#------------------------------------------------------------------------------
#$Date: 2024-05-05 05:53:33 +0300 (Sun, 05 May 2024) $
#$Revision: 291630 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/71/54/7715492.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7715492
loop_
_publ_author_name
'Duneş, Gabriel'
'Chapple, Peter M.'
'Kahlal, Samia'
'Roisnel, Thierry'
'Carpentier, Jean-François'
'Saillard, Jean-Yves'
'Sarazin, Yann'
_publ_section_title
;
 Barium phosphidoboranes and related calcium complexes.
;
_journal_issue                   16
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6892
_journal_page_last               6905
_journal_paper_doi               10.1039/d4dt00487f
_journal_volume                  53
_journal_year                    2024
_chemical_absolute_configuration rm/ad/rmad/syn/unk/.
_chemical_compound_source        'synthesis as described'
_chemical_formula_moiety         'C62 H82 B2 Ca N3 O P'
_chemical_formula_sum            'C62 H82 B2 Ca N3 O P'
_chemical_formula_weight         977.97
_space_group_crystal_system      monoclinic
_space_group_IT_number           4
_space_group_name_Hall           'P 2yb'
_space_group_name_H-M_alt        'P 1 21 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_update_record
;
2024-03-18 deposited with the CCDC.	2024-03-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.281(3)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.0239(10)
_cell_length_b                   12.5202(9)
_cell_length_c                   18.2775(12)
_cell_measurement_reflns_used    7029
_cell_measurement_temperature    299(2)
_cell_measurement_theta_max      27.4174
_cell_measurement_theta_min      2.2708
_cell_measurement_wavelength     0.710730
_cell_volume                     2941.3(4)
_computing_cell_refinement       'Bruker APEX2 (Bruker, 2014)'
_computing_data_collection       'Bruker APEX2 (Bruker, 2014)'
_computing_data_reduction        'Bruker APEX2 (Bruker, 2014)'
_computing_molecular_graphics
;
   'SXGRAPH (L. Farrugia, 1999), Mercury (CSD, 2020)'
;
_computing_publication_material
'CRYSCALC (T. Roisnel, local program, ver. 2024)'
_computing_structure_refinement  'SHELXL-2019_2 (Sheldrick, 2019)'
_computing_structure_solution    'SHELXT 2018_2 (Sheldrick, 2018)'
_diffrn_ambient_temperature      299(2)
_diffrn_detector                 'CCD plate'
_diffrn_detector_area_resol_mean 8.33
_diffrn_measured_fraction_theta_full 0.996
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measurement_device_type  'APEXII, Bruker-AXS'
_diffrn_measurement_method       'CCD rotation images, thin slices'
_diffrn_orient_matrix_UB_11      0.0154523
_diffrn_orient_matrix_UB_12      -0.0446245
_diffrn_orient_matrix_UB_13      0.0458316
_diffrn_orient_matrix_UB_21      0.0761698
_diffrn_orient_matrix_UB_22      0.0120485
_diffrn_orient_matrix_UB_23      0.0012680
_diffrn_orient_matrix_UB_31      -0.0035030
_diffrn_orient_matrix_UB_32      0.0651371
_diffrn_orient_matrix_UB_33      0.0311641
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_source         'fine-focus sealed tube'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0228
_diffrn_reflns_av_unetI/netI     0.0465
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       12
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       16
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_number            15470
_diffrn_reflns_theta_full        25.242
_diffrn_reflns_theta_max         27.505
_diffrn_reflns_theta_min         2.271
_diffrn_source_current           30.
_diffrn_source_power             1500.0
_diffrn_source_voltage           50.
_exptl_absorpt_coefficient_mu    0.175
_exptl_absorpt_correction_T_max  0.978
_exptl_absorpt_correction_T_min  0.909
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
  [Sheldrick, G.M. (2014). SADABS Bruker AXS Inc., Madison, Wisconsin, USA]
;
_exptl_crystal_colour            yellow
_exptl_crystal_density_diffrn    1.104
_exptl_crystal_description       prism
_exptl_crystal_F_000             1056
_exptl_crystal_size_max          0.330
_exptl_crystal_size_mid          0.270
_exptl_crystal_size_min          0.130
_refine_diff_density_max         0.328
_refine_diff_density_min         -0.286
_refine_diff_density_rms         0.044
_refine_ls_abs_structure_details
;
Flack x determined using 2986 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   -0.009(16)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   0.999
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     716
_refine_ls_number_reflns         10613
_refine_ls_number_restraints     79
_refine_ls_restrained_S_all      1.017
_refine_ls_R_factor_all          0.0483
_refine_ls_R_factor_gt           0.0412
_refine_ls_shift/su_max          0.003
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0472P)²+0.7797P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.0933
_refine_ls_wR_factor_ref         0.0976
_reflns_Friedel_coverage         0.509
_reflns_Friedel_fraction_full    0.614
_reflns_Friedel_fraction_max     0.555
_reflns_number_gt                9566
_reflns_number_total             10613
_reflns_threshold_expression     >2sigma(I)
_cod_data_source_file            d4dt00487f2.cif
_cod_data_source_block           4
_cod_depositor_comments
'Adding full bibliography for 7715491--7715494.cif.'
_cod_original_sg_symbol_H-M      'P 21'
_cod_database_code               7715492
loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, y+1/2, -z'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
Ca1 Ca 0.39246(4) 0.47928(4) 0.22839(3) 0.01885(12) Uani 1 1 d . . . . .
