 2
H45C H 0.107989 0.372649 1.283238 0.282 Uiso 0.5 1 calc R U P A 2
H45D H 0.086843 0.408085 1.216139 0.282 Uiso 0.5 1 calc R U P A 2
C46A C 0.177(3) 0.3655(9) 1.180(3) 0.235(12) Uiso 0.5 1 d D . P A 2
H46C H 0.113289 0.354684 1.133225 0.282 Uiso 0.5 1 calc R U P A 2
H46D H 0.226609 0.344929 1.210450 0.282 Uiso 0.5 1 calc R U P A 2
C44A C 0.243(5) 0.4088(14) 1.312(2) 0.235(12) Uiso 0.5 1 d D . P A 2
H44C H 0.301166 0.390178 1.340026 0.282 Uiso 0.5 1 calc R U P A 2
H44D H 0.224835 0.422214 1.360973 0.282 Uiso 0.5 1 calc R U P A 2
C43A C 0.283(4) 0.4372(16) 1.253(3) 0.235(12) Uiso 0.5 1 d D . P A 2
H43C H 0.283372 0.463102 1.276920 0.282 Uiso 0.5 1 calc R U P A 2
H43D H 0.357379 0.430780 1.253942 0.282 Uiso 0.5 1 calc R U P A 2
C42A C 0.201(3) 0.4342(9) 1.156(3) 0.235(12) Uiso 0.5 1 d D . P A 2
H42C H 0.124282 0.435311 1.154846 0.282 Uiso 0.5 1 calc R U P A 2
H42D H 0.214876 0.453215 1.114938 0.282 Uiso 0.5 1 calc R U P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Pb1 O3 2.573(6) . ?
Pb1 O4 2.626(7) 4_566 ?
Pb1 N1 2.826(8) . ?
Pb1 O1 2.690(8) . ?
Pb1 O9 2.763(9) . ?
Pb1 O2 2.549(8) . ?
Pb1 O8 2.783(11) . ?
Pb1 O5 2.73(4) . ?
Pb1 O6 2.54(3) . ?
Pb1 O5A 2.61(4) . ?
Pb1 O6A 2.61(3) . ?
P4 O4 1.458(7) . ?
P4 O17 1.557(8) . ?
P4 O18 1.567(8) . ?
P4 C10 1.785(10) . ?
P3 O3 1.460(7) . ?
P3 O16 1.584(9) . ?
P3 O15 1.545(9) . ?
P3 C6 1.800(11) . ?
P1 O2 1.466(8) . ?
P1 O14 1.545(10) . ?
P1 O13 1.543(11) . ?
P1 C5 1.798(14) . ?
P2A O1 1.492(19) . ?
P2A O11 1.54(3) . ?
P2A C1 1.87(2) . ?
P2A O12 1.549(14) . ?
O16 C11 1.43(2) . ?
N2 C10 1.364(13) . ?
N2 C6 1.329(12) . ?
O15 C23 1.46(2) . ?
N1 C1 1.342(16) . ?
N1 C5 1.326(16) . ?
O17 C29 1.47(2) . ?
O18 C35 1.464(17) . ?
O18 C35A 1.48(2) . ?
O1 P2 1.513(16) . ?
O9 N4 1.271(15) . ?
O8 N4 1.245(13) . ?
O14 C17 1.48(2) . ?
C10 C9 1.375(14) . ?
C4 H4 0.9500 . ?
C4 C5 1.397(15) . ?
C4 C3 1.340(18) . ?
O5 N3 1.27(2) . ?
N4 O10 1.222(15) . ?
N3 O6 1.26(2) . ?
N3 O7 1.25(2) . ?
O11 C47 1.402(19) . ?
C6 C7 1.400(14) . ?
C9 H9 0.9500 . ?
C9 C8 1.371(13) . ?
C1 C2 1.407(15) . ?
C1 P2 1.773(18) . ?
O13 C53 1.478(16) . ?
O13 C53A 1.46(2) . ?
C2 H2 0.9500 . ?
C2 C3 1.315(18) . ?
C7 H7 0.9500 . ?
C7 C8 1.389(14) . ?
C29 H29 1.0000 . ?
C29 C30 1.508(16) . ?
C29 C34 1.502(16) . ?
C3 H3 0.9500 . ?
C11 H11 1.0000 . ?
C11 C12 1.512(12) . ?
C11 C16 1.533(15) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C12 C13 1.526(14) . ?
C8 H8 0.9500 . ?
C47 H47 1.0000 . ?
C47 C48 1.50(2) . ?
C47 C52 1.51(2) . ?
C17 H17 1.0000 . ?
C17 C18 1.499(18) . ?
C17 C22 1.471(18) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.515(16) . ?
C32 H32A 0.9900 . ?
C32 H32B 0.9900 . ?
C32 C31 1.506(16) . ?
C32 C33 1.494(16) . ?
C13 H13A 0.9900 . ?
C13 H13B 0.9900 . ?
C13 C14 1.527(15) . ?
C25 H25A 0.9900 . ?
C25 H25B 0.9900 . ?
C25 C24 1.508(16) . ?
C25 C26 1.508(17) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C49 H49A 0.9900 . ?
C49 H49B 0.9900 . ?
C49 C48 1.52(2) . ?
C49 C50 1.51(2) . ?
C48 H48A 0.9900 . ?
C48 H48B 0.9900 . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C51 C52 1.49(2) . ?
C51 C50 1.50(2) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C16 C15 1.529(14) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.511(15) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C23 H23 1.0000 . ?
C23 C24 1.512(17) . ?
C23 C28 1.496(16) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.63(3) . ?
C24 H24A 0.9900 . ?
C24 H24B 0.9900 . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C33 1.533(16) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.498(17) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C21 1.490(18) . ?
C50 H50A 0.9900 . ?
C50 H50B 0.9900 . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C28 H28A 0.9900 . ?
C28 H28B 0.9900 . ?
C28 C27 1.530(17) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C20 H20A 0.9900 . ?
C20 H20B 0.9900 . ?
C20 C21 1.518(18) . ?
C20 C19 1.50(3) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C21 H21A 0.9900 . ?
C21 H21B 0.9900 . ?
C47A H47A 1.0000 . ?
C47A C52A 1.54(2) . ?
C47A C48A 1.53(2) . ?
C47A O11A 1.457(18) . ?
C52A H52C 0.9900 . ?
C52A H52D 0.9900 . ?
C52A C51A 1.53(2) . ?
C49A H49C 0.9900 . ?
C49A H49D 0.9900 . ?
C49A C48A 1.53(2) . ?
C49A C50A 1.54(2) . ?
C48A H48C 0.9900 . ?
C48A H48D 0.9900 . ?
C50A H50C 0.9900 . ?
C50A H50D 0.9900 . ?
C50A C51A 1.54(2) . ?
C51A H51C 0.9900 . ?
C51A H51D 0.9900 . ?
O11A P2 1.60(2) . ?
P2 O12A 1.536(9) . ?
O5A N3A 1.38(4) . ?
N3A O7A 1.28(4) . ?
N3A O6A 1.30(4) . ?
O12A C41A 1.424(10) . ?
O12 C41 1.427(5) . ?
C53 H53 1.0000 . ?
C53 C58 1.514(17) . ?
C53 C54 1.507(17) . ?
C58 H58A 0.9900 . ?
C58 H58B 0.9900 . ?
C58 C57 1.514(17) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C56 C57 1.500(17) . ?
C56 C55 1.515(18) . ?
C57 H57A 0.9900 . ?
C57 H57B 0.9900 . ?
C55 H55A 0.9900 . ?
C55 H55B 0.9900 . ?
C55 C54 1.520(17) . ?
C54 H54A 0.9900 . ?
C54 H54B 0.9900 . ?
C56A H56C 0.9900 . ?
C56A H56D 0.9900 . ?
C56A C55A 1.503(17) . ?
C56A C57A 1.491(17) . ?
C55A H55C 0.9900 . ?
C55A H55D 0.9900 . ?
C55A C54A 1.506(17) . ?
C54A H54C 0.9900 . ?
C54A H54D 0.9900 . ?
C54A C53A 1.510(17) . ?
C53A H53A 1.0000 . ?
C53A C58A 1.505(17) . ?
C58A H58C 0.9900 . ?
C58A H58D 0.9900 . ?
C58A C57A 1.514(17) . ?
C57A H57C 0.9900 . ?
C57A H57D 0.9900 . ?
C41 H41 1.0000 . ?
C41 C46 1.527(10) . ?
C41 C42 1.520(9) . ?
C36 H36A 0.9900 . ?
C36 H36B 0.9900 . ?
C36 C35 1.541(10) . ?
C36 C37 1.530(12) . ?
C35 H35 1.0000 . ?
C35 C40 1.544(10) . ?
C40 H40A 0.9900 . ?
C40 H40B 0.9900 . ?
C40 C39 1.557(12) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C44 C43 1.540(10) . ?
C44 C45 1.544(10) . ?
C46 H46A 0.9900 . ?
C46 H46B 0.9900 . ?
C46 C45 1.532(10) . ?
C43 H43A 0.9900 . ?
C43 H43B 0.9900 . ?
C43 C42 1.545(10) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C39 H39A 0.9900 . ?
C39 H39B 0.9900 . ?
C39 C38 1.541(12) . ?
C42 H42A 0.9900 . ?
C42 H42B 0.9900 . ?
C38 H38A 0.9900 . ?
C38 H38B 0.9900 . ?
C38 C37 1.541(12) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C35A H35A 1.0000 . ?
C35A C40A 1.533(12) . ?
C35A C36A 1.537(12) . ?
C40A H40C 0.9900 . ?
C40A H40D 0.9900 . ?
C40A C39A 1.530(12) . ?
C39A H39C 0.9900 . ?
C39A H39D 0.9900 . ?
C39A C38A 1.549(12) . ?
C38A H38C 0.9900 . ?
C38A H38D 0.9900 . ?
C38A C37A 1.554(12) . ?
C37A H37C 0.9900 . ?
C37A H37D 0.9900 . ?
C37A C36A 1.534(12) . ?
C36A H36C 0.9900 . ?
C36A H36D 0.9900 . ?
C41A H41A 1.0000 . ?
C41A C46A 1.541(10) . ?
C41A C42A 1.539(10) . ?
C45A H45C 0.9900 . ?
C45A H45D 0.9900 . ?
C45A C46A 1.539(10) . ?
C45A C44A 1.548(10) . ?
C46A H46C 0.9900 . ?
C46A H46D 0.9900 . ?
C44A H44C 0.9900 . ?
C44A H44D 0.9900 . ?
C44A C43A 1.556(10) . ?
C43A H43C 0.9900 . ?
C43A H43D 0.9900 . ?
C43A C42A 1.552(10) . ?
C42A H42C 0.9900 . ?
C42A H42D 0.9900 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O3 Pb1 O4 83.2(2) . 4_566 ?
O3 Pb1 N1 133.5(3) . . ?
O3 Pb1 O1 149.7(3) . . ?
O3 Pb1 O9 76.2(3) . . ?
O3 Pb1 O8 80.1(3) . . ?
O3 Pb1 O5 83.8(7) . . ?
O3 Pb1 O5A 74.4(7) . . ?
O3 Pb1 O6A 124.2(8) . . ?
O4 Pb1 N1 142.3(2) 4_566 . ?
O4 Pb1 O1 78.8(2) 4_566 . ?
O4 Pb1 O9 131.9(3) 4_566 . ?
O4 Pb1 O8 88.8(3) 4_566 . ?
O4 Pb1 O5 75.5(8) 4_566 . ?
O1 Pb1 N1 64.5(3) . . ?
O1 Pb1 O9 98.3(3) . . ?
O1 Pb1 O8 75.4(3) . . ?
O1 Pb1 O5 114.4(8) . . ?
O9 Pb1 N1 65.1(3) . . ?
O9 Pb1 O8 45.5(3) . . ?
O2 Pb1 O3 79.6(2) . . ?
O2 Pb1 O4 144.6(2) . 4_566 ?
O2 Pb1 N1 65.5(3) . . ?
O2 Pb1 O1 127.8(2) . . ?
O2 Pb1 O9 72.9(3) . . ?
O2 Pb1 O8 118.1(3) . . ?
O2 Pb1 O5 72.0(8) . . ?
O2 Pb1 O5A 71.1(9) . . ?
O2 Pb1 O6A 72.8(6) . . ?
O8 Pb1 N1 89.8(3) . . ?
O5 Pb1 N1 111.5(7) . . ?
O5 Pb1 O9 142.1(9) . . ?
O5 Pb1 O8 158.7(7) . . ?
O6 Pb1 O3 134.2(7) . . ?
O6 Pb1 O4 83.1(6) . 4_566 ?
O6 Pb1 N1 75.6(7) . . ?
O6 Pb1 O1 67.4(7) . . ?
O6 Pb1 O9 140.4(7) . . ?
O6 Pb1 O2 87.0(6) . . ?
O6 Pb1 O8 142.8(7) . . ?
O6 Pb1 O5 50.5(10) . . ?
O5A Pb1 O4 74.5(8) . 4_566 ?
O5A Pb1 N1 118.1(7) . . ?
O5A Pb1 O1 122.7(8) . . ?
O5A Pb1 O9 136.7(9) . . ?
O5A Pb1 O8 150.8(6) . . ?
O6A Pb1 O4 92.3(6) . 4_566 ?
O6A Pb1 N1 74.7(7) . . ?
O6A Pb1 O1 80.8(8) . . ?
O6A Pb1 O9 135.1(6) . . ?
O6A Pb1 O8 155.6(8) . . ?
O6A Pb1 O5A 51.2(10) . . ?
O4 P4 O17 115.9(4) . . ?
O4 P4 O18 115.6(5) . . ?
O4 P4 C10 110.5(4) . . ?
O17 P4 O18 99.6(5) . . ?
O17 P4 C10 107.4(5) . . ?
O18 P4 C10 106.9(5) . . ?
O3 P3 O16 116.0(5) . . ?
O3 P3 O15 116.4(5) . . ?
O3 P3 C6 110.1(4) . . ?
O16 P3 C6 106.5(5) . . ?
O15 P3 O16 98.7(5) . . ?
O15 P3 C6 108.1(5) . . ?
O2 P1 O14 116.2(5) . . ?
O2 P1 O13 114.4(6) . . ?
O2 P1 C5 112.5(5) . . ?
O14 P1 C5 103.4(6) . . ?
O13 P1 O14 102.2(6) . . ?
O13 P1 C5 107.0(6) . . ?
O1 P2A O11 120.8(12) . . ?
O1 P2A C1 106.7(12) . . ?
O1 P2A O12 110.9(12) . . ?
O11 P2A C1 117.4(12) . . ?
O11 P2A O12 96.6(14) . . ?