P1 P 0.44173(6) 0.20939(6) 0.18598(4) 0.02442(17) Uani 1 1 d . . . . .
B1 B 0.4168(3) 0.3224(3) 0.11192(19) 0.0238(7) Uani 1 1 d D . . . .
HB1A H 0.422(2) 0.297(3) 0.0601(9) 0.029 Uiso 1 1 d D U . . .
HB1B H 0.4730(19) 0.383(2) 0.1287(16) 0.029 Uiso 1 1 d D U . . .
HB1C H 0.3342(15) 0.361(3) 0.1233(17) 0.029 Uiso 1 1 d D U . . .
B2 B 0.4500(3) 0.2713(3) 0.28389(18) 0.0262(7) Uani 1 1 d D . . . .
HB2A H 0.466(2) 0.212(2) 0.3310(13) 0.031 Uiso 1 1 d D U . . .
HB2B H 0.3708(14) 0.308(3) 0.2866(17) 0.031 Uiso 1 1 d D U . . .
HB2C H 0.508(3) 0.335(3) 0.2850(17) 0.031 Uiso 1 1 d . U . . .
C3 C 0.5613(2) 0.1375(3) 0.17719(15) 0.0261(7) Uani 1 1 d . . . . .
C4 C 0.5599(3) 0.0393(3) 0.14121(19) 0.0345(8) Uani 1 1 d . . . . .
H4 H 0.496622 0.008606 0.121033 0.041 Uiso 1 1 calc R U . . .
C5 C 0.6526(3) -0.0134(3) 0.13515(19) 0.0422(8) Uani 1 1 d . . . . .
H5 H 0.650945 -0.078386 0.110348 0.051 Uiso 1 1 calc R U . . .
C6 C 0.7463(3) 0.0309(3) 0.1659(2) 0.0413(9) Uani 1 1 d . . . . .
H6 H 0.808081 -0.004918 0.163068 0.050 Uiso 1 1 calc R U . . .
C7 C 0.7485(3) 0.1290(3) 0.2011(2) 0.0424(9) Uani 1 1 d . . . . .
H7 H 0.811774 0.159709 0.221168 0.051 Uiso 1 1 calc R U . . .
C8 C 0.6559(2) 0.1816(3) 0.20643(18) 0.0339(8) Uani 1 1 d . . . . .
H8 H 0.657909 0.247463 0.230099 0.041 Uiso 1 1 calc R U . . .
C9 C 0.3415(2) 0.1063(3) 0.17063(16) 0.0260(6) Uani 1 1 d . . . . .
C10 C 0.2646(2) 0.1088(3) 0.10903(16) 0.0296(7) Uani 1 1 d . . . . .
H10 H 0.263702 0.163283 0.074361 0.035 Uiso 1 1 calc R U . . .
C11 C 0.1888(3) 0.0303(3) 0.09881(19) 0.0394(8) Uani 1 1 d . . . . .
H11 H 0.137646 0.032074 0.056987 0.047 Uiso 1 1 calc R U . . .
C12 C 0.1884(3) -0.0503(3) 0.1499(2) 0.0411(9) Uani 1 1 d . . . . .
H12 H 0.136860 -0.102364 0.142999 0.049 Uiso 1 1 calc R U . . .
C13 C 0.2655(3) -0.0532(3) 0.21159(19) 0.0374(8) Uani 1 1 d . . . . .
H13 H 0.265924 -0.107495 0.246333 0.045 Uiso 1 1 calc R U . . .
C14 C 0.3414(3) 0.0240(3) 0.22161(17) 0.0330(7) Uani 1 1 d . . . . .
H14 H 0.393270 0.021097 0.262981 0.040 Uiso 1 1 calc R U . . .
N15 N 0.35561(17) 0.62425(19) 0.30474(12) 0.0183(5) Uani 1 1 d . . . . .
N21 N 0.57552(18) 0.55308(19) 0.27105(12) 0.0196(5) Uani 1 1 d . . . . .
C22 C 0.6680(2) 0.4948(2) 0.25847(15) 0.0213(6) Uani 1 1 d . . . . .
C23 C 0.6997(2) 0.5005(2) 0.18869(15) 0.0249(6) Uani 1 1 d . . . . .
C24 C 0.7915(2) 0.4465(3) 0.18020(18) 0.0341(8) Uani 1 1 d . . . . .
H24 H 0.813989 0.447884 0.134423 0.041 Uiso 1 1 calc R U . . .
C25 C 0.8492(2) 0.3915(3) 0.23804(19) 0.0331(7) Uani 1 1 d . . . . .
H25 H 0.910563 0.357620 0.231335 0.040 Uiso 1 1 calc R U . . .
C26 C 0.8161(2) 0.3868(3) 0.30553(18) 0.0309(7) Uani 1 1 d . . . . .
H26 H 0.855359 0.349224 0.344157 0.037 Uiso 1 1 calc R U . . .
C27 C 0.7244(2) 0.4373(2) 0.31744(16) 0.0229(6) Uani 1 1 d . . . . .
C28 C 0.6431(3) 0.5682(3) 0.12668(17) 0.0324(7) Uani 1 1 d . . . . .
H28 H 0.571902 0.578669 0.136247 0.039 Uiso 1 1 calc R U . . .
C29 C 0.6938(4) 0.6777(3) 0.1264(2) 0.0534(11) Uani 1 1 d . . . . .
H29A H 0.763770 0.669857 0.116818 0.080 Uiso 1 1 calc R U . . .
H29B H 0.694863 0.711184 0.173761 0.080 Uiso 1 1 calc R U . . .
H29C H 0.654811 0.721131 0.088431 0.080 Uiso 1 1 calc R U . . .
C30 C 0.6364(3) 0.5155(3) 0.05058(18) 0.0453(10) Uani 1 1 d . . . . .
H30A H 0.705247 0.503698 0.039872 0.068 Uiso 1 1 calc R U . . .
H30B H 0.598886 0.561363 0.013448 0.068 Uiso 1 1 calc R U . . .
H30C H 0.600722 0.448396 0.050630 0.068 Uiso 1 1 calc R U . . .
C31 C 0.6906(2) 0.4296(3) 0.39329(16) 0.0274(7) Uani 1 1 d . . . . .
H31 H 0.617159 0.450315 0.387331 0.033 Uiso 1 1 calc R U . . .
C32 C 0.6994(3) 0.3156(3) 0.42385(18) 0.0366(8) Uani 1 1 d . . . . .
H32A H 0.667075 0.266943 0.386492 0.055 Uiso 1 1 calc R U . . .
H32B H 0.665301 0.311104 0.466537 0.055 Uiso 1 1 calc R U . . .
H32C H 0.771510 0.297115 0.437680 0.055 Uiso 1 1 calc R U . . .
C33 C 0.7519(3) 0.5070(3) 0.44876(17) 0.0363(8) Uani 1 1 d . . . . .
H33A H 0.825055 0.493356 0.451829 0.055 Uiso 1 1 calc R U . . .
H33B H 0.732142 0.496958 0.496660 0.055 Uiso 1 1 calc R U . . .
H33C H 0.737104 0.579070 0.432572 0.055 Uiso 1 1 calc R U . . .
C34 C 0.5992(2) 0.6396(2) 0.30785(15) 0.0208(6) Uani 1 1 d . . . . .
H34 H 0.669483 0.657139 0.315995 0.025 Uiso 1 1 calc R U . . .
C35 C 0.5316(2) 0.7135(2) 0.33845(14) 0.0201(6) Uani 1 1 d . . . . .
C36 C 0.5814(2) 0.8011(2) 0.37604(15) 0.0224(6) Uani 1 1 d . . . . .
H36 H 0.653048 0.806397 0.378293 0.027 Uiso 1 1 calc R U . . .
C37 C 0.5319(2) 0.8818(2) 0.41064(15) 0.0214(6) Uani 1 1 d . . . . .
C38 C 0.4242(2) 0.8731(2) 0.40526(15) 0.0214(6) Uani 1 1 d . . . . .
H38 H 0.387290 0.925937 0.425567 0.026 Uiso 1 1 calc R U . . .
C39 C 0.3715(2) 0.7860(2) 0.36981(14) 0.0192(6) Uani 1 1 d . . . . .
C40 C 0.4227(2) 0.7033(2) 0.33616(13) 0.0181(5) Uani 1 1 d . . . . .
C41 C 0.5956(2) 0.9705(3) 0.45459(16) 0.0285(6) Uani 1 1 d . . . . .
C42 C 0.6690(3) 1.0226(3) 0.4066(2) 0.0473(10) Uani 1 1 d . . . . .
H42A H 0.628482 1.057432 0.364802 0.071 Uiso 1 1 calc R U . . .
H42B H 0.711744 0.968612 0.389417 0.071 Uiso 1 1 calc R U . . .
H42C H 0.712389 1.074162 0.435629 0.071 Uiso 1 1 calc R U . . .
C43 C 0.6603(3) 0.9203(3) 0.5231(2) 0.0587(12) Uani 1 1 d . . . . .
H43A H 0.701526 0.974505 0.551067 0.088 Uiso 1 1 calc R U . . .
H43B H 0.705284 0.866704 0.507948 0.088 Uiso 1 1 calc R U . . .
H43C H 0.614898 0.888161 0.553242 0.088 Uiso 1 1 calc R U . . .
C44 C 0.5274(3) 1.0578(3) 0.47894(19) 0.0348(8) Uani 1 1 d . . . . .
H44A H 0.482692 1.027650 0.510441 0.052 Uiso 1 1 calc R U . . .
H44B H 0.485986 1.089060 0.436109 0.052 Uiso 1 1 calc R U . . .
H44C H 0.570578 1.111700 0.505641 0.052 Uiso 1 1 calc R U . . .
N51 N 0.19832(17) 0.44409(19) 0.23326(12) 0.0203(5) Uani 1 1 d . . . . .
C52 C 0.1422(2) 0.3494(2) 0.20352(15) 0.0218(6) Uani 1 1 d . . . . .
C53 C 0.1263(2) 0.2658(2) 0.25134(16) 0.0239(6) Uani 1 1 d . . . . .
C54 C 0.0623(2) 0.1818(3) 0.22229(18) 0.0312(7) Uani 1 1 d . . . . .
H54 H 0.051853 0.124761 0.252867 0.037 Uiso 1 1 calc R U . . .
C55 C 0.0141(2) 0.1809(3) 0.14934(19) 0.0374(8) Uani 1 1 d . . . . .
H55 H -0.029937 0.125007 0.131489 0.045 Uiso 1 1 calc R U . . .
C56 C 0.0317(2) 0.2643(3) 0.10270(17) 0.0361(8) Uani 1 1 d . . . . .
H56 H -0.000510 0.263253 0.053435 0.043 Uiso 1 1 calc R U . . .