O12 P2A C1 102.4(11) . . ?
P3 O3 Pb1 175.7(5) . . ?
P4 O4 Pb1 176.6(4) . 4_565 ?
C11 O16 P3 120.3(9) . . ?
C6 N2 C10 117.1(8) . . ?
C23 O15 P3 117.7(13) . . ?
C1 N1 Pb1 121.2(8) . . ?
C5 N1 Pb1 120.0(7) . . ?
C5 N1 C1 118.3(10) . . ?
C29 O17 P4 119.6(10) . . ?
C35 O18 P4 120.9(14) . . ?
C35A O18 P4 116.5(14) . . ?
P2A O1 Pb1 125.0(8) . . ?
P2 O1 Pb1 123.5(7) . . ?
N4 O9 Pb1 98.5(8) . . ?
P1 O2 Pb1 124.8(5) . . ?
N4 O8 Pb1 98.2(9) . . ?
C17 O14 P1 117.7(12) . . ?
N2 C10 P4 116.1(7) . . ?
N2 C10 C9 123.8(9) . . ?
C9 C10 P4 120.1(8) . . ?
C5 C4 H4 119.7 . . ?
C3 C4 H4 119.7 . . ?
C3 C4 C5 120.6(13) . . ?
N3 O5 Pb1 86(2) . . ?
O8 N4 O9 116.9(13) . . ?
O10 N4 O9 119.9(13) . . ?
O10 N4 O8 123.2(15) . . ?
O6 N3 O5 126(3) . . ?
O7 N3 O5 115(3) . . ?
O7 N3 O6 118(3) . . ?
C47 O11 P2A 127(2) . . ?
N2 C6 P3 117.9(7) . . ?
N2 C6 C7 123.2(9) . . ?
C7 C6 P3 118.9(7) . . ?
C10 C9 H9 121.1 . . ?
C8 C9 C10 117.9(10) . . ?
C8 C9 H9 121.1 . . ?
N1 C1 P2A 117.5(9) . . ?
N1 C1 C2 121.4(12) . . ?
N1 C1 P2 115.7(9) . . ?
C2 C1 P2A 120.7(12) . . ?
C2 C1 P2 121.7(11) . . ?
C53 O13 P1 123.6(16) . . ?
C53A O13 P1 120.9(15) . . ?
N1 C5 P1 114.6(8) . . ?
N1 C5 C4 120.5(12) . . ?
C4 C5 P1 124.9(11) . . ?
N3 O6 Pb1 96(2) . . ?
C1 C2 H2 120.3 . . ?
C3 C2 C1 119.4(13) . . ?
C3 C2 H2 120.3 . . ?
C6 C7 H7 121.2 . . ?
C8 C7 C6 117.6(9) . . ?
C8 C7 H7 121.2 . . ?
O17 C29 H29 110.3 . . ?
O17 C29 C30 106.2(18) . . ?
O17 C29 C34 110.7(19) . . ?
C30 C29 H29 110.3 . . ?
C34 C29 H29 110.3 . . ?
C34 C29 C30 109(2) . . ?
C4 C3 H3 120.1 . . ?
C2 C3 C4 119.8(11) . . ?
C2 C3 H3 120.1 . . ?
O16 C11 H11 111.0 . . ?
O16 C11 C12 110.9(14) . . ?
O16 C11 C16 107.3(15) . . ?
C12 C11 H11 111.0 . . ?
C12 C11 C16 105.5(16) . . ?
C16 C11 H11 111.0 . . ?
C11 C12 H12A 109.4 . . ?
C11 C12 H12B 109.4 . . ?
C11 C12 C13 111.0(16) . . ?
H12A C12 H12B 108.0 . . ?
C13 C12 H12A 109.4 . . ?
C13 C12 H12B 109.4 . . ?
C9 C8 C7 120.4(10) . . ?
C9 C8 H8 119.8 . . ?
C7 C8 H8 119.8 . . ?
O11 C47 H47 108.4 . . ?
O11 C47 C48 106(2) . . ?
O11 C47 C52 111(3) . . ?
C48 C47 H47 108.4 . . ?
C48 C47 C52 114(3) . . ?
C52 C47 H47 108.4 . . ?
O14 C17 H17 110.6 . . ?
O14 C17 C18 103.9(17) . . ?
C18 C17 H17 110.6 . . ?
C22 C17 O14 111.2(19) . . ?
C22 C17 H17 110.6 . . ?
C22 C17 C18 110(2) . . ?
C29 C30 H30A 110.4 . . ?
C29 C30 H30B 110.4 . . ?
C29 C30 C31 106.6(19) . . ?
H30A C30 H30B 108.6 . . ?
C31 C30 H30A 110.4 . . ?
C31 C30 H30B 110.4 . . ?
H32A C32 H32B 109.4 . . ?
C31 C32 H32A 111.6 . . ?
C31 C32 H32B 111.6 . . ?
C33 C32 H32A 111.6 . . ?
C33 C32 H32B 111.6 . . ?
C33 C32 C31 101(2) . . ?
C12 C13 H13A 109.8 . . ?
C12 C13 H13B 109.8 . . ?
C12 C13 C14 109.3(16) . . ?
H13A C13 H13B 108.3 . . ?
C14 C13 H13A 109.8 . . ?
C14 C13 H13B 109.8 . . ?
H25A C25 H25B 108.3 . . ?
C24 C25 H25A 110.0 . . ?
C24 C25 H25B 110.0 . . ?
C24 C25 C26 108.6(19) . . ?
C26 C25 H25A 110.0 . . ?
C26 C25 H25B 110.0 . . ?
C30 C31 H31A 107.9 . . ?
C30 C31 H31B 107.9 . . ?
C32 C31 C30 117(2) . . ?
C32 C31 H31A 107.9 . . ?
C32 C31 H31B 107.9 . . ?
H31A C31 H31B 107.2 . . ?
H49A C49 H49B 106.3 . . ?
C48 C49 H49A 106.0 . . ?
C48 C49 H49B 106.0 . . ?
C50 C49 H49A 106.0 . . ?
C50 C49 H49B 106.0 . . ?
C50 C49 C48 125(3) . . ?
C47 C48 C49 104(2) . . ?
C47 C48 H48A 110.9 . . ?
C47 C48 H48B 110.9 . . ?
C49 C48 H48A 110.9 . . ?
C49 C48 H48B 110.9 . . ?
H48A C48 H48B 108.9 . . ?
H51A C51 H51B 107.4 . . ?
C52 C51 H51A 108.2 . . ?
C52 C51 H51B 108.2 . . ?
C52 C51 C50 116(3) . . ?
C50 C51 H51A 108.2 . . ?
C50 C51 H51B 108.2 . . ?
C11 C16 H16A 109.5 . . ?
C11 C16 H16B 109.5 . . ?
H16A C16 H16B 108.1 . . ?
C15 C16 C11 110.8(16) . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C13 C14 H14A 110.6 . . ?
C13 C14 H14B 110.6 . . ?
H14A C14 H14B 108.7 . . ?
C15 C14 C13 105.9(16) . . ?
C15 C14 H14A 110.6 . . ?
C15 C14 H14B 110.6 . . ?
C47 C52 H52A 110.4 . . ?
C47 C52 H52B 110.4 . . ?
C51 C52 C47 107(3) . . ?
C51 C52 H52A 110.4 . . ?
C51 C52 H52B 110.4 . . ?
H52A C52 H52B 108.6 . . ?
O15 C23 H23 111.3 . . ?
O15 C23 C24 105.8(18) . . ?
O15 C23 C28 108.4(17) . . ?
C24 C23 H23 111.3 . . ?
C28 C23 H23 111.3 . . ?
C28 C23 C24 108(2) . . ?
C17 C18 H18A 111.1 . . ?
C17 C18 H18B 111.1 . . ?
C17 C18 C19 103(2) . . ?
H18A C18 H18B 109.1 . . ?
C19 C18 H18A 111.1 . . ?
C19 C18 H18B 111.1 . . ?
C25 C24 C23 108(2) . . ?
C25 C24 H24A 110.0 . . ?
C25 C24 H24B 110.0 . . ?
C23 C24 H24A 110.0 . . ?
C23 C24 H24B 110.0 . . ?
H24A C24 H24B 108.4 . . ?
C29 C34 H34A 110.4 . . ?
C29 C34 H34B 110.4 . . ?
C29 C34 C33 107(2) . . ?
H34A C34 H34B 108.6 . . ?
C33 C34 H34A 110.4 . . ?
C33 C34 H34B 110.4 . . ?
C25 C26 H26A 110.4 . . ?
C25 C26 H26B 110.4 . . ?
H26A C26 H26B 108.6 . . ?
C27 C26 C25 107(2) . . ?
C27 C26 H26A 110.4 . . ?
C27 C26 H26B 110.4 . . ?
C17 C22 H22A 109.8 . . ?
C17 C22 H22B 109.8 . . ?
C17 C22 C21 110(2) . . ?
H22A C22 H22B 108.2 . . ?
C21 C22 H22A 109.8 . . ?
C21 C22 H22B 109.8 . . ?
C49 C50 H50A 111.1 . . ?
C49 C50 H50B 111.1 . . ?
C51 C50 C49 103(2) . . ?
C51 C50 H50A 111.1 . . ?
C51 C50 H50B 111.1 . . ?
H50A C50 H50B 109.0 . . ?
C32 C33 C34 109.2(19) . . ?
C32 C33 H33A 109.8 . . ?
C32 C33 H33B 109.8 . . ?
C34 C33 H33A 109.8 . . ?
C34 C33 H33B 109.8 . . ?
H33A C33 H33B 108.3 . . ?
C23 C28 H28A 110.8 . . ?
C23 C28 H28B 110.8 . . ?
C23 C28 C27 104.8(19) . . ?
H28A C28 H28B 108.9 . . ?
C27 C28 H28A 110.8 . . ?
C27 C28 H28B 110.8 . . ?
C16 C15 H15A 110.0 . . ?
C16 C15 H15B 110.0 . . ?
C14 C15 C16 108.6(16) . . ?
C14 C15 H15A 110.0 . . ?
C14 C15 H15B 110.0 . . ?
H15A C15 H15B 108.4 . . ?
H20A C20 H20B 108.8 . . ?
C21 C20 H20A 110.7 . . ?
C21 C20 H20B 110.7 . . ?
C19 C20 H20A 110.7 . . ?
C19 C20 H20B 110.7 . . ?
C19 C20 C21 105(2) . . ?
C26 C27 C28 105(2) . . ?
C26 C27 H27A 110.7 . . ?
C26 C27 H27B 110.7 . . ?
C28 C27 H27A 110.7 . . ?
C28 C27 H27B 110.7 . . ?
H27A C27 H27B 108.8 . . ?
C22 C21 C20 110(2) . . ?
C22 C21 H21A 109.6 . . ?
C22 C21 H21B 109.6 . . ?
C20 C21 H21A 109.6 . . ?
C20 C21 H21B 109.6 . . ?
H21A C21 H21B 108.1 . . ?
C52A C47A H47A 114.8 . . ?
C48A C47A H47A 114.8 . . ?
C48A C47A C52A 106(3) . . ?
O11A C47A H47A 114.8 . . ?
O11A C47A C52A 103(2) . . ?
O11A C47A C48A 103(2) . . ?
C47A C52A H52C 108.8 . . ?
C47A C52A H52D 108.8 . . ?
H52C C52A H52D 107.7 . . ?
C51A C52A C47A 114(3) . . ?
C51A C52A H52C 108.8 . . ?
C51A C52A H52D 108.8 . . ?
H49C C49A H49D 107.9 . . ?
C48A C49A H49C 109.2 . . ?
C48A C49A H49D 109.2 . . ?
C48A C49A C50A 112(3) . . ?
C50A C49A H49C 109.2 . . ?
C50A C49A H49D 109.2 . . ?
C47A C48A H48C 109.7 . . ?
C47A C48A H48D 109.7 . . ?
C49A C48A C47A 110(2) . . ?
C49A C48A H48C 109.7 . . ?
C49A C48A H48D 109.7 . . ?
H48C C48A H48D 108.2 . . ?
C49A C50A H50C 110.0 . . ?
C49A C50A H50D 110.0 . . ?
H50C C50A H50D 108.3 . . ?
C51A C50A C49A 109(3) . . ?
C51A C50A H50C 110.0 . . ?
C51A C50A H50D 110.0 . . ?
C52A C51A C50A 115(2) . . ?
C52A C51A H51C 108.6 . . ?
C52A C51A H51D 108.6 . . ?
C50A C51A H51C 108.6 . . ?
C50A C51A H51D 108.6 . . ?
H51C C51A H51D 107.5 . . ?
C47A O11A P2 114.5(18) . . ?
O1 P2 C1 110.7(8) . . ?
O1 P2 O11A 110.3(10) . . ?
O1 P2 O12A 122.9(11) . . ?
O11A P2 C1 102.1(10) . . ?
O12A P2 C1 105.0(10) . . ?
O12A P2 O11A 103.8(10) . . ?
N3A O5A Pb1 96(3) . . ?
O7A N3A O5A 110(3) . . ?
O7A N3A O6A 129(4) . . ?
O6A N3A O5A 115(3) . . ?
N3A O6A Pb1 98(2) . . ?
C41A O12A P2 124.4(17) . . ?
C41 O12 P2A 151.3(17) . . ?
O13 C53 H53 108.7 . . ?
O13 C53 C58 112(2) . . ?
O13 C53 C54 113(2) . . ?
C58 C53 H53 108.7 . . ?
C54 C53 H53 108.7 . . ?
C54 C53 C58 106(3) . . ?
C53 C58 H58A 108.6 . . ?
C53 C58 H58B 108.6 . . ?
H58A C58 H58B 107.6 . . ?
C57 C58 C53 114(3) . . ?
C57 C58 H58A 108.6 . . ?
C57 C58 H58B 108.6 . . ?
H56A C56 H56B 108.5 . . ?
C57 C56 H56A 110.2 . . ?
C57 C56 H56B 110.2 . . ?
C57 C56 C55 108(3) . . ?
C55 C56 H56A 110.2 . . ?
C55 C56 H56B 110.2 . . ?
C58 C57 H57A 109.8 . . ?
C58 C57 H57B 109.8 . . ?
C56 C57 C58 109(3) . . ?
C56 C57 H57A 109.8 . . ?
C56 C57 H57B 109.8 . . ?
H57A C57 H57B 108.2 . . ?
C56 C55 H55A 110.5 . . ?
C56 C55 H55B 110.5 . . ?
C56 C55 C54 106(3) . . ?
H55A C55 H55B 108.7 . . ?
C54 C55 H55A 110.5 . . ?
C54 C55 H55B 110.5 . . ?
C53 C54 C55 112(2) . . ?
C53 C54 H54A 109.2 . . ?