C57 C 0.0961(2) 0.3490(3) 0.12811(16) 0.0279(7) Uani 1 1 d . . . . .
C58 C 0.1706(2) 0.2681(3) 0.33368(16) 0.0268(7) Uani 1 1 d . . . . .
H58 H 0.224554 0.323352 0.341366 0.032 Uiso 1 1 calc R U . . .
C59 C 0.2205(3) 0.1630(3) 0.3627(2) 0.0424(9) Uani 1 1 d . . . . .
H59A H 0.168280 0.108282 0.358725 0.064 Uiso 1 1 calc R U . . .
H59B H 0.251563 0.171378 0.413666 0.064 Uiso 1 1 calc R U . . .
H59C H 0.273004 0.143298 0.333915 0.064 Uiso 1 1 calc R U . . .
C60 C 0.0854(3) 0.2998(3) 0.37884(18) 0.0424(9) Uani 1 1 d . . . . .
H60A H 0.058090 0.368703 0.362948 0.064 Uiso 1 1 calc R U . . .
H60B H 0.114415 0.302545 0.430526 0.064 Uiso 1 1 calc R U . . .
H60C H 0.030399 0.247913 0.371218 0.064 Uiso 1 1 calc R U . . .
C61 C 0.1125(2) 0.4423(3) 0.07754(17) 0.0357(8) Uani 1 1 d . . . . .
H61 H 0.178451 0.476630 0.098312 0.043 Uiso 1 1 calc R U . . .
C62 C 0.1212(3) 0.4065(4) -0.00142(18) 0.0552(12) Uani 1 1 d . . . . .
H62A H 0.172604 0.351247 0.000477 0.083 Uiso 1 1 calc R U . . .
H62B H 0.141159 0.466206 -0.028952 0.083 Uiso 1 1 calc R U . . .
H62C H 0.055113 0.379709 -0.025260 0.083 Uiso 1 1 calc R U . . .
C63 C 0.0261(3) 0.5258(4) 0.0767(2) 0.0553(12) Uani 1 1 d . . . . .
H63A H -0.040085 0.493549 0.058838 0.083 Uiso 1 1 calc R U . . .
H63B H 0.037759 0.583829 0.044646 0.083 Uiso 1 1 calc R U . . .
H63C H 0.026473 0.552394 0.125993 0.083 Uiso 1 1 calc R U . . .
C64 C 0.1379(2) 0.5088(2) 0.26020(15) 0.0229(6) Uani 1 1 d . . . . .
H64 H 0.068891 0.487025 0.255245 0.027 Uiso 1 1 calc R U . . .
C65 C 0.1599(2) 0.6097(2) 0.29678(15) 0.0220(6) Uani 1 1 d . . . . .
C66 C 0.0726(2) 0.6643(3) 0.31495(17) 0.0271(7) Uani 1 1 d . . . . .
H66 H 0.007717 0.632738 0.301455 0.032 Uiso 1 1 calc R U . . .
C67 C 0.0767(2) 0.7615(3) 0.35139(17) 0.0273(7) Uani 1 1 d . . . . .
C68 C 0.1744(2) 0.8076(2) 0.37312(16) 0.0255(6) Uani 1 1 d . . . . .
H68 H 0.180427 0.872261 0.398465 0.031 Uiso 1 1 calc R U . . .
C69 C 0.2633(2) 0.7562(2) 0.35666(15) 0.0214(6) Uani 1 1 d . . . . .
C70 C 0.2585(2) 0.6582(2) 0.31740(14) 0.0187(6) Uani 1 1 d . . . . .
C71A C -0.0245(2) 0.8162(3) 0.3653(2) 0.0369(8) Uani 0.744(8) 1 d . . P A 1
C72A C -0.0838(5) 0.8533(6) 0.2948(3) 0.0609(18) Uani 0.744(8) 1 d . U P A 1
H72A H -0.095833 0.794473 0.260790 0.091 Uiso 0.744(8) 1 calc R U P A 1
H72B H -0.149234 0.881976 0.303166 0.091 Uiso 0.744(8) 1 calc R U P A 1
H72C H -0.045007 0.907751 0.274247 0.091 Uiso 0.744(8) 1 calc R U P A 1
C73A C -0.0037(4) 0.9084(4) 0.4212(3) 0.0473(15) Uani 0.744(8) 1 d . U P A 1
H73A H 0.035101 0.882205 0.466805 0.071 Uiso 0.744(8) 1 calc R U P A 1
H73B H 0.035543 0.963115 0.401399 0.071 Uiso 0.744(8) 1 calc R U P A 1
H73C H -0.068684 0.937340 0.430318 0.071 Uiso 0.744(8) 1 calc R U P A 1
C74A C -0.0893(4) 0.7348(4) 0.4037(3) 0.0425(14) Uani 0.744(8) 1 d . U P A 1
H74A H -0.049115 0.711567 0.449675 0.064 Uiso 0.744(8) 1 calc R U P A 1
H74B H -0.152041 0.768412 0.413325 0.064 Uiso 0.744(8) 1 calc R U P A 1
H74C H -0.106649 0.674242 0.371888 0.064 Uiso 0.744(8) 1 calc R U P A 1
C71B C -0.0245(2) 0.8162(3) 0.3653(2) 0.0369(8) Uani 0.256(8) 1 d . . P A 2
C72B C -0.0180(19) 0.939(2) 0.3485(14) 0.092(8) Uani 0.256(8) 1 d . U P A 2
H72D H 0.000923 0.948635 0.300332 0.138 Uiso 0.256(8) 1 calc R U P A 2
H72E H -0.084402 0.971433 0.349791 0.138 Uiso 0.256(8) 1 calc R U P A 2
H72F H 0.033523 0.971445 0.385238 0.138 Uiso 0.256(8) 1 calc R U P A 2
C73B C -0.0498(19) 0.789(2) 0.4296(13) 0.087(7) Uani 0.256(8) 1 d . U P A 2
H73D H -0.112969 0.824808 0.436008 0.130 Uiso 0.256(8) 1 calc R U P A 2
H73E H -0.059790 0.713303 0.430992 0.130 Uiso 0.256(8) 1 calc R U P A 2
H73F H 0.005036 0.809765 0.468644 0.130 Uiso 0.256(8) 1 calc R U P A 2
C74B C -0.1183(13) 0.7875(16) 0.2974(9) 0.053(5) Uani 0.256(8) 1 d . U P A 2
H74D H -0.098172 0.807862 0.251120 0.080 Uiso 0.256(8) 1 calc R U P A 2
H74E H -0.131840 0.712112 0.297192 0.080 Uiso 0.256(8) 1 calc R U P A 2
H74F H -0.180072 0.825675 0.304083 0.080 Uiso 0.256(8) 1 calc R U P A 2
O81A O 0.36459(19) 0.60301(18) 0.12667(11) 0.0338(5) Uani 0.357(11) 1 d . . P B
1
C82A C 0.3574(3) 0.5869(3) 0.04714(16) 0.0341(8) Uani 0.357(11) 1 d . . P B 1
H82A H 0.289032 0.560473 0.025960 0.041 Uiso 0.357(11) 1 calc R U P B 1
H82B H 0.409313 0.535952 0.036719 0.041 Uiso 0.357(11) 1 calc R U P B 1
C83A C 0.3762(10) 0.6926(8) 0.0166(5) 0.036(3) Uani 0.357(11) 1 d . U P B 1
H83A H 0.449499 0.710837 0.026015 0.043 Uiso 0.357(11) 1 calc R U P B 1
H83B H 0.351156 0.695679 -0.036255 0.043 Uiso 0.357(11) 1 calc R U P B 1
C84A C 0.3154(13) 0.7629(12) 0.0579(7) 0.059(4) Uani 0.357(11) 1 d . U P B 1
H84A H 0.243043 0.765615 0.034507 0.070 Uiso 0.357(11) 1 calc R U P B 1
H84B H 0.343523 0.834820 0.061323 0.070 Uiso 0.357(11) 1 calc R U P B 1
C85A C 0.3268(10) 0.7096(9) 0.1353(5) 0.032(2) Uani 0.357(11) 1 d . U P B 1
H85A H 0.375652 0.749182 0.170981 0.038 Uiso 0.357(11) 1 calc R U P B 1
H85B H 0.260228 0.707424 0.152584 0.038 Uiso 0.357(11) 1 calc R U P B 1
O81B O 0.36459(19) 0.60301(18) 0.12667(11) 0.0338(5) Uani 0.643(11) 1 d . . P B
2
C82B C 0.3574(3) 0.5869(3) 0.04714(16) 0.0341(8) Uani 0.643(11) 1 d . . P B 2
H82C H 0.308790 0.530015 0.030091 0.041 Uiso 0.643(11) 1 calc R U P B 2
H82D H 0.424856 0.569066 0.034435 0.041 Uiso 0.643(11) 1 calc R U P B 2
C83B C 0.3190(6) 0.6927(5) 0.0134(3) 0.0445(18) Uani 0.643(11) 1 d . U P B 2
H83C H 0.244119 0.699089 0.009404 0.053 Uiso 0.643(11) 1 calc R U P B 2
H83D H 0.338708 0.702571 -0.035089 0.053 Uiso 0.643(11) 1 calc R U P B 2
C84B C 0.3766(6) 0.7730(5) 0.0710(3) 0.0388(16) Uani 0.643(11) 1 d . U P B 2
H84C H 0.446594 0.786704 0.061623 0.047 Uiso 0.643(11) 1 calc R U P B 2
H84D H 0.339188 0.840209 0.069640 0.047 Uiso 0.643(11) 1 calc R U P B 2
C85B C 0.3785(6) 0.7193(5) 0.1426(3) 0.0346(15) Uani 0.643(11) 1 d . U P B 2
H85C H 0.322839 0.745772 0.167105 0.042 Uiso 0.643(11) 1 calc R U P B 2
H85D H 0.444329 0.732132 0.174613 0.042 Uiso 0.643(11) 1 calc R U P B 2
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'
B B 0.0013 0.0007 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Ca Ca 0.2262 0.3064 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.1023 0.0942 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N15 Ca1 O81A 86.71(7) . . ?
N15 Ca1 O81B 86.71(7) . . ?
N15 Ca1 N21 79.18(7) . . ?
O81A Ca1 N21 91.15(8) . . ?
O81B Ca1 N21 91.15(8) . . ?
N15 Ca1 N51 79.58(8) . . ?
O81A Ca1 N51 96.32(8) . . ?
O81B Ca1 N51 96.32(8) . . ?
N21 Ca1 N51 157.01(7) . . ?
N15 Ca1 P1 155.93(6) . . ?
O81A Ca1 P1 117.07(5) . . ?
O81B Ca1 P1 117.07(5) . . ?
N21 Ca1 P1 102.59(6) . . ?