C53 C54 H54B 109.2 . . ?
C55 C54 H54A 109.2 . . ?
C55 C54 H54B 109.2 . . ?
H54A C54 H54B 107.9 . . ?
H56C C56A H56D 107.2 . . ?
C55A C56A H56C 107.9 . . ?
C55A C56A H56D 107.9 . . ?
C57A C56A H56C 107.9 . . ?
C57A C56A H56D 107.9 . . ?
C57A C56A C55A 118(3) . . ?
C56A C55A H55C 109.5 . . ?
C56A C55A H55D 109.5 . . ?
C56A C55A C54A 111(3) . . ?
H55C C55A H55D 108.1 . . ?
C54A C55A H55C 109.5 . . ?
C54A C55A H55D 109.5 . . ?
C55A C54A H54C 109.9 . . ?
C55A C54A H54D 109.9 . . ?
C55A C54A C53A 109(2) . . ?
H54C C54A H54D 108.3 . . ?
C53A C54A H54C 109.9 . . ?
C53A C54A H54D 109.9 . . ?
O13 C53A C54A 104(2) . . ?
O13 C53A H53A 109.1 . . ?
O13 C53A C58A 113(2) . . ?
C54A C53A H53A 109.1 . . ?
C58A C53A C54A 112(3) . . ?
C58A C53A H53A 109.1 . . ?
C53A C58A H58C 109.7 . . ?
C53A C58A H58D 109.7 . . ?
C53A C58A C57A 110(2) . . ?
H58C C58A H58D 108.2 . . ?
C57A C58A H58C 109.7 . . ?
C57A C58A H58D 109.7 . . ?
C56A C57A C58A 111(3) . . ?
C56A C57A H57C 109.5 . . ?
C56A C57A H57D 109.5 . . ?
C58A C57A H57C 109.5 . . ?
C58A C57A H57D 109.5 . . ?
H57C C57A H57D 108.1 . . ?
O12 C41 H41 104.5 . . ?
O12 C41 C46 114.5(13) . . ?
O12 C41 C42 117.4(9) . . ?
C46 C41 H41 104.5 . . ?
C42 C41 H41 104.5 . . ?
C42 C41 C46 109.9(11) . . ?
H36A C36 H36B 108.4 . . ?
C35 C36 H36A 110.0 . . ?
C35 C36 H36B 110.0 . . ?
C37 C36 H36A 110.0 . . ?
C37 C36 H36B 110.0 . . ?
C37 C36 C35 108.4(13) . . ?
O18 C35 C36 106(2) . . ?
O18 C35 H35 110.9 . . ?
O18 C35 C40 108(2) . . ?
C36 C35 H35 110.9 . . ?
C36 C35 C40 109.0(13) . . ?
C40 C35 H35 110.9 . . ?
C35 C40 H40A 108.6 . . ?
C35 C40 H40B 108.6 . . ?
C35 C40 C39 115(2) . . ?
H40A C40 H40B 107.5 . . ?
C39 C40 H40A 108.6 . . ?
C39 C40 H40B 108.6 . . ?
C18 C19 H19A 112.1 . . ?
C18 C19 H19B 112.1 . . ?
C20 C19 C18 98(2) . . ?
C20 C19 H19A 112.1 . . ?
C20 C19 H19B 112.1 . . ?
H19A C19 H19B 109.7 . . ?
H44A C44 H44B 108.3 . . ?
C43 C44 H44A 109.9 . . ?
C43 C44 H44B 109.9 . . ?
C43 C44 C45 108.9(11) . . ?
C45 C44 H44A 109.9 . . ?
C45 C44 H44B 109.9 . . ?
C41 C46 H46A 109.6 . . ?
C41 C46 H46B 109.6 . . ?
C41 C46 C45 110.4(13) . . ?
H46A C46 H46B 108.1 . . ?
C45 C46 H46A 109.6 . . ?
C45 C46 H46B 109.6 . . ?
C44 C43 H43A 109.9 . . ?
C44 C43 H43B 109.9 . . ?
C44 C43 C42 108.8(14) . . ?
H43A C43 H43B 108.3 . . ?
C42 C43 H43A 109.9 . . ?
C42 C43 H43B 109.9 . . ?
C44 C45 H45A 110.1 . . ?
C44 C45 H45B 110.1 . . ?
C46 C45 C44 108.1(10) . . ?
C46 C45 H45A 110.1 . . ?
C46 C45 H45B 110.1 . . ?
H45A C45 H45B 108.4 . . ?
C40 C39 H39A 113.8 . . ?
C40 C39 H39B 113.8 . . ?
H39A C39 H39B 111.0 . . ?
C38 C39 C40 89(3) . . ?
C38 C39 H39A 113.8 . . ?
C38 C39 H39B 113.8 . . ?
C41 C42 C43 107.8(10) . . ?
C41 C42 H42A 110.1 . . ?
C41 C42 H42B 110.1 . . ?
C43 C42 H42A 110.1 . . ?
C43 C42 H42B 110.1 . . ?
H42A C42 H42B 108.5 . . ?
C39 C38 H38A 109.9 . . ?
C39 C38 H38B 109.9 . . ?
C39 C38 C37 109.1(15) . . ?
H38A C38 H38B 108.3 . . ?
C37 C38 H38A 109.9 . . ?
C37 C38 H38B 109.9 . . ?
C36 C37 C38 115(2) . . ?
C36 C37 H37A 108.6 . . ?
C36 C37 H37B 108.6 . . ?
C38 C37 H37A 108.6 . . ?
C38 C37 H37B 108.6 . . ?
H37A C37 H37B 107.5 . . ?
O18 C35A H35A 110.9 . . ?
O18 C35A C40A 103(2) . . ?
O18 C35A C36A 106(3) . . ?
C40A C35A H35A 110.9 . . ?
C40A C35A C36A 115(2) . . ?
C36A C35A H35A 110.9 . . ?
C35A C40A H40C 108.1 . . ?
C35A C40A H40D 108.1 . . ?
H40C C40A H40D 107.3 . . ?
C39A C40A C35A 117(3) . . ?
C39A C40A H40C 108.1 . . ?
C39A C40A H40D 108.1 . . ?
C40A C39A H39C 114.3 . . ?
C40A C39A H39D 114.3 . . ?
C40A C39A C38A 86(3) . . ?
H39C C39A H39D 111.4 . . ?
C38A C39A H39C 114.3 . . ?
C38A C39A H39D 114.3 . . ?
C39A C38A H38C 110.0 . . ?
C39A C38A H38D 110.0 . . ?
C39A C38A C37A 108(2) . . ?
H38C C38A H38D 108.4 . . ?
C37A C38A H38C 110.0 . . ?
C37A C38A H38D 110.0 . . ?
C38A C37A H37C 108.4 . . ?
C38A C37A H37D 108.4 . . ?
H37C C37A H37D 107.5 . . ?
C36A C37A C38A 115(3) . . ?
C36A C37A H37C 108.4 . . ?
C36A C37A H37D 108.4 . . ?
C35A C36A H36C 110.0 . . ?
C35A C36A H36D 110.0 . . ?
C37A C36A C35A 109(2) . . ?
C37A C36A H36C 110.0 . . ?
C37A C36A H36D 110.0 . . ?
H36C C36A H36D 108.4 . . ?
O12A C41A H41A 106.6 . . ?
O12A C41A C46A 114.9(16) . . ?
O12A C41A C42A 113.0(16) . . ?
C46A C41A H41A 106.6 . . ?
C42A C41A H41A 106.6 . . ?
C42A C41A C46A 108.7(10) . . ?
H45C C45A H45D 108.4 . . ?
C46A C45A H45C 110.0 . . ?
C46A C45A H45D 110.0 . . ?
C46A C45A C44A 108.2(10) . . ?
C44A C45A H45C 110.0 . . ?
C44A C45A H45D 110.0 . . ?
C41A C46A H46C 111.1 . . ?
C41A C46A H46D 111.1 . . ?
C45A C46A C41A 103.2(14) . . ?
C45A C46A H46C 111.1 . . ?
C45A C46A H46D 111.1 . . ?
H46C C46A H46D 109.1 . . ?
C45A C44A H44C 110.4 . . ?
C45A C44A H44D 110.4 . . ?
C45A C44A C43A 106.5(9) . . ?
H44C C44A H44D 108.6 . . ?
C43A C44A H44C 110.4 . . ?
C43A C44A H44D 110.4 . . ?
C44A C43A H43C 110.4 . . ?
C44A C43A H43D 110.4 . . ?
H43C C43A H43D 108.6 . . ?
C42A C43A C44A 106.6(9) . . ?
C42A C43A H43C 110.4 . . ?
C42A C43A H43D 110.4 . . ?
C41A C42A C43A 95(3) . . ?
C41A C42A H42C 112.7 . . ?
C41A C42A H42D 112.7 . . ?
C43A C42A H42C 112.7 . . ?
C43A C42A H42D 112.7 . . ?
H42C C42A H42D 110.2 . . ?

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
Pb1 N1 C1 P2A -2.7(15) . . . . ?
Pb1 N1 C1 C2 170.4(10) . . . . ?
Pb1 N1 C1 P2 -22.0(15) . . . . ?
Pb1 N1 C5 P1 8.2(14) . . . . ?
Pb1 N1 C5 C4 -170.6(10) . . . . ?
Pb1 O1 P2 C1 -14.7(12) . . . . ?
Pb1 O1 P2 O11A -127.0(8) . . . . ?
Pb1 O1 P2 O12A 110.3(11) . . . . ?
Pb1 O9 N4 O8 10.0(11) . . . . ?
Pb1 O9 N4 O10 -171.6(11) . . . . ?
Pb1 O8 N4 O9 -9.9(11) . . . . ?
Pb1 O8 N4 O10 171.7(12) . . . . ?
Pb1 O5 N3 O6 -11(5) . . . . ?
Pb1 O5 N3 O7 -175(4) . . . . ?
Pb1 O5A N3A O7A 157(3) . . . . ?
Pb1 O5A N3A O6A 1(4) . . . . ?
P4 O17 C29 C30 -154.9(15) . . . . ?
P4 O17 C29 C34 87(2) . . . . ?
P4 O18 C35 C36 -71.0(17) . . . . ?
P4 O18 C35 C40 171.9(16) . . . . ?
P4 O18 C35A C40A 90(2) . . . . ?
P4 O18 C35A C36A -149.4(16) . . . . ?
P4 C10 C9 C8 -178.9(10) . . . . ?
P3 O16 C11 C12 68.3(19) . . . . ?
P3 O16 C11 C16 -177.0(11) . . . . ?
P3 O15 C23 C24 -129.3(17) . . . . ?
P3 O15 C23 C28 114.5(19) . . . . ?
P3 C6 C7 C8 -177.8(10) . . . . ?
P1 O14 C17 C18 -159.5(16) . . . . ?
P1 O14 C17 C22 83(2) . . . . ?
P1 O13 C53 C58 139(2) . . . . ?
P1 O13 C53 C54 -102(3) . . . . ?
P1 O13 C53A C54A -161(2) . . . . ?
P1 O13 C53A C58A 76(3) . . . . ?
P2A O11 C47 C48 -97(3) . . . . ?
P2A O11 C47 C52 138(2) . . . . ?
P2A C1 C2 C3 174.1(12) . . . . ?
P2A O12 C41 C46 162(3) . . . . ?
P2A O12 C41 C42 -67(4) . . . . ?
O3 P3 O16 C11 24.9(12) . . . . ?
O3 P3 O15 C23 -54.0(12) . . . . ?
O3 P3 C6 N2 -174.4(10) . . . . ?
O3 P3 C6 C7 5.4(13) . . . . ?
O4 P4 O17 C29 33.3(14) . . . . ?
O4 P4 O18 C35 -9.8(16) . . . . ?
O4 P4 O18 C35A -74.2(17) . . . . ?
O4 P4 C10 N2 176.9(9) . . . . ?
O4 P4 C10 C9 -4.6(13) . . . . ?
O16 P3 O15 C23 -179.0(11) . . . . ?
O16 P3 C6 N2 -47.8(12) . . . . ?
O16 P3 C6 C7 132.0(11) . . . . ?
O16 C11 C12 C13 175.4(15) . . . . ?
O16 C11 C16 C15 -178.5(14) . . . . ?
N2 C10 C9 C8 0(2) . . . . ?
N2 C6 C7 C8 2(2) . . . . ?
O15 P3 O16 C11 150.1(11) . . . . ?
O15 P3 C6 N2 57.4(12) . . . . ?
O15 P3 C6 C7 -122.8(11) . . . . ?
O15 C23 C24 C25 -177.9(17) . . . . ?
O15 C23 C28 C27 -178.8(18) . . . . ?
N1 C1 C2 C3 1(2) . . . . ?
N1 C1 P2 O1 23.5(15) . . . . ?
N1 C1 P2 O11A 140.9(12) . . . . ?
N1 C1 P2 O12A -111.1(13) . . . . ?
O17 P4 O18 C35 -134.6(15) . . . . ?
O17 P4 O18 C35A 160.9(16) . . . . ?
O17 P4 C10 N2 -55.9(11) . . . . ?
O17 P4 C10 C9 122.7(11) . . . . ?
O17 C29 C30 C31 -174.6(19) . . . . ?
O17 C29 C34 C33 -179.8(15) . . . . ?
O18 P4 O17 C29 158.0(13) . . . . ?
O18 P4 C10 N2 50.2(12) . . . . ?
O18 P4 C10 C9 -131.2(11) . . . . ?
O18 C35 C40 C39 135(3) . . . . ?
O18 C35A C40A C39A 134(3) . . . . ?
O18 C35A C36A C37A -81(4) . . . . ?
O1 P2A O11 C47 64(2) . . . . ?
O1 P2A C1 N1 -13.7(14) . . . . ?
O1 P2A C1 C2 173.1(11) . . . . ?
O1 P2A O12 C41 18(4) . . . . ?
O1 P2 O12A C41A -60(2) . . . . ?
O2 P1 O14 C17 23.1(14) . . . . ?
O2 P1 O13 C53 41.7(18) . . . . ?
O2 P1 O13 C53A 31.9(18) . . . . ?
O2 P1 C5 N1 3.9(13) . . . . ?
O2 P1 C5 C4 -177.3(12) . . . . ?
O14 P1 O2 Pb1 102.7(6) . . . . ?
O14 P1 O13 C53 168.1(16) . . . . ?
O14 P1 O13 C53A 158.2(17) . . . . ?
O14 P1 C5 N1 -122.3(11) . . . . ?
O14 P1 C5 C4 56.5(13) . . . . ?
O14 C17 C18 C19 172.7(18) . . . . ?
O14 C17 C22 C21 172.6(19) . . . . ?
C10 P4 O17 C29 -90.8(13) . . . . ?
C10 P4 O18 C35 113.7(15) . . . . ?
C10 P4 O18 C35A 49.3(17) . . . . ?
C10 N2 C6 P3 177.4(10) . . . . ?
C10 N2 C6 C7 -2(2) . . . . ?
C10 C9 C8 C7 0(2) . . . . ?
O5 N3 O6 Pb1 12(5) . . . . ?
O11 P2A O1 Pb1 -111.6(14) . . . . ?
O11 P2A C1 N1 125.5(15) . . . . ?
O11 P2A C1 C2 -47.7(16) . . . . ?
O11 P2A O12 C41 -109(3) . . . . ?
O11 C47 C48 C49 -175(3) . . . . ?
O11 C47 C52 C51 -177(3) . . . . ?
C6 P3 O16 C11 -98.0(11) . . . . ?
C6 P3 O15 C23 70.4(11) . . . . ?
C6 N2 C10 P4 -179.9(10) . . . . ?
C6 N2 C10 C9 2(2) . . . . ?
C6 C7 C8 C9 -1(2) . . . . ?
C1 P2A O1 Pb1 25.9(11) . . . . ?
C1 P2A O11 C47 -69(2) . . . . ?
C1 P2A O12 C41 131(3) . . . . ?
C1 N1 C5 P1 -179.2(10) . . . . ?
C1 N1 C5 C4 2(2) . . . . ?
C1 C2 C3 C4 0(2) . . . . ?
C1 P2 O12A C41A 68(2) . . . . ?
O13 P1 O2 Pb1 -138.6(6) . . . . ?
O13 P1 O14 C17 -102.1(13) . . . . ?
O13 P1 C5 N1 130.3(11) . . . . ?
O13 P1 C5 C4 -50.9(14) . . . . ?
O13 C53 C58 C57 177(3) . . . . ?
O13 C53 C54 C55 178(3) . . . . ?
O13 C53A C58A C57A 177(3) . . . . ?
C5 P1 O2 Pb1 -16.3(9) . . . . ?
C5 P1 O14 C17 146.9(13) . . . . ?
C5 P1 O13 C53 -83.6(17) . . . . ?
C5 P1 O13 C53A -93.5(17) . . . . ?
C5 N1 C1 P2A -175.1(11) . . . . ?
C5 N1 C1 C2 -2(2) . . . . ?
C5 N1 C1 P2 165.6(11) . . . . ?
C5 C4 C3 C2 0(2) . . . . ?
C2 C1 P2 O1 -168.9(12) . . . . ?
C2 C1 P2 O11A -51.5(15) . . . . ?
C2 C1 P2 O12A 56.5(17) . . . . ?
C29 C30 C31 C32 58(3) . . . . ?
C29 C34 C33 C32 -71(3) . . . . ?
C3 C4 C5 P1 -179.8(11) . . . . ?
C3 C4 C5 N1 -1(2) . . . . ?
C11 C12 C13 C14 -64(2) . . . . ?
C11 C16 C15 C14 65(2) . . . . ?
C12 C11 C16 C15 -60(2) . . . . ?
C12 C13 C14 C15 63(2) . . . . ?
C17 C18 C19 C20 75(3) . . . . ?
C17 C22 C21 C20 -56(3) . . . . ?
C30 C29 C34 C33 64(3) . . . . ?
C13 C14 C15 C16 -63(2) . . . . ?
O7 N3 O6 Pb1 176(3) . . . . ?
C25 C26 C27 C28 69(3) . . . . ?
C31 C32 C33 C34 65(3) . . . . ?
C48 C47 C52 C51 63(4) . . . . ?
C48 C49 C50 C51 -46(4) . . . . ?
C16 C11 C12 C13 60(2) . . . . ?
C52 C47 C48 C49 -53(4) . . . . ?
C52 C51 C50 C49 52(4) . . . . ?
C23 C28 C27 C26 -71(3) . . . . ?
C18 C17 C22 C21 58(3) . . . . ?
C24 C25 C26 C27 -64(3) . . . . ?
C24 C23 C28 C27 67(3) . . . . ?
C34 C29 C30 C31 -55(3) . . . . ?
C26 C25 C24 C23 59(3) . . . . ?
C22 C17 C18 C19 -68(3) . . . . ?
C50 C49 C48 C47 48(4) . . . . ?
C50 C51 C52 C47 -63(4) . . . . ?
C33 C32 C31 C30 -61(3) . . . . ?
C28 C23 C24 C25 -62(3) . . . . ?
C21 C20 C19 C18 -74(2) . . . . ?
C47A C52A C51A C50A -51(5) . . . . ?
C47A O11A P2 O1 47.8(17) . . . . ?
C47A O11A P2 C1 -69.9(16) . . . . ?
C47A O11A P2 O12A -178.8(17) . . . . ?
C52A C47A C48A C49A -64(4) . . . . ?
C52A C47A O11A P2 151(2) . . . . ?
C49A C50A C51A C52A 47(4) . . . . ?
C48A C47A C52A C51A 57(4) . . . . ?
C48A C47A O11A P2 -100(3) . . . . ?
C48A C49A C50A C51A -53(4) . . . . ?
C50A C49A C48A C47A 65(4) . . . . ?
O11A C47A C52A C51A 164(3) . . . . ?
O11A C47A C48A C49A -171(3) . . . . ?
O11A P2 O12A C41A 174.4(18) . . . . ?
P2 C1 C2 C3 -165.6(12) . . . . ?
P2 O12A C41A C46A 129(2) . . . . ?
P2 O12A C41A C42A -106(2) . . . . ?
O5A N3A O6A Pb1 -1(4) . . . . ?
O7A N3A O6A Pb1 -151(4) . . . . ?
O12A C41A C46A C45A 108(2) . . . . ?
O12A C41A C42A C43A -46(2) . . . . ?
O12 P2A O1 Pb1 136.7(11) . . . . ?
O12 P2A O11 C47 -177(2) . . . . ?
O12 P2A C1 N1 -130.2(13) . . . . ?
O12 P2A C1 C2 56.6(16) . . . . ?
O12 C41 C46 C45 80(2) . . . . ?
O12 C41 C42 C43 -143(2) . . . . ?
C53 C58 C57 C56 -57(4) . . . . ?
C58 C53 C54 C55 -59(4) . . . . ?
C56 C55 C54 C53 67(4) . . . . ?
C57 C56 C55 C54 -65(4) . . . . ?
C55 C56 C57 C58 61(4) . . . . ?
C54 C53 C58 C57 54(4) . . . . ?
C56A C55A C54A C53A 53(5) . . . . ?
C55A C56A C57A C58A 48(5) . . . . ?
C55A C54A C53A O13 176(3) . . . . ?
C55A C54A C53A C58A -61(4) . . . . ?
C54A C53A C58A C57A 60(4) . . . . ?
C53A C58A C57A C56A -50(4) . . . . ?
C57A C56A C55A C54A -49(5) . . . . ?
C41 C46 C45 C44 64(3) . . . . ?
C36 C35 C40 C39 20(4) . . . . ?
C35 C36 C37 C38 -42(4) . . . . ?
C35 C40 C39 C38 -77(4) . . . . ?
C40 C39 C38 C37 75(3) . . . . ?
C19 C20 C21 C22 68(3) . . . . ?
C44 C43 C42 C41 67(3) . . . . ?
C46 C41 C42 C43 -10(3) . . . . ?
C43 C44 C45 C46 -7(4) . . . . ?
C45 C44 C43 C42 -57(3) . . . . ?
C39 C38 C37 C36 -22(5) . . . . ?
C42 C41 C46 C45 -55(2) . . . . ?
C37 C36 C35 O18 -75(3) . . . . ?
C37 C36 C35 C40 41(4) . . . . ?
C35A C40A C39A C38A -72(4) . . . . ?
C40A C35A C36A C37A 32(5) . . . . ?
C40A C39A C38A C37A 83(4) . . . . ?
C39A C38A C37A C36A -43(6) . . . . ?
C38A C37A C36A C35A -19(6) . . . . ?
C36A C35A C40A C39A 19(5) . . . . ?
C45A C44A C43A C42A 1(5) . . . . ?
C46A C41A C42A C43A 83(2) . . . . ?
C46A C45A C44A C43A 66(4) . . . . ?
C44A C45A C46A C41A -54(2) . . . . ?
C44A C43A C42A C41A -69(4) . . . . ?
C42A C41A C46A C45A -19(3) . . . . ?

_olex2_date_sample_completion    2022-10-12
_olex2_date_sample_data_collection 2022-10-12
_olex2_date_sample_submission    2022-10-12
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cdrik10
_database_code_depnum_ccdc_archive 'CCDC 2219272'
loop_
_audit_author_name
_audit_author_address
'Paulina Kalle'
;IGIC RAS
Russia
;
_audit_update_record             
;
2023-07-04 deposited with the CCDC.	2023-08-08 downloaded from the CCDC.
;
_audit_creation_date             2023-06-27
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C34 H62 Cd2 Cl3.6 N2.4 O13.2 P4'
_chemical_formula_sum            'C34 H62 Cd2 Cl3.60 N2.40 O13.20 P4'
_chemical_formula_weight         1191.96
_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'
Cd Cd -0.8075 1.2024 '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'
P P 0.1023 0.0942 '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/n 1'
_space_group_name_Hall           '-P 2yn'
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                   12.8333(9)
_cell_length_b                   16.1328(11)
_cell_length_c                   13.2377(9)
_cell_angle_alpha                90
_cell_angle_beta                 110.798(2)
_cell_angle_gamma                90
_cell_volume                     2562.1(3)
_cell_formula_units_Z            2
_cell_measurement_reflns_used    9958
_cell_measurement_temperature    150
_cell_measurement_theta_max      27.759
_cell_measurement_theta_min      2.280
_shelx_estimated_absorpt_T_max   0.890
_shelx_estimated_absorpt_T_min   0.679
_exptl_absorpt_coefficient_mu    1.198
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_correction_T_min  0.6138
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1017 before and 0.0559 after correction.
The Ratio of minimum to maximum transmission is 0.8232.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.545
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             1211
_exptl_crystal_size_max          0.35
_exptl_crystal_size_mid          0.25
_exptl_crystal_size_min          0.1
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0416
_diffrn_reflns_av_unetI/netI     0.0243
_diffrn_reflns_Laue_measured_fraction_full 0.987
_diffrn_reflns_Laue_measured_fraction_max 0.960
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       21
_diffrn_reflns_limit_k_min       -21
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            43896
_diffrn_reflns_point_group_measured_fraction_full 0.987
_diffrn_reflns_point_group_measured_fraction_max 0.960
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.785
_diffrn_reflns_theta_min         2.280
_diffrn_ambient_temperature      150
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 0.987
_diffrn_measured_fraction_theta_max 0.960
_diffrn_measurement_device_type  'Bruker SMART APEX-II'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           30.0
_diffrn_source_power             1.5
_diffrn_source_target            Mo
_diffrn_source_type              'fine-focus sealed X-ray tube'
_diffrn_source_voltage           50.0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                5333
_reflns_number_total             5817
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.38A (Bruker, 2018)'
_computing_data_collection       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_reduction        'SAINT V8.38A (Bruker, 2018)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.052
_refine_diff_density_min         -0.772
_refine_diff_density_rms         0.090
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.149
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     286
_refine_ls_number_reflns         5817
_refine_ls_number_restraints     4
_refine_ls_R_factor_all          0.0395
_refine_ls_R_factor_gt           0.0355
_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)+(0.0199P)²+5.0836P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0785
_refine_ls_wR_factor_ref         0.0801
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 Cd1-O8
 2.4 with sigma of 0.01
 N1A-O8
 1.3 with sigma of 0.02
 O9-N1A \\sim O7-N1A
 with sigma of 0.02
3. Restrained planarity
 O7, N1A, O8, O9
 with sigma of 0.1
4. Others
 Fixed Sof: Cl1(0.8) O8(0.2) O9(0.2) O7(0.2) N1A(0.2)
5.a Ternary CH refined with riding coordinates:
 C9(H9), C6(H6), C15(H15), C12(H12)
5.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C4(H4), C3(H3)
5.c Idealised Me refined as rotating group:
 C10(H10A,H10B,H10C), C13(H13A,H13B,H13C), C11(H11A,H11B,H11C), C8(H8A,H8B,
 H8C), C7(H7A,H7B,H7C), C17(H17A,H17B,H17C), C16(H16A,H16B,H16C), C14(H14A,H14B,
 H14C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.34185(2) 0.52535(2) 0.41409(2) 0.02710(7) Uani 1 1 d D . . . .
Cl2 Cl 0.44230(6) 0.39748(4) 0.48746(6) 0.03184(16) Uani 1 1 d . . . . .
P1 P 0.26056(6) 0.66811(5) 0.54852(6) 0.02342(15) Uani 1 1 d . . . . .
P2 P 0.37529(6) 0.62456(5) 0.20782(6) 0.02446(15) Uani 1 1 d . . . . .
Cl1 Cl 0.13784(11) 0.49799(9) 0.30819(11) 0.0328(2) Uani 0.8 1 d . . P A 1
O4 O 0.13420(16) 0.68045(13) 0.52645(17) 0.0298(5) Uani 1 1 d . . . . .
O3 O 0.31752(17) 0.72513(14) 0.64833(17) 0.0332(5) Uani 1 1 d . . . . .
O2 O 0.37007(17) 0.53992(12) 0.24776(16) 0.0270(4) Uani 1 1 d . . . . .
O1 O 0.30139(19) 0.58188(13) 0.55952(16) 0.0318(5) Uani 1 1 d . . . . .
O5 O 0.49278(18) 0.65564(14) 0.21601(19) 0.0343(5) Uani 1 1 d . . . . .
O6 O 0.30239(18) 0.63896(14) 0.08588(16) 0.0322(5) Uani 1 1 d . . . . .
N1 N 0.31238(18) 0.66853(14) 0.37095(18) 0.0214(5) Uani 1 1 d . . . . .
C1 C 0.2808(2) 0.71906(17) 0.4347(2) 0.0229(5) Uani 1 1 d . . . . .
C9 C 0.0696(3) 0.6192(2) 0.5638(3) 0.0373(7) Uani 1 1 d . . . . .
H9 H 0.080332 0.562486 0.538568 0.045 Uiso 1 1 calc R U . . .
C5 C 0.3291(2) 0.70035(17) 0.2839(2) 0.0236(6) Uani 1 1 d . . . . .
C2 C 0.2656(3) 0.80348(18) 0.4149(3) 0.0307(6) Uani 1 1 d . . . . .
H2 H 0.245357 0.838310 0.462803 0.037 Uiso 1 1 calc R U . . .
C4 C 0.3130(3) 0.78368(19) 0.2574(3) 0.0319(7) Uani 1 1 d . . . . .