N51 Ca1 P1 93.31(6) . . ?
N15 Ca1 HB1B 157.4(4) . . ?
O81A Ca1 HB1B 77.3(7) . . ?
O81B Ca1 HB1B 77.3(7) . . ?
N21 Ca1 HB1B 85.3(4) . . ?
N51 Ca1 HB1B 117.6(4) . . ?
P1 Ca1 HB1B 44.2(6) . . ?
N15 Ca1 HB1C 148.6(4) . . ?
O81A Ca1 HB1C 78.1(7) . . ?
O81B Ca1 HB1C 78.1(7) . . ?
N21 Ca1 HB1C 127.8(4) . . ?
N51 Ca1 HB1C 75.1(4) . . ?
P1 Ca1 HB1C 45.3(6) . . ?
HB1B Ca1 HB1C 42.6(5) . . ?
N15 Ca1 HB2B 111.5(6) . . ?
O81A Ca1 HB2B 153.4(7) . . ?
O81B Ca1 HB2B 153.4(7) . . ?
N21 Ca1 HB2B 110.7(5) . . ?
N51 Ca1 HB2B 69.6(4) . . ?
P1 Ca1 HB2B 45.1(6) . . ?
HB1B Ca1 HB2B 89.2(8) . . ?
HB1C Ca1 HB2B 76.5(10) . . ?
N15 Ca1 HB2C 118.6(7) . . ?
O81A Ca1 HB2C 143.2(7) . . ?
O81B Ca1 HB2C 143.2(7) . . ?
N21 Ca1 HB2C 70.1(8) . . ?
N51 Ca1 HB2C 113.4(8) . . ?
P1 Ca1 HB2C 43.6(8) . . ?
HB1B Ca1 HB2C 70.1(10) . . ?
HB1C Ca1 HB2C 88.7(9) . . ?
HB2B Ca1 HB2C 43.8(9) . . ?
C9 P1 C3 103.67(14) . . ?
C9 P1 B2 110.93(14) . . ?
C3 P1 B2 110.91(15) . . ?
C9 P1 B1 111.82(15) . . ?
C3 P1 B1 110.21(14) . . ?
B2 P1 B1 109.22(16) . . ?
C9 P1 Ca1 123.86(10) . . ?
C3 P1 Ca1 132.44(11) . . ?
B2 P1 Ca1 53.28(12) . . ?
B1 P1 Ca1 56.26(11) . . ?
P1 B1 HB1A 113.4(19) . . ?
P1 B1 HB1B 106.7(17) . . ?
HB1A B1 HB1B 110(2) . . ?
P1 B1 HB1C 102.8(15) . . ?
HB1A B1 HB1C 118(2) . . ?
HB1B B1 HB1C 104(2) . . ?
P1 B2 HB2A 114.5(17) . . ?
P1 B2 HB2B 106.6(16) . . ?
HB2A B2 HB2B 107(2) . . ?
P1 B2 HB2C 104.0(16) . . ?
HB2A B2 HB2C 115(2) . . ?
HB2B B2 HB2C 109(2) . . ?
C8 C3 C4 118.7(3) . . ?
C8 C3 P1 119.3(2) . . ?
C4 C3 P1 122.0(2) . . ?
C3 C4 C5 120.6(3) . . ?
C3 C4 H4 119.7 . . ?
C5 C4 H4 119.7 . . ?
C6 C5 C4 119.9(3) . . ?
C6 C5 H5 120.0 . . ?
C4 C5 H5 120.0 . . ?
C5 C6 C7 119.8(3) . . ?
C5 C6 H6 120.1 . . ?
C7 C6 H6 120.1 . . ?
C6 C7 C8 120.0(3) . . ?
C6 C7 H7 120.0 . . ?
C8 C7 H7 120.0 . . ?
C3 C8 C7 121.0(3) . . ?
C3 C8 H8 119.5 . . ?
C7 C8 H8 119.5 . . ?
C10 C9 C14 118.9(3) . . ?
C10 C9 P1 121.1(2) . . ?
C14 C9 P1 120.0(2) . . ?
C9 C10 C11 120.1(3) . . ?
C9 C10 H10 119.9 . . ?
C11 C10 H10 119.9 . . ?
C12 C11 C10 120.7(3) . . ?
C12 C11 H11 119.7 . . ?
C10 C11 H11 119.7 . . ?
C11 C12 C13 119.4(3) . . ?
C11 C12 H12 120.3 . . ?
C13 C12 H12 120.3 . . ?
C14 C13 C12 120.1(3) . . ?
C14 C13 H13 119.9 . . ?
C12 C13 H13 119.9 . . ?
C13 C14 C9 120.8(3) . . ?
C13 C14 H14 119.6 . . ?
C9 C14 H14 119.6 . . ?
C40 N15 C70 104.1(2) . . ?
C40 N15 Ca1 127.92(16) . . ?
C70 N15 Ca1 127.23(18) . . ?
C34 N21 C22 111.7(2) . . ?
C34 N21 Ca1 126.63(18) . . ?
C22 N21 Ca1 121.58(17) . . ?
C27 C22 C23 122.0(2) . . ?
C27 C22 N21 118.7(2) . . ?
C23 C22 N21 119.3(3) . . ?
C24 C23 C22 117.2(3) . . ?
C24 C23 C28 120.6(3) . . ?
C22 C23 C28 122.1(2) . . ?
C25 C24 C23 121.6(3) . . ?
C25 C24 H24 119.2 . . ?