H4 H 0.324053 0.804524 0.194786 0.038 Uiso 1 1 calc R U . . .
C3 C 0.2805(3) 0.83620(19) 0.3241(3) 0.0368(7) Uani 1 1 d . . . . .
H3 H 0.268651 0.893545 0.307678 0.044 Uiso 1 1 calc R U . . .
C6 C 0.4400(3) 0.7187(3) 0.7052(3) 0.0501(10) Uani 1 1 d . . . . .
H6 H 0.472957 0.685448 0.660226 0.060 Uiso 1 1 calc R U . . .
C15 C 0.1857(3) 0.6093(2) 0.0453(3) 0.0369(7) Uani 1 1 d . . . . .
H15 H 0.161050 0.597585 0.107558 0.044 Uiso 1 1 calc R U . . .
C12 C 0.5818(3) 0.5968(2) 0.2185(4) 0.0476(9) Uani 1 1 d . . . . .
H12 H 0.567548 0.541874 0.246120 0.057 Uiso 1 1 calc R U . . .
C10 C -0.0499(3) 0.6446(4) 0.5121(4) 0.0738(16) Uani 1 1 d . . . . .
H10A H -0.059369 0.701043 0.534777 0.111 Uiso 1 1 calc R U . . .
H10B H -0.097110 0.606469 0.534466 0.111 Uiso 1 1 calc R U . . .
H10C H -0.071268 0.642860 0.433364 0.111 Uiso 1 1 calc R U . . .
C13 C 0.6890(3) 0.6314(3) 0.2925(4) 0.0650(12) Uani 1 1 d . . . . .
H13A H 0.704549 0.683771 0.263176 0.098 Uiso 1 1 calc R U . . .
H13B H 0.749242 0.591903 0.299524 0.098 Uiso 1 1 calc R U . . .
H13C H 0.683992 0.641216 0.363702 0.098 Uiso 1 1 calc R U . . .
C11 C 0.1065(4) 0.6202(4) 0.6843(3) 0.0695(15) Uani 1 1 d . . . . .
H11A H 0.185047 0.603821 0.715331 0.104 Uiso 1 1 calc R U . . .
H11B H 0.061081 0.581307 0.707874 0.104 Uiso 1 1 calc R U . . .
H11C H 0.097647 0.676224 0.708801 0.104 Uiso 1 1 calc R U . . .
C8 C 0.4570(4) 0.6735(3) 0.8093(4) 0.0685(13) Uani 1 1 d . . . . .
H8A H 0.418249 0.703095 0.850215 0.103 Uiso 1 1 calc R U . . .
H8B H 0.536823 0.670794 0.852078 0.103 Uiso 1 1 calc R U . . .
H8C H 0.426994 0.617189 0.793300 0.103 Uiso 1 1 calc R U . . .
C7 C 0.4854(4) 0.8036(3) 0.7178(4) 0.0698(14) Uani 1 1 d . . . . .
H7A H 0.469868 0.828349 0.646345 0.105 Uiso 1 1 calc R U . . .
H7B H 0.566085 0.801761 0.756674 0.105 Uiso 1 1 calc R U . . .
H7C H 0.450288 0.837010 0.758721 0.105 Uiso 1 1 calc R U . . .
C17 C 0.1820(4) 0.5311(2) -0.0172(4) 0.0597(11) Uani 1 1 d . . . . .
H17A H 0.206351 0.542880 -0.078018 0.090 Uiso 1 1 calc R U . . .
H17B H 0.105633 0.509595 -0.044588 0.090 Uiso 1 1 calc R U . . .
H17C H 0.231662 0.489783 0.030201 0.090 Uiso 1 1 calc R U . . .
C16 C 0.1163(4) 0.6777(3) -0.0223(4) 0.0660(13) Uani 1 1 d . . . . .
H16A H 0.118795 0.725900 0.023495 0.099 Uiso 1 1 calc R U . . .
H16B H 0.039099 0.658761 -0.055932 0.099 Uiso 1 1 calc R U . . .
H16C H 0.145744 0.693019 -0.078640 0.099 Uiso 1 1 calc R U . . .
C14 C 0.5783(5) 0.5878(4) 0.1047(5) 0.099(2) Uani 1 1 d . . . . .
H14A H 0.504634 0.567727 0.058805 0.149 Uiso 1 1 calc R U . . .
H14B H 0.635372 0.548048 0.102871 0.149 Uiso 1 1 calc R U . . .
H14C H 0.592717 0.641672 0.078111 0.149 Uiso 1 1 calc R U . . .
O8 O 0.1698(11) 0.4621(13) 0.3315(16) 0.082(6) Uiso 0.2 1 d D . P A 2
O9 O 0.061(2) 0.5021(16) 0.195(2) 0.112(7) Uiso 0.2 1 d D . P A 2
O7 O 0.085(2) 0.5729(16) 0.334(2) 0.118(8) Uiso 0.2 1 d D . P A 2
N1A N 0.1104(18) 0.5195(13) 0.2870(18) 0.054(8) Uiso 0.2 1 d D . P A 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Cd1 Cl2 2.8910(8) 3_666 ?
Cd1 Cl2 2.4436(7) . ?
Cd1 Cl1 2.5315(13) . ?
Cd1 O2 2.367(2) . ?
Cd1 O1 2.349(2) . ?
Cd1 N1 2.377(2) . ?
Cd1 O8 2.323(9) . ?
P1 O4 1.555(2) . ?
P1 O3 1.562(2) . ?
P1 O1 1.475(2) . ?
P1 C1 1.814(3) . ?
P2 O2 1.474(2) . ?
P2 O5 1.556(2) . ?
P2 O6 1.569(2) . ?
P2 C5 1.812(3) . ?
O4 C9 1.484(4) . ?
O3 C6 1.485(4) . ?
O5 C12 1.476(4) . ?
O6 C15 1.480(4) . ?
N1 C1 1.336(4) . ?
N1 C5 1.347(3) . ?
C1 C2 1.387(4) . ?
C9 H9 1.0000 . ?
C9 C10 1.497(5) . ?
C9 C11 1.494(5) . ?
C5 C4 1.386(4) . ?
C2 H2 0.9500 . ?
C2 C3 1.387(4) . ?
C4 H4 0.9500 . ?
C4 C3 1.391(4) . ?
C3 H3 0.9500 . ?
C6 H6 1.0000 . ?
C6 C8 1.504(6) . ?
C6 C7 1.475(6) . ?
C15 H15 1.0000 . ?
C15 C17 1.501(5) . ?
C15 C16 1.497(5) . ?
C12 H12 1.0000 . ?
C12 C13 1.486(6) . ?
C12 C14 1.498(7) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
O8 N1A 1.210(16) . ?
O9 N1A 1.19(2) . ?
O7 N1A 1.17(2) . ?

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
Cl2 Cd1 Cl2 84.18(2) . 3_666 ?
Cl2 Cd1 Cl1 111.64(4) . . ?
Cl1 Cd1 Cl2 164.10(4) . 3_666 ?
O2 Cd1 Cl2 102.72(5) . . ?
O2 Cd1 Cl2 86.44(5) . 3_666 ?
O2 Cd1 Cl1 88.39(6) . . ?
O2 Cd1 N1 75.16(7) . . ?
O1 Cd1 Cl2 85.33(6) . 3_666 ?
O1 Cd1 Cl2 103.94(5) . . ?
O1 Cd1 Cl1 92.03(6) . . ?
O1 Cd1 O2 151.09(7) . . ?
O1 Cd1 N1 75.94(7) . . ?
N1 Cd1 Cl2 74.64(6) . 3_666 ?
N1 Cd1 Cl2 158.78(6) . . ?
N1 Cd1 Cl1 89.50(6) . . ?
O8 Cd1 Cl2 178.6(5) . 3_666 ?
O8 Cd1 Cl2 95.5(6) . . ?
O8 Cd1 O2 92.3(5) . . ?
O8 Cd1 O1 96.1(5) . . ?
O8 Cd1 N1 105.7(6) . . ?
Cd1 Cl2 Cd1 95.82(2) . 3_666 ?
O4 P1 O3 103.13(12) . . ?
O4 P1 C1 103.50(12) . . ?
O3 P1 C1 105.87(13) . . ?
O1 P1 O4 116.71(13) . . ?
O1 P1 O3 115.38(13) . . ?
O1 P1 C1 111.01(12) . . ?
O2 P2 O5 116.09(12) . . ?
O2 P2 O6 114.81(12) . . ?
O2 P2 C5 111.12(12) . . ?
O5 P2 O6 103.48(12) . . ?
O5 P2 C5 104.11(13) . . ?
O6 P2 C5 106.17(12) . . ?
C9 O4 P1 121.4(2) . . ?
C6 O3 P1 118.7(2) . . ?
P2 O2 Cd1 117.84(11) . . ?
P1 O1 Cd1 117.35(11) . . ?
C12 O5 P2 121.1(2) . . ?
C15 O6 P2 118.85(19) . . ?
C1 N1 Cd1 119.95(18) . . ?
C1 N1 C5 119.0(2) . . ?
C5 N1 Cd1 121.05(18) . . ?
N1 C1 P1 114.4(2) . . ?
N1 C1 C2 122.2(3) . . ?
C2 C1 P1 123.4(2) . . ?
O4 C9 H9 109.8 . . ?
O4 C9 C10 105.5(3) . . ?
O4 C9 C11 110.2(3) . . ?
C10 C9 H9 109.8 . . ?
C11 C9 H9 109.8 . . ?
C11 C9 C10 111.7(3) . . ?
N1 C5 P2 113.7(2) . . ?
N1 C5 C4 122.1(3) . . ?
C4 C5 P2 124.2(2) . . ?
C1 C2 H2 120.5 . . ?
C3 C2 C1 119.0(3) . . ?
C3 C2 H2 120.5 . . ?
C5 C4 H4 120.6 . . ?
C5 C4 C3 118.8(3) . . ?
C3 C4 H4 120.6 . . ?
C2 C3 C4 118.9(3) . . ?
C2 C3 H3 120.6 . . ?
C4 C3 H3 120.6 . . ?
O3 C6 H6 109.3 . . ?
O3 C6 C8 106.4(3) . . ?
C8 C6 H6 109.3 . . ?
C7 C6 O3 107.2(4) . . ?
C7 C6 H6 109.3 . . ?
C7 C6 C8 115.0(4) . . ?
O6 C15 H15 109.7 . . ?
O6 C15 C17 107.5(3) . . ?
O6 C15 C16 106.8(3) . . ?
C17 C15 H15 109.7 . . ?
C16 C15 H15 109.7 . . ?
C16 C15 C17 113.2(3) . . ?
O5 C12 H12 109.7 . . ?
O5 C12 C13 107.5(3) . . ?
O5 C12 C14 107.1(4) . . ?
C13 C12 H12 109.7 . . ?
C13 C12 C14 112.9(4) . . ?
C14 C12 H12 109.7 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
N1A O8 Cd1 102.8(13) . . ?
O9 N1A O8 109(2) . . ?
O7 N1A O8 123(3) . . ?
O7 N1A O9 124(3) . . ?

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
Cd1 N1 C1 P1 -1.6(3) . . . . ?
Cd1 N1 C1 C2 178.1(2) . . . . ?
Cd1 N1 C5 P2 -0.3(3) . . . . ?
Cd1 N1 C5 C4 -179.7(2) . . . . ?
Cd1 O8 N1A O9 129.4(17) . . . . ?
Cd1 O8 N1A O7 -69(2) . . . . ?
P1 O4 C9 C10 -170.7(3) . . . . ?
P1 O4 C9 C11 68.5(4) . . . . ?
P1 O3 C6 C8 -105.6(3) . . . . ?
P1 O3 C6 C7 130.8(3) . . . . ?
P1 C1 C2 C3 -178.4(2) . . . . ?
P2 O5 C12 C13 -143.8(3) . . . . ?
P2 O5 C12 C14 94.5(4) . . . . ?
P2 O6 C15 C17 -103.0(3) . . . . ?
P2 O6 C15 C16 135.2(3) . . . . ?
P2 C5 C4 C3 -178.1(3) . . . . ?
O4 P1 O3 C6 169.5(2) . . . . ?
O4 P1 O1 Cd1 105.23(14) . . . . ?
O4 P1 C1 N1 -116.3(2) . . . . ?
O4 P1 C1 C2 63.9(3) . . . . ?
O3 P1 O4 C9 -99.8(2) . . . . ?
O3 P1 O1 Cd1 -133.43(13) . . . . ?
O3 P1 C1 N1 135.5(2) . . . . ?
O3 P1 C1 C2 -44.2(3) . . . . ?
O2 P2 O5 C12 24.8(3) . . . . ?
O2 P2 O6 C15 47.2(2) . . . . ?
O2 P2 C5 N1 8.2(2) . . . . ?
O2 P2 C5 C4 -172.5(3) . . . . ?
O1 P1 O4 C9 27.8(3) . . . . ?
O1 P1 O3 C6 41.1(3) . . . . ?
O1 P1 C1 N1 9.6(2) . . . . ?
O1 P1 C1 C2 -170.1(2) . . . . ?
O5 P2 O2 Cd1 106.57(14) . . . . ?
O5 P2 O6 C15 174.7(2) . . . . ?
O5 P2 C5 N1 -117.5(2) . . . . ?
O5 P2 C5 C4 61.8(3) . . . . ?
O6 P2 O2 Cd1 -132.62(12) . . . . ?
O6 P2 O5 C12 -101.9(3) . . . . ?
O6 P2 C5 N1 133.6(2) . . . . ?
O6 P2 C5 C4 -47.0(3) . . . . ?
N1 C1 C2 C3 1.9(5) . . . . ?
N1 C5 C4 C3 1.2(5) . . . . ?
C1 P1 O4 C9 150.1(2) . . . . ?
C1 P1 O3 C6 -82.1(3) . . . . ?
C1 P1 O1 Cd1 -13.01(18) . . . . ?
C1 N1 C5 P2 178.4(2) . . . . ?
C1 N1 C5 C4 -1.0(4) . . . . ?
C1 C2 C3 C4 -1.7(5) . . . . ?
C5 P2 O2 Cd1 -12.13(17) . . . . ?
C5 P2 O5 C12 147.3(3) . . . . ?
C5 P2 O6 C15 -76.0(2) . . . . ?
C5 N1 C1 P1 179.7(2) . . . . ?
C5 N1 C1 C2 -0.6(4) . . . . ?
C5 C4 C3 C2 0.2(5) . . . . ?

_olex2_date_sample_completion    2022-10-18
_olex2_date_sample_data_collection 2022-10-18
_olex2_date_sample_submission    2022-10-18
_olex2_submission_special_instructions 'No special instructions were received'
####################################################################### 
# 
# This file contains crystal structure data downloaded from the 
# Cambridge Structural Database (CSD) hosted by the Cambridge 
# Crystallographic Data Centre (CCDC).
# 
# Full information about CCDC data access policies and citation 
# guidelines are available at http://www.ccdc.cam.ac.uk/access/V1 
# 
# Audit and citation data items may have been added by the CCDC. 
# Please retain this information to preserve the provenance of 
# this file and to allow appropriate attribution of the data. 
# 
#######################################################################

data_cdrik10_1c
_database_code_depnum_ccdc_archive 'CCDC 2277154'
loop_
_audit_author_name
_audit_author_address
'Paulina Kalle'
;IGIC RAS
Russia
;
_audit_update_record             
;
2023-07-04 deposited with the CCDC.	2023-08-08 downloaded from the CCDC.
;
_audit_creation_date             2023-06-22
_audit_creation_method           
;
Olex2 1.5
(compiled 2023.03.06 svn.rbb2c1857 for OlexSys, GUI svn.r6748)
;
_shelx_SHELXL_version_number     2018/3
loop_
_audit_author_email
''
_chemical_name_common            ?
_chemical_name_systematic        ?
_chemical_formula_moiety         'C17 H31 Cd N3 O12 P2'
_chemical_formula_sum            'C17 H31 Cd N3 O12 P2'
_chemical_formula_weight         643.79
_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'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   22.4562(14)
_cell_length_b                   13.6538(9)
_cell_length_c                   18.4024(11)
_cell_angle_alpha                90
_cell_angle_beta                 108.491(2)
_cell_angle_gamma                90
_cell_volume                     5351.1(6)
_cell_formula_units_Z            8
_cell_measurement_reflns_used    9002
_cell_measurement_temperature    100.0
_cell_measurement_theta_max      26.336
_cell_measurement_theta_min      2.334
_shelx_estimated_absorpt_T_max   0.990
_shelx_estimated_absorpt_T_min   0.849
_exptl_absorpt_coefficient_mu    0.996
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_correction_T_min  0.6290
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details   
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1101 before and 0.0606 after correction.
The Ratio of minimum to maximum transmission is 0.8438.
The λ/2 correction factor is Not present.
;
_exptl_absorpt_special_details   ?
_exptl_crystal_colour            colourless
_exptl_crystal_colour_primary    colourless
_exptl_crystal_density_diffrn    1.598
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_description       plate
_exptl_crystal_F_000             2624
_exptl_crystal_size_max          0.17
_exptl_crystal_size_mid          0.13
_exptl_crystal_size_min          0.01
_exptl_transmission_factor_max   ?
_exptl_transmission_factor_min   ?
_diffrn_reflns_av_R_equivalents  0.0626
_diffrn_reflns_av_unetI/netI     0.0504
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_limit_h_max       27
_diffrn_reflns_limit_h_min       -27
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -17
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_limit_l_min       -22
_diffrn_reflns_number            61083
_diffrn_reflns_point_group_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         26.437
_diffrn_reflns_theta_min         1.772
_diffrn_ambient_temperature      100.00
_diffrn_detector_area_resol_mean ?
_diffrn_measured_fraction_theta_full 1.000
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measurement_device_type  'Bruker D8 Venture'
_diffrn_measurement_method       ω-scan
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_source                   ?
_diffrn_source_current           1.4
_diffrn_source_power             0.07
_diffrn_source_target            Mo
_diffrn_source_type              'fine-focus sealed X-ray tube'
_diffrn_source_voltage           50.0
_diffrn_standards_number         0
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_full    .
_reflns_Friedel_fraction_max     .
_reflns_number_gt                7684
_reflns_number_total             10953
_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;
_reflns_threshold_expression     'I > 2σ(I)'
_computing_cell_refinement       'SAINT V8.40A (Bruker, 2019)'
_computing_data_collection       'APEX3 v.2017.3_0 (Bruker AXS, 2017)'
_computing_data_reduction        'SAINT V8.40A (Bruker, 2019)'
_computing_molecular_graphics    'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 1.5 (Dolomanov et al., 2009)'
_computing_structure_refinement  'SHELXL 2018/3 (Sheldrick, 2015)'
_computing_structure_solution    'SHELXT 2014/5 (Sheldrick, 2014)'
_refine_diff_density_max         1.188
_refine_diff_density_min         -1.124
_refine_diff_density_rms         0.109
_refine_ls_extinction_coef       .
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.092
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     647
_refine_ls_number_reflns         10953
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0814
_refine_ls_R_factor_gt           0.0449
_refine_ls_restrained_S_all      1.092
_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)+(0.0238P)²+13.8785P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0830
_refine_ls_wR_factor_ref         0.0955
_refine_special_details          ?
_olex2_refinement_description    
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2.a Ternary CH refined with riding coordinates:
 C6(H6), C9(H9), C12(H12), C15(H15), C23(H23), C26(H26), C29(H29), C32(H32)
2.b Aromatic/amide H refined with riding coordinates:
 C2(H2), C3(H3), C4(H4), C19(H19), C20(H20), C21(H21)
2.c Idealised Me refined as rotating group:
 C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C10(H10A,H10B,H10C), C11(H11A,H11B,H11C),
 C13(H13A,H13B,H13C), C14(H14A,H14B,H14C), C16(H16A,H16B,H16C), C17(H17A,H17B,
 H17C), C24(H24A,H24B,H24C), C25(H25A,H25B,H25C), C27(H27A,H27B,H27C), C28(H28A,
 H28B,H28C), C30(H30A,H30B,H30C), C31(H31A,H31B,H31C), C33(H33A,H33B,H33C),
 C34(H34A,H34B,H34C)
;
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_atom_sites_solution_secondary   ?
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Cd1 Cd 0.36168(2) 0.30342(2) 0.39682(2) 0.01907(8) Uani 1 1 d . . . . .
P1 P 0.23100(5) 0.20376(8) 0.40074(6) 0.0184(2) Uani 1 1 d . . . . .
P2 P 0.44904(5) 0.32583(8) 0.57718(7) 0.0189(2) Uani 1 1 d . . . . .
O1 O 0.26567(13) 0.2291(2) 0.34671(16) 0.0223(7) Uani 1 1 d . . . . .
O2 O 0.44908(12) 0.3409(2) 0.49780(16) 0.0214(7) Uani 1 1 d . . . . .
O3 O 0.19712(12) 0.1024(2) 0.38394(16) 0.0199(6) Uani 1 1 d . . . . .
O4 O 0.17880(13) 0.2759(2) 0.40482(17) 0.0220(7) Uani 1 1 d . . . . .
O5 O 0.44089(13) 0.4179(2) 0.62221(16) 0.0210(7) Uani 1 1 d . . . . .
O6 O 0.50935(13) 0.2742(2) 0.62952(16) 0.0225(7) Uani 1 1 d . . . . .
O7 O 0.40221(15) 0.1314(2) 0.39556(18) 0.0318(8) Uani 1 1 d . . . . .
O8 O 0.41813(15) 0.2470(2) 0.32315(18) 0.0292(8) Uani 1 1 d . . . . .
O9 O 0.45796(16) 0.1034(3) 0.3198(2) 0.0416(9) Uani 1 1 d . . . . .
O10 O 0.35451(15) 0.4437(2) 0.32570(19) 0.0339(8) Uani 1 1 d . . . . .
O11 O 0.30573(14) 0.4533(2) 0.40978(17) 0.0275(7) Uani 1 1 d . . . . .
O12 O 0.30613(18) 0.5786(3) 0.3371(2) 0.0468(10) Uani 1 1 d . . . . .
N1 N 0.33829(15) 0.2480(2) 0.5067(2) 0.0180(8) Uani 1 1 d . . . . .
N2 N 0.42697(17) 0.1585(3) 0.3464(2) 0.0274(9) Uani 1 1 d . . . . .
N3 N 0.32128(18) 0.4939(3) 0.3572(2) 0.0293(9) Uani 1 1 d . . . . .
C1 C 0.28344(18) 0.2012(3) 0.4985(2) 0.0185(9) Uani 1 1 d . . . . .
C2 C 0.2706(2) 0.1575(3) 0.5604(2) 0.0212(10) Uani 1 1 d . . . . .
H2 H 0.232200 0.123735 0.553432 0.025 Uiso 1 1 calc R U . . .
C3 C 0.3153(2) 0.1644(3) 0.6324(3) 0.0225(10) Uani 1 1 d . . . . .
H3 H 0.307665 0.135238 0.675477 0.027 Uiso 1 1 calc R U . . .
C4 C 0.3709(2) 0.2138(3) 0.6411(2) 0.0228(10) Uani 1 1 d . . . . .
H4 H 0.401796 0.219700 0.690032 0.027 Uiso 1 1 calc R U . . .
C5 C 0.38049(18) 0.2546(3) 0.5768(2) 0.0185(9) Uani 1 1 d . . . . .
C6 C 0.1434(2) 0.3357(4) 0.3368(3) 0.0312(11) Uani 1 1 d . . . . .
H6 H 0.169849 0.345986 0.302798 0.037 Uiso 1 1 calc R U . . .
C7 C 0.1305(3) 0.4315(4) 0.3674(3) 0.0535(17) Uani 1 1 d . . . . .
H7A H 0.109337 0.475014 0.324638 0.080 Uiso 1 1 calc R U . . .
H7B H 0.170201 0.461281 0.398168 0.080 Uiso 1 1 calc R U . . .
H7C H 0.103541 0.421264 0.399383 0.080 Uiso 1 1 calc R U . . .
C8 C 0.0852(3) 0.2803(4) 0.2944(4) 0.069(2) Uani 1 1 d . . . . .
H8A H 0.058172 0.273970 0.326766 0.103 Uiso 1 1 calc R U . . .
H8B H 0.096690 0.214976 0.281178 0.103 Uiso 1 1 calc R U . . .
H8C H 0.062596 0.315660 0.247363 0.103 Uiso 1 1 calc R U . . .
C9 C 0.2280(2) 0.0153(3) 0.3644(3) 0.0243(10) Uani 1 1 d . . . . .
H9 H 0.266153 0.036214 0.351505 0.029 Uiso 1 1 calc R U . . .
C10 C 0.1821(2) -0.0308(4) 0.2955(3) 0.0359(12) Uani 1 1 d . . . . .
H10A H 0.201309 -0.088345 0.280183 0.054 Uiso 1 1 calc R U . . .
H10B H 0.170377 0.016572 0.253328 0.054 Uiso 1 1 calc R U . . .
H10C H 0.144527 -0.050800 0.307891 0.054 Uiso 1 1 calc R U . . .
C11 C 0.2474(2) -0.0505(4) 0.4338(3) 0.0380(13) Uani 1 1 d . . . . .
H11A H 0.210405 -0.067598 0.448492 0.057 Uiso 1 1 calc R U . . .
H11B H 0.277980 -0.016381 0.476287 0.057 Uiso 1 1 calc R U . . .
H11C H 0.266395 -0.110384 0.421620 0.057 Uiso 1 1 calc R U . . .
C12 C 0.4749(2) 0.5111(3) 0.6207(3) 0.0242(10) Uani 1 1 d . . . . .
H12 H 0.517155 0.496845 0.615746 0.029 Uiso 1 1 calc R U . . .
C13 C 0.4364(2) 0.5695(3) 0.5529(3) 0.0283(11) Uani 1 1 d . . . . .
H13A H 0.394391 0.580426 0.556845 0.042 Uiso 1 1 calc R U . . .
H13B H 0.432859 0.533495 0.505641 0.042 Uiso 1 1 calc R U . . .
H13C H 0.456756 0.632779 0.551920 0.042 Uiso 1 1 calc R U . . .
C14 C 0.4823(2) 0.5605(3) 0.6966(3) 0.0302(11) Uani 1 1 d . . . . .
H14A H 0.506323 0.621237 0.700001 0.045 Uiso 1 1 calc R U . . .
H14B H 0.504568 0.516632 0.738498 0.045 Uiso 1 1 calc R U . . .
H14C H 0.440737 0.575781 0.700388 0.045 Uiso 1 1 calc R U . . .
C15 C 0.5440(2) 0.2012(3) 0.5978(3) 0.0262(10) Uani 1 1 d . . . . .
H15 H 0.548842 0.227098 0.549170 0.031 Uiso 1 1 calc R U . . .
C16 C 0.5077(2) 0.1066(4) 0.5815(3) 0.0380(13) Uani 1 1 d . . . . .
H16A H 0.500992 0.082812 0.628614 0.057 Uiso 1 1 calc R U . . .
H16B H 0.531437 0.057663 0.563111 0.057 Uiso 1 1 calc R U . . .
H16C H 0.466978 0.117642 0.542338 0.057 Uiso 1 1 calc R U . . .
C17 C 0.6081(2) 0.1916(4) 0.6576(3) 0.0368(12) Uani 1 1 d . . . . .
H17A H 0.629755 0.254917 0.664111 0.055 Uiso 1 1 calc R U . . .
H17B H 0.632805 0.142476 0.640996 0.055 Uiso 1 1 calc R U . . .
H17C H 0.603168 0.171396 0.706506 0.055 Uiso 1 1 calc R U . . .
Cd2 Cd 0.15561(2) 0.80104(2) 0.63068(2) 0.01988(9) Uani 1 1 d . . . . .
P3 P 0.28220(5) 0.68685(8) 0.62098(6) 0.0188(2) Uani 1 1 d . . . . .
P4 P 0.06392(5) 0.82986(9) 0.45213(7) 0.0213(3) Uani 1 1 d . . . . .
O13 O 0.25032(13) 0.7221(2) 0.67531(16) 0.0232(7) Uani 1 1 d . . . . .
O14 O 0.06778(13) 0.8501(2) 0.53237(16) 0.0227(7) Uani 1 1 d . . . . .
O15 O 0.30518(12) 0.5787(2) 0.63080(16) 0.0202(6) Uani 1 1 d . . . . .
O16 O 0.34523(13) 0.7369(2) 0.62473(17) 0.0221(7) Uani 1 1 d . . . . .
O17 O 0.00377(13) 0.7722(2) 0.40554(18) 0.0290(8) Uani 1 1 d . . . . .
O18 O 0.06533(13) 0.9194(2) 0.40097(17) 0.0261(7) Uani 1 1 d . . . . .
O19 O 0.20622(14) 0.9560(2) 0.61831(17) 0.0290(8) Uani 1 1 d . . . . .
O20 O 0.16249(15) 0.9363(2) 0.70675(19) 0.0338(8) Uani 1 1 d . . . . .
O21 O 0.20391(18) 1.0767(3) 0.6945(2) 0.0504(11) Uani 1 1 d . . . . .
O22 O 0.09655(15) 0.7395(2) 0.69999(18) 0.0297(8) Uani 1 1 d . . . . .