C23 C24 H24 119.2 . . ?
C26 C25 C24 120.0(3) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C25 C26 C27 121.4(3) . . ?
C25 C26 H26 119.3 . . ?
C27 C26 H26 119.3 . . ?
C26 C27 C22 117.9(3) . . ?
C26 C27 C31 119.5(3) . . ?
C22 C27 C31 122.7(2) . . ?
C23 C28 C29 110.4(3) . . ?
C23 C28 C30 113.0(3) . . ?
C29 C28 C30 110.3(3) . . ?
C23 C28 H28 107.6 . . ?
C29 C28 H28 107.6 . . ?
C30 C28 H28 107.6 . . ?
C28 C29 H29A 109.5 . . ?
C28 C29 H29B 109.5 . . ?
H29A C29 H29B 109.5 . . ?
C28 C29 H29C 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C28 C30 H30A 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 109.5 . . ?
C28 C30 H30C 109.5 . . ?
H30A C30 H30C 109.5 . . ?
H30B C30 H30C 109.5 . . ?
C27 C31 C33 111.5(3) . . ?
C27 C31 C32 112.0(2) . . ?
C33 C31 C32 110.4(3) . . ?
C27 C31 H31 107.6 . . ?
C33 C31 H31 107.6 . . ?
C32 C31 H31 107.6 . . ?
C31 C32 H32A 109.5 . . ?
C31 C32 H32B 109.5 . . ?
H32A C32 H32B 109.5 . . ?
C31 C32 H32C 109.5 . . ?
H32A C32 H32C 109.5 . . ?
H32B C32 H32C 109.5 . . ?
C31 C33 H33A 109.5 . . ?
C31 C33 H33B 109.5 . . ?
H33A C33 H33B 109.5 . . ?
C31 C33 H33C 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
N21 C34 C35 129.1(3) . . ?
N21 C34 H34 115.5 . . ?
C35 C34 H34 115.5 . . ?
C36 C35 C40 117.9(2) . . ?
C36 C35 C34 115.4(2) . . ?
C40 C35 C34 126.6(3) . . ?
C35 C36 C37 125.2(3) . . ?
C35 C36 H36 117.4 . . ?
C37 C36 H36 117.4 . . ?
C38 C37 C36 116.2(3) . . ?
C38 C37 C41 123.1(2) . . ?
C36 C37 C41 120.6(3) . . ?
C39 C38 C37 120.7(3) . . ?
C39 C38 H38 119.7 . . ?
C37 C38 H38 119.7 . . ?
C38 C39 C40 122.7(2) . . ?
C38 C39 C69 132.6(2) . . ?
C40 C39 C69 104.7(2) . . ?
N15 C40 C35 129.7(2) . . ?
N15 C40 C39 113.0(2) . . ?
C35 C40 C39 117.2(3) . . ?
C44 C41 C43 109.1(3) . . ?
C44 C41 C37 112.5(2) . . ?
C43 C41 C37 108.2(3) . . ?
C44 C41 C42 107.9(3) . . ?
C43 C41 C42 109.2(3) . . ?
C37 C41 C42 109.9(2) . . ?
C41 C42 H42A 109.5 . . ?
C41 C42 H42B 109.5 . . ?
H42A C42 H42B 109.5 . . ?
C41 C42 H42C 109.5 . . ?
H42A C42 H42C 109.5 . . ?
H42B C42 H42C 109.5 . . ?
C41 C43 H43A 109.5 . . ?
C41 C43 H43B 109.5 . . ?
H43A C43 H43B 109.5 . . ?
C41 C43 H43C 109.5 . . ?
H43A C43 H43C 109.5 . . ?
H43B C43 H43C 109.5 . . ?
C41 C44 H44A 109.5 . . ?
C41 C44 H44B 109.5 . . ?
H44A C44 H44B 109.5 . . ?
C41 C44 H44C 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C64 N51 C52 110.9(2) . . ?
C64 N51 Ca1 124.77(19) . . ?
C52 N51 Ca1 124.26(16) . . ?
C53 C52 C57 121.7(3) . . ?
C53 C52 N51 119.5(2) . . ?
C57 C52 N51 118.5(3) . . ?
C54 C53 C52 117.8(3) . . ?
C54 C53 C58 119.9(3) . . ?
C52 C53 C58 122.2(3) . . ?
C55 C54 C53 121.7(3) . . ?
C55 C54 H54 119.2 . . ?
C53 C54 H54 119.2 . . ?
C54 C55 C56 119.5(3) . . ?
C54 C55 H55 120.2 . . ?
C56 C55 H55 120.2 . . ?
C57 C56 C55 121.3(3) . . ?
C57 C56 H56 119.3 . . ?
C55 C56 H56 119.3 . . ?
C56 C57 C52 118.0(3) . . ?
C56 C57 C61 121.3(3) . . ?
C52 C57 C61 120.7(3) . . ?
C53 C58 C59 113.6(3) . . ?
C53 C58 C60 110.1(2) . . ?
C59 C58 C60 109.9(3) . . ?
C53 C58 H58 107.7 . . ?
C59 C58 H58 107.7 . . ?
C60 C58 H58 107.7 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
H59A C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
H60A C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C57 C61 C62 112.7(3) . . ?
C57 C61 C63 110.7(3) . . ?
C62 C61 C63 110.8(3) . . ?
C57 C61 H61 107.5 . . ?
C62 C61 H61 107.5 . . ?