O23 O 0.10246(15) 0.6355(2) 0.61322(19) 0.0344(8) Uani 1 1 d . . . . .
O24 O 0.04264(16) 0.6044(3) 0.6829(2) 0.0466(10) Uani 1 1 d . . . . .
N4 N 0.17539(15) 0.7493(3) 0.5187(2) 0.0179(8) Uani 1 1 d . . . . .
N5 N 0.19141(18) 0.9921(3) 0.6736(2) 0.0319(10) Uani 1 1 d . . . . .
N6 N 0.07937(17) 0.6573(3) 0.6652(2) 0.0293(9) Uani 1 1 d . . . . .
C18 C 0.22916(18) 0.7004(3) 0.5239(2) 0.0192(9) Uani 1 1 d . . . . .
C19 C 0.2406(2) 0.6644(3) 0.4591(2) 0.0219(10) Uani 1 1 d . . . . .
H19 H 0.278768 0.631141 0.463822 0.026 Uiso 1 1 calc R U . . .
C20 C 0.1965(2) 0.6768(3) 0.3877(3) 0.0231(10) Uani 1 1 d . . . . .
H20 H 0.203876 0.651913 0.343132 0.028 Uiso 1 1 calc R U . . .
C21 C 0.1409(2) 0.7267(3) 0.3822(3) 0.0220(10) Uani 1 1 d . . . . .
H21 H 0.109576 0.736516 0.334084 0.026 Uiso 1 1 calc R U . . .
C22 C 0.13280(19) 0.7615(3) 0.4496(2) 0.0205(10) Uani 1 1 d . . . . .
C23 C 0.3498(2) 0.8442(3) 0.6148(3) 0.0228(10) Uani 1 1 d . . . . .
H23 H 0.307157 0.871622 0.588329 0.027 Uiso 1 1 calc R U . . .
C24 C 0.3907(2) 0.8565(4) 0.5645(3) 0.0364(12) Uani 1 1 d . . . . .
H24A H 0.431927 0.827317 0.589635 0.055 Uiso 1 1 calc R U . . .
H24B H 0.395651 0.926423 0.555768 0.055 Uiso 1 1 calc R U . . .
H24C H 0.370958 0.823880 0.515269 0.055 Uiso 1 1 calc R U . . .
C25 C 0.3763(2) 0.8903(4) 0.6923(3) 0.0367(12) Uani 1 1 d . . . . .
H25A H 0.347408 0.879793 0.721832 0.055 Uiso 1 1 calc R U . . .
H25B H 0.381847 0.960741 0.686509 0.055 Uiso 1 1 calc R U . . .
H25C H 0.417035 0.860479 0.719375 0.055 Uiso 1 1 calc R U . . .
C26 C 0.2670(2) 0.4970(3) 0.6458(3) 0.0243(10) Uani 1 1 d . . . . .
H26 H 0.229973 0.523488 0.658476 0.029 Uiso 1 1 calc R U . . .
C27 C 0.2454(2) 0.4368(4) 0.5738(3) 0.0381(13) Uani 1 1 d . . . . .
H27A H 0.281632 0.419797 0.557432 0.057 Uiso 1 1 calc R U . . .
H27B H 0.215196 0.474520 0.533360 0.057 Uiso 1 1 calc R U . . .
H27C H 0.225417 0.376664 0.583696 0.057 Uiso 1 1 calc R U . . .
C28 C 0.3092(2) 0.4426(4) 0.7129(3) 0.0362(12) Uani 1 1 d . . . . .
H28A H 0.286302 0.387457 0.725361 0.054 Uiso 1 1 calc R U . . .
H28B H 0.323359 0.486712 0.757027 0.054 Uiso 1 1 calc R U . . .
H28C H 0.345712 0.417976 0.700161 0.054 Uiso 1 1 calc R U . . .
C29 C 0.0272(2) 1.0088(3) 0.3999(3) 0.0269(11) Uani 1 1 d . . . . .
H29 H -0.008795 0.992274 0.418672 0.032 Uiso 1 1 calc R U . . .
C30 C 0.0695(2) 1.0821(4) 0.4534(3) 0.0319(11) Uani 1 1 d . . . . .
H30A H 0.105888 1.095595 0.436509 0.048 Uiso 1 1 calc R U . . .
H30B H 0.083769 1.055275 0.505488 0.048 Uiso 1 1 calc R U . . .
H30C H 0.046249 1.142967 0.452969 0.048 Uiso 1 1 calc R U . . .
C31 C 0.0028(2) 1.0417(4) 0.3185(3) 0.0392(13) Uani 1 1 d . . . . .
H31A H -0.022584 1.100948 0.315169 0.059 Uiso 1 1 calc R U . . .
H31B H -0.023237 0.989825 0.287271 0.059 Uiso 1 1 calc R U . . .
H31C H 0.038078 1.055857 0.299726 0.059 Uiso 1 1 calc R U . . .
C32 C -0.0206(2) 0.6880(4) 0.4387(3) 0.0416(13) Uani 1 1 d . . . . .
H32 H -0.006938 0.694432 0.495749 0.050 Uiso 1 1 calc R U . . .
C33 C 0.0062(3) 0.5966(4) 0.4175(4) 0.067(2) Uani 1 1 d . . . . .
H33A H -0.003885 0.593441 0.361691 0.100 Uiso 1 1 calc R U . . .
H33B H -0.011908 0.539665 0.435296 0.100 Uiso 1 1 calc R U . . .
H33C H 0.051841 0.596538 0.441552 0.100 Uiso 1 1 calc R U . . .
C34 C -0.0916(3) 0.6950(6) 0.4069(4) 0.079(2) Uani 1 1 d . . . . .
H34A H -0.105140 0.759396 0.419098 0.119 Uiso 1 1 calc R U . . .
H34B H -0.110391 0.643751 0.429851 0.119 Uiso 1 1 calc R U . . .
H34C H -0.104992 0.686326 0.351159 0.119 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
Cd1 O1 2.295(3) . ?
Cd1 O2 2.292(3) . ?
Cd1 O7 2.522(3) . ?
Cd1 O8 2.264(3) . ?
Cd1 O10 2.296(3) . ?
Cd1 O11 2.452(3) . ?
Cd1 N1 2.369(3) . ?
P1 O1 1.485(3) . ?
P1 O3 1.562(3) . ?
P1 O4 1.551(3) . ?
P1 C1 1.812(4) . ?
P2 O2 1.475(3) . ?
P2 O5 1.548(3) . ?
P2 O6 1.559(3) . ?
P2 C5 1.819(4) . ?
O3 C9 1.477(5) . ?
O4 C6 1.494(5) . ?
O5 C12 1.490(5) . ?
O6 C15 1.492(5) . ?
O7 N2 1.258(5) . ?
O8 N2 1.276(5) . ?
O9 N2 1.227(5) . ?
O10 N3 1.279(5) . ?
O11 N3 1.257(5) . ?
O12 N3 1.229(5) . ?
N1 C1 1.353(5) . ?
N1 C5 1.339(5) . ?
C1 C2 1.394(6) . ?
C2 H2 0.9500 . ?
C2 C3 1.388(6) . ?
C3 H3 0.9500 . ?
C3 C4 1.384(6) . ?
C4 H4 0.9500 . ?
C4 C5 1.385(6) . ?
C6 H6 1.0000 . ?
C6 C7 1.488(7) . ?
C6 C8 1.498(7) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 H9 1.0000 . ?
C9 C10 1.495(6) . ?
C9 C11 1.509(6) . ?
C10 H10A 0.9800 . ?
C10 H10B 0.9800 . ?
C10 H10C 0.9800 . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12 1.0000 . ?
C12 C13 1.502(6) . ?
C12 C14 1.512(6) . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C14 H14A 0.9800 . ?
C14 H14B 0.9800 . ?
C14 H14C 0.9800 . ?
C15 H15 1.0000 . ?
C15 C16 1.506(7) . ?
C15 C17 1.516(6) . ?
C16 H16A 0.9800 . ?
C16 H16B 0.9800 . ?
C16 H16C 0.9800 . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
Cd2 O13 2.292(3) . ?
Cd2 O14 2.313(3) . ?
Cd2 O19 2.446(3) . ?
Cd2 O20 2.293(3) . ?
Cd2 O22 2.273(3) . ?
Cd2 O23 2.528(3) . ?
Cd2 N4 2.351(3) . ?
P3 O13 1.483(3) . ?
P3 O15 1.555(3) . ?
P3 O16 1.553(3) . ?
P3 C18 1.815(4) . ?
P4 O14 1.478(3) . ?
P4 O17 1.564(3) . ?
P4 O18 1.550(3) . ?
P4 C22 1.820(4) . ?
O15 C26 1.485(5) . ?
O16 C23 1.485(5) . ?
O17 C32 1.484(6) . ?
O18 C29 1.488(5) . ?
O19 N5 1.266(5) . ?
O20 N5 1.275(5) . ?
O21 N5 1.222(5) . ?
O22 N6 1.288(5) . ?
O23 N6 1.260(5) . ?
O24 N6 1.217(5) . ?
N4 C18 1.356(5) . ?
N4 C22 1.337(5) . ?
C18 C19 1.386(6) . ?
C19 H19 0.9500 . ?
C19 C20 1.382(6) . ?
C20 H20 0.9500 . ?
C20 C21 1.398(6) . ?
C21 H21 0.9500 . ?
C21 C22 1.392(6) . ?
C23 H23 1.0000 . ?
C23 C24 1.504(6) . ?
C23 C25 1.500(6) . ?
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 H26 1.0000 . ?
C26 C27 1.503(6) . ?
C26 C28 1.494(6) . ?
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 H29 1.0000 . ?
C29 C30 1.510(6) . ?
C29 C31 1.491(7) . ?
C30 H30A 0.9800 . ?
C30 H30B 0.9800 . ?
C30 H30C 0.9800 . ?
C31 H31A 0.9800 . ?
C31 H31B 0.9800 . ?
C31 H31C 0.9800 . ?
C32 H32 1.0000 . ?
C32 C33 1.490(8) . ?
C32 C34 1.517(8) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C34 H34A 0.9800 . ?
C34 H34B 0.9800 . ?
C34 H34C 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
O1 Cd1 O7 83.13(11) . . ?
O1 Cd1 O10 104.62(11) . . ?
O1 Cd1 O11 87.88(10) . . ?
O1 Cd1 N1 76.55(11) . . ?
O2 Cd1 O1 151.42(10) . . ?
O2 Cd1 O7 89.82(10) . . ?
O2 Cd1 O10 99.39(12) . . ?
O2 Cd1 O11 93.91(10) . . ?
O2 Cd1 N1 75.16(11) . . ?
O8 Cd1 O1 104.00(11) . . ?
O8 Cd1 O2 93.64(11) . . ?
O8 Cd1 O7 53.52(11) . . ?
O8 Cd1 O10 83.91(11) . . ?
O8 Cd1 O11 138.03(11) . . ?
O8 Cd1 N1 136.07(11) . . ?
O10 Cd1 O7 137.04(10) . . ?
O10 Cd1 O11 54.12(10) . . ?
O10 Cd1 N1 139.33(11) . . ?
O11 Cd1 O7 167.35(10) . . ?
N1 Cd1 O7 83.62(11) . . ?
N1 Cd1 O11 85.66(11) . . ?
O1 P1 O3 113.57(17) . . ?
O1 P1 O4 116.69(17) . . ?
O1 P1 C1 110.85(17) . . ?
O3 P1 C1 107.56(18) . . ?
O4 P1 O3 104.13(16) . . ?
O4 P1 C1 103.14(17) . . ?
O2 P2 O5 117.01(17) . . ?
O2 P2 O6 113.67(16) . . ?
O2 P2 C5 109.67(18) . . ?
O5 P2 O6 105.27(16) . . ?
O5 P2 C5 101.14(17) . . ?
O6 P2 C5 109.19(18) . . ?
P1 O1 Cd1 117.34(16) . . ?
P2 O2 Cd1 120.15(16) . . ?
C9 O3 P1 121.6(2) . . ?
C6 O4 P1 121.0(3) . . ?
C12 O5 P2 122.4(2) . . ?
C15 O6 P2 121.2(3) . . ?
N2 O7 Cd1 88.6(2) . . ?
N2 O8 Cd1 100.3(2) . . ?
N3 O10 Cd1 97.7(2) . . ?
N3 O11 Cd1 91.0(2) . . ?
C1 N1 Cd1 119.8(3) . . ?
C5 N1 Cd1 121.3(3) . . ?
C5 N1 C1 118.7(3) . . ?
O7 N2 O8 117.6(4) . . ?
O9 N2 O7 122.8(4) . . ?
O9 N2 O8 119.6(4) . . ?
O11 N3 O10 117.2(4) . . ?
O12 N3 O10 121.0(4) . . ?
O12 N3 O11 121.8(4) . . ?
N1 C1 P1 112.5(3) . . ?
N1 C1 C2 121.9(4) . . ?
C2 C1 P1 125.6(3) . . ?
C1 C2 H2 120.8 . . ?
C3 C2 C1 118.4(4) . . ?
C3 C2 H2 120.8 . . ?
C2 C3 H3 120.1 . . ?
C4 C3 C2 119.7(4) . . ?
C4 C3 H3 120.1 . . ?
C3 C4 H4 120.8 . . ?
C3 C4 C5 118.4(4) . . ?
C5 C4 H4 120.8 . . ?
N1 C5 P2 112.3(3) . . ?
N1 C5 C4 122.8(4) . . ?
C4 C5 P2 124.9(3) . . ?
O4 C6 H6 109.7 . . ?
O4 C6 C8 107.8(4) . . ?
C7 C6 O4 106.2(4) . . ?
C7 C6 H6 109.7 . . ?
C7 C6 C8 113.5(4) . . ?
C8 C6 H6 109.7 . . ?
C6 C7 H7A 109.5 . . ?
C6 C7 H7B 109.5 . . ?
C6 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
O3 C9 H9 109.4 . . ?
O3 C9 C10 107.1(3) . . ?
O3 C9 C11 107.7(4) . . ?
C10 C9 H9 109.4 . . ?
C10 C9 C11 113.8(4) . . ?
C11 C9 H9 109.4 . . ?
C9 C10 H10A 109.5 . . ?
C9 C10 H10B 109.5 . . ?
C9 C10 H10C 109.5 . . ?
H10A C10 H10B 109.5 . . ?
H10A C10 H10C 109.5 . . ?
H10B C10 H10C 109.5 . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
O5 C12 H12 110.0 . . ?
O5 C12 C13 107.8(3) . . ?
O5 C12 C14 105.7(3) . . ?
C13 C12 H12 110.0 . . ?
C13 C12 C14 113.3(4) . . ?
C14 C12 H12 110.0 . . ?
C12 C13 H13A 109.5 . . ?
C12 C13 H13B 109.5 . . ?
C12 C13 H13C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C12 C14 H14A 109.5 . . ?
C12 C14 H14B 109.5 . . ?
C12 C14 H14C 109.5 . . ?
H14A C14 H14B 109.5 . . ?
H14A C14 H14C 109.5 . . ?
H14B C14 H14C 109.5 . . ?
O6 C15 H15 109.4 . . ?
O6 C15 C16 109.5(4) . . ?
O6 C15 C17 105.4(4) . . ?
C16 C15 H15 109.4 . . ?
C16 C15 C17 113.6(4) . . ?
C17 C15 H15 109.4 . . ?
C15 C16 H16A 109.5 . . ?
C15 C16 H16B 109.5 . . ?
C15 C16 H16C 109.5 . . ?
H16A C16 H16B 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C15 C17 H17A 109.5 . . ?
C15 C17 H17B 109.5 . . ?
C15 C17 H17C 109.5 . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
O13 Cd2 O14 151.76(10) . . ?
O13 Cd2 O19 91.97(11) . . ?
O13 Cd2 O20 106.55(11) . . ?
O13 Cd2 O23 88.41(11) . . ?
O13 Cd2 N4 76.17(11) . . ?
O14 Cd2 O19 89.01(11) . . ?
O14 Cd2 O23 84.75(11) . . ?
O14 Cd2 N4 75.68(11) . . ?
O19 Cd2 O23 167.38(10) . . ?
O20 Cd2 O14 96.88(11) . . ?
O20 Cd2 O19 54.32(10) . . ?
O20 Cd2 O23 137.33(10) . . ?
O20 Cd2 N4 141.49(11) . . ?
O22 Cd2 O13 105.39(11) . . ?
O22 Cd2 O14 92.38(11) . . ?
O22 Cd2 O19 138.00(11) . . ?
O22 Cd2 O20 83.89(11) . . ?
O22 Cd2 O23 53.47(11) . . ?
O22 Cd2 N4 133.40(12) . . ?
N4 Cd2 O19 87.47(11) . . ?
N4 Cd2 O23 80.37(11) . . ?
O13 P3 O15 116.31(17) . . ?
O13 P3 O16 117.08(17) . . ?
O13 P3 C18 108.92(18) . . ?
O15 P3 C18 107.53(18) . . ?
O16 P3 O15 98.52(15) . . ?
O16 P3 C18 107.64(18) . . ?
O14 P4 O17 114.14(17) . . ?
O14 P4 O18 116.96(18) . . ?
O14 P4 C22 109.91(19) . . ?
O17 P4 C22 108.74(19) . . ?
O18 P4 O17 104.17(18) . . ?
O18 P4 C22 101.99(18) . . ?
P3 O13 Cd2 120.18(17) . . ?
P4 O14 Cd2 119.52(16) . . ?
C26 O15 P3 123.0(2) . . ?
C23 O16 P3 121.8(3) . . ?
C32 O17 P4 122.1(3) . . ?
C29 O18 P4 122.2(3) . . ?
N5 O19 Cd2 90.8(2) . . ?
N5 O20 Cd2 97.7(2) . . ?
N6 O22 Cd2 100.3(2) . . ?
N6 O23 Cd2 89.1(3) . . ?
C18 N4 Cd2 119.8(3) . . ?
C22 N4 Cd2 121.3(3) . . ?
C22 N4 C18 118.8(3) . . ?
O19 N5 O20 117.1(4) . . ?
O21 N5 O19 121.9(4) . . ?
O21 N5 O20 121.0(4) . . ?
O23 N6 O22 116.9(4) . . ?
O24 N6 O22 120.4(4) . . ?
O24 N6 O23 122.7(4) . . ?
N4 C18 P3 114.3(3) . . ?
N4 C18 C19 121.1(4) . . ?
C19 C18 P3 124.6(3) . . ?
C18 C19 H19 119.9 . . ?
C20 C19 C18 120.1(4) . . ?
C20 C19 H19 119.9 . . ?
C19 C20 H20 120.6 . . ?
C19 C20 C21 118.8(4) . . ?
C21 C20 H20 120.6 . . ?
C20 C21 H21 121.0 . . ?
C22 C21 C20 117.9(4) . . ?
C22 C21 H21 121.0 . . ?
N4 C22 P4 113.4(3) . . ?
N4 C22 C21 123.2(4) . . ?
C21 C22 P4 123.3(3) . . ?
O16 C23 H23 109.6 . . ?
O16 C23 C24 105.4(4) . . ?
O16 C23 C25 108.6(4) . . ?
C24 C23 H23 109.6 . . ?
C25 C23 H23 109.6 . . ?
C25 C23 C24 113.8(4) . . ?
C23 C24 H24A 109.5 . . ?
C23 C24 H24B 109.5 . . ?
C23 C24 H24C 109.5 . . ?
H24A C24 H24B 109.5 . . ?
H24A C24 H24C 109.5 . . ?
H24B C24 H24C 109.5 . . ?
C23 C25 H25A 109.5 . . ?
C23 C25 H25B 109.5 . . ?
C23 C25 H25C 109.5 . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
O15 C26 H26 110.1 . . ?
O15 C26 C27 106.9(4) . . ?
O15 C26 C28 106.0(3) . . ?
C27 C26 H26 110.1 . . ?
C28 C26 H26 110.1 . . ?
C28 C26 C27 113.5(4) . . ?
C26 C27 H27A 109.5 . . ?
C26 C27 H27B 109.5 . . ?
C26 C27 H27C 109.5 . . ?
H27A C27 H27B 109.5 . . ?
H27A C27 H27C 109.5 . . ?
H27B C27 H27C 109.5 . . ?
C26 C28 H28A 109.5 . . ?
C26 C28 H28B 109.5 . . ?
C26 C28 H28C 109.5 . . ?
H28A C28 H28B 109.5 . . ?
H28A C28 H28C 109.5 . . ?
H28B C28 H28C 109.5 . . ?
O18 C29 H29 109.6 . . ?
O18 C29 C30 107.1(3) . . ?
O18 C29 C31 106.7(4) . . ?
C30 C29 H29 109.6 . . ?
C31 C29 H29 109.6 . . ?
C31 C29 C30 114.2(4) . . ?
C29 C30 H30A 109.5 . . ?
C29 C30 H30B 109.5 . . ?
C29 C30 H30C 109.5 . . ?
H30A C30 H30B 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C29 C31 H31A 109.5 . . ?
C29 C31 H31B 109.5 . . ?
C29 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
O17 C32 H32 109.5 . . ?
O17 C32 C33 108.0(4) . . ?
O17 C32 C34 105.8(5) . . ?
C33 C32 H32 109.5 . . ?
C33 C32 C34 114.4(5) . . ?
C34 C32 H32 109.5 . . ?
C32 C33 H33A 109.5 . . ?
C32 C33 H33B 109.5 . . ?
C32 C33 H33C 109.5 . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C32 C34 H34A 109.5 . . ?
C32 C34 H34B 109.5 . . ?
C32 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 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
Cd1 O7 N2 O8 -2.3(4) . . . . ?
Cd1 O7 N2 O9 178.8(4) . . . . ?
Cd1 O8 N2 O7 2.6(4) . . . . ?
Cd1 O8 N2 O9 -178.5(3) . . . . ?
Cd1 O10 N3 O11 -0.3(4) . . . . ?
Cd1 O10 N3 O12 178.8(4) . . . . ?
Cd1 O11 N3 O10 0.2(4) . . . . ?
Cd1 O11 N3 O12 -178.8(4) . . . . ?
Cd1 N1 C1 P1 -7.9(4) . . . . ?
Cd1 N1 C1 C2 172.5(3) . . . . ?
Cd1 N1 C5 P2 9.0(4) . . . . ?
Cd1 N1 C5 C4 -173.1(3) . . . . ?
P1 O3 C9 C10 -132.3(3) . . . . ?
P1 O3 C9 C11 104.9(4) . . . . ?
P1 O4 C6 C7 -144.9(4) . . . . ?
P1 O4 C6 C8 93.2(4) . . . . ?
P1 C1 C2 C3 -178.2(3) . . . . ?
P2 O5 C12 C13 87.0(4) . . . . ?
P2 O5 C12 C14 -151.6(3) . . . . ?
P2 O6 C15 C16 -74.3(4) . . . . ?
P2 O6 C15 C17 163.1(3) . . . . ?
O1 P1 O3 C9 42.9(3) . . . . ?
O1 P1 O4 C6 29.4(4) . . . . ?
O1 P1 C1 N1 17.3(4) . . . . ?
O1 P1 C1 C2 -163.2(4) . . . . ?
O2 P2 O5 C12 -43.9(4) . . . . ?
O2 P2 O6 C15 -31.7(4) . . . . ?
O2 P2 C5 N1 -13.0(3) . . . . ?
O2 P2 C5 C4 169.1(4) . . . . ?
O3 P1 O1 Cd1 -140.01(16) . . . . ?
O3 P1 O4 C6 -96.6(3) . . . . ?
O3 P1 C1 N1 142.0(3) . . . . ?
O3 P1 C1 C2 -38.4(4) . . . . ?
O4 P1 O1 Cd1 98.8(2) . . . . ?
O4 P1 O3 C9 170.9(3) . . . . ?
O4 P1 C1 N1 -108.3(3) . . . . ?
O4 P1 C1 C2 71.2(4) . . . . ?
O5 P2 O2 Cd1 -102.8(2) . . . . ?
O5 P2 O6 C15 -161.0(3) . . . . ?
O5 P2 C5 N1 111.2(3) . . . . ?
O5 P2 C5 C4 -66.7(4) . . . . ?
O6 P2 O2 Cd1 134.06(17) . . . . ?
O6 P2 O5 C12 83.5(3) . . . . ?
O6 P2 C5 N1 -138.1(3) . . . . ?
O6 P2 C5 C4 44.0(4) . . . . ?
N1 C1 C2 C3 1.3(6) . . . . ?
C1 P1 O1 Cd1 -18.8(2) . . . . ?
C1 P1 O3 C9 -80.1(3) . . . . ?
C1 P1 O4 C6 151.1(3) . . . . ?
C1 N1 C5 P2 -176.7(3) . . . . ?
C1 N1 C5 C4 1.2(6) . . . . ?
C1 C2 C3 C4 -0.1(6) . . . . ?
C2 C3 C4 C5 -0.6(6) . . . . ?
C3 C4 C5 P2 177.6(3) . . . . ?
C3 C4 C5 N1 0.0(6) . . . . ?
C5 P2 O2 Cd1 11.5(2) . . . . ?
C5 P2 O5 C12 -162.9(3) . . . . ?
C5 P2 O6 C15 91.1(3) . . . . ?
C5 N1 C1 P1 177.7(3) . . . . ?
C5 N1 C1 C2 -1.9(6) . . . . ?
Cd2 O19 N5 O20 1.9(4) . . . . ?
Cd2 O19 N5 O21 -177.9(4) . . . . ?
Cd2 O20 N5 O19 -2.1(4) . . . . ?
Cd2 O20 N5 O21 177.7(4) . . . . ?
Cd2 O22 N6 O23 5.2(4) . . . . ?
Cd2 O22 N6 O24 -175.0(4) . . . . ?
Cd2 O23 N6 O22 -4.6(4) . . . . ?
Cd2 O23 N6 O24 175.6(4) . . . . ?
Cd2 N4 C18 P3 -3.0(4) . . . . ?
Cd2 N4 C18 C19 176.5(3) . . . . ?
Cd2 N4 C22 P4 5.0(4) . . . . ?
Cd2 N4 C22 C21 -175.9(3) . . . . ?
P3 O15 C26 C27 108.6(4) . . . . ?
P3 O15 C26 C28 -130.0(3) . . . . ?
P3 O16 C23 C24 -137.7(3) . . . . ?
P3 O16 C23 C25 100.0(4) . . . . ?
P3 C18 C19 C20 178.6(3) . . . . ?
P4 O17 C32 C33 -93.7(5) . . . . ?
P4 O17 C32 C34 143.4(4) . . . . ?
P4 O18 C29 C30 97.1(4) . . . . ?
P4 O18 C29 C31 -140.2(3) . . . . ?
O13 P3 O15 C26 42.6(4) . . . . ?
O13 P3 O16 C23 -57.2(4) . . . . ?
O13 P3 C18 N4 7.4(4) . . . . ?
O13 P3 C18 C19 -172.1(4) . . . . ?
O14 P4 O17 C32 -42.5(4) . . . . ?
O14 P4 O18 C29 -45.3(4) . . . . ?
O14 P4 C22 N4 -4.8(4) . . . . ?
O14 P4 C22 C21 176.1(4) . . . . ?
O15 P3 O13 Cd2 -130.30(17) . . . . ?
O15 P3 O16 C23 177.3(3) . . . . ?
O15 P3 C18 N4 134.3(3) . . . . ?
O15 P3 C18 C19 -45.3(4) . . . . ?
O16 P3 O13 Cd2 113.69(19) . . . . ?
O16 P3 O15 C26 168.6(3) . . . . ?
O16 P3 C18 N4 -120.5(3) . . . . ?
O16 P3 C18 C19 60.0(4) . . . . ?
O17 P4 O14 Cd2 125.01(19) . . . . ?
O17 P4 O18 C29 81.7(3) . . . . ?
O17 P4 C22 N4 -130.5(3) . . . . ?
O17 P4 C22 C21 50.5(4) . . . . ?
O18 P4 O14 Cd2 -113.06(19) . . . . ?
O18 P4 O17 C32 -171.2(3) . . . . ?
O18 P4 C22 N4 119.9(3) . . . . ?
O18 P4 C22 C21 -59.1(4) . . . . ?
N4 C18 C19 C20 -0.9(6) . . . . ?
C18 P3 O13 Cd2 -8.7(2) . . . . ?
C18 P3 O15 C26 -79.8(3) . . . . ?
C18 P3 O16 C23 65.8(3) . . . . ?
C18 N4 C22 P4 -179.2(3) . . . . ?
C18 N4 C22 C21 -0.2(6) . . . . ?
C18 C19 C20 C21 0.5(6) . . . . ?
C19 C20 C21 C22 0.0(6) . . . . ?
C20 C21 C22 P4 178.8(3) . . . . ?
C20 C21 C22 N4 -0.2(6) . . . . ?
C22 P4 O14 Cd2 2.5(3) . . . . ?
C22 P4 O17 C32 80.7(4) . . . . ?
C22 P4 O18 C29 -165.2(3) . . . . ?
C22 N4 C18 P3 -178.8(3) . . . . ?
C22 N4 C18 C19 0.7(6) . . . . ?

_olex2_submission_special_instructions 'No special instructions were received'