C63 C61 H61 107.5 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
H62A C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
H63A C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
N51 C64 C65 130.3(3) . . ?
N51 C64 H64 114.9 . . ?
C65 C64 H64 114.9 . . ?
C66 C65 C70 117.4(3) . . ?
C66 C65 C64 115.4(3) . . ?
C70 C65 C64 127.2(2) . . ?
C67 C66 C65 124.7(3) . . ?
C67 C66 H66 117.6 . . ?
C65 C66 H66 117.6 . . ?
C66 C67 C68 117.6(3) . . ?
C66 C67 C71B 120.1(3) . . ?
C68 C67 C71B 122.3(3) . . ?
C66 C67 C71A 120.1(3) . . ?
C68 C67 C71A 122.3(3) . . ?
C67 C68 C69 119.8(3) . . ?
C67 C68 H68 120.1 . . ?
C69 C68 H68 120.1 . . ?
C68 C69 C70 122.5(3) . . ?
C68 C69 C39 131.8(3) . . ?
C70 C69 C39 105.7(2) . . ?
N15 C70 C65 129.5(3) . . ?
N15 C70 C69 112.5(2) . . ?
C65 C70 C69 118.0(2) . . ?
C72A C71A C73A 111.0(4) . . ?
C72A C71A C67 109.8(3) . . ?
C73A C71A C67 112.3(3) . . ?
C72A C71A C74A 110.9(4) . . ?
C73A C71A C74A 103.9(3) . . ?
C67 C71A C74A 108.8(3) . . ?
C71A C72A H72A 109.5 . . ?
C71A C72A H72B 109.5 . . ?
H72A C72A H72B 109.5 . . ?
C71A C72A H72C 109.5 . . ?
H72A C72A H72C 109.5 . . ?
H72B C72A H72C 109.5 . . ?
C71A C73A H73A 109.5 . . ?
C71A C73A H73B 109.5 . . ?
H73A C73A H73B 109.5 . . ?
C71A C73A H73C 109.5 . . ?
H73A C73A H73C 109.5 . . ?
H73B C73A H73C 109.5 . . ?
C71A C74A H74A 109.5 . . ?
C71A C74A H74B 109.5 . . ?
H74A C74A H74B 109.5 . . ?
C71A C74A H74C 109.5 . . ?
H74A C74A H74C 109.5 . . ?
H74B C74A H74C 109.5 . . ?
C73B C71B C67 112.1(11) . . ?
C73B C71B C72B 117.0(15) . . ?
C67 C71B C72B 109.1(9) . . ?
C73B C71B C74B 111.0(13) . . ?
C67 C71B C74B 109.4(6) . . ?
C72B C71B C74B 97.2(12) . . ?
C71B C72B H72D 109.5 . . ?
C71B C72B H72E 109.5 . . ?
H72D C72B H72E 109.5 . . ?
C71B C72B H72F 109.5 . . ?
H72D C72B H72F 109.5 . . ?
H72E C72B H72F 109.5 . . ?
C71B C73B H73D 109.5 . . ?
C71B C73B H73E 109.5 . . ?
H73D C73B H73E 109.5 . . ?
C71B C73B H73F 109.5 . . ?
H73D C73B H73F 109.5 . . ?
H73E C73B H73F 109.5 . . ?
C71B C74B H74D 109.5 . . ?
C71B C74B H74E 109.5 . . ?
H74D C74B H74E 109.5 . . ?
C71B C74B H74F 109.5 . . ?
H74D C74B H74F 109.5 . . ?
H74E C74B H74F 109.5 . . ?
C85A O81A C82A 105.7(4) . . ?
C85A O81A Ca1 121.6(4) . . ?
C82A O81A Ca1 131.35(19) . . ?
O81A C82A C83A 105.4(4) . . ?
O81A C82A H82A 110.7 . . ?
C83A C82A H82A 110.7 . . ?
O81A C82A H82B 110.7 . . ?
C83A C82A H82B 110.7 . . ?
H82A C82A H82B 108.8 . . ?
C84A C83A C82A 102.0(9) . . ?
C84A C83A H83A 111.4 . . ?
C82A C83A H83A 111.4 . . ?
C84A C83A H83B 111.4 . . ?
C82A C83A H83B 111.4 . . ?
H83A C83A H83B 109.2 . . ?
C83A C84A C85A 103.2(10) . . ?
C83A C84A H84A 111.1 . . ?
C85A C84A H84A 111.1 . . ?
C83A C84A H84B 111.1 . . ?
C85A C84A H84B 111.1 . . ?
H84A C84A H84B 109.1 . . ?
O81A C85A C84A 106.4(8) . . ?
O81A C85A H85A 110.4 . . ?
C84A C85A H85A 110.4 . . ?
O81A C85A H85B 110.4 . . ?
C84A C85A H85B 110.4 . . ?
H85A C85A H85B 108.6 . . ?
C82B O81B C85B 108.5(3) . . ?
C82B O81B Ca1 131.35(19) . . ?
C85B O81B Ca1 118.7(2) . . ?
O81B C82B C83B 104.4(3) . . ?
O81B C82B H82C 110.9 . . ?
C83B C82B H82C 110.9 . . ?
O81B C82B H82D 110.9 . . ?
C83B C82B H82D 110.9 . . ?
H82C C82B H82D 108.9 . . ?
C82B C83B C84B 101.5(5) . . ?
C82B C83B H83C 111.5 . . ?
C84B C83B H83C 111.5 . . ?
C82B C83B H83D 111.5 . . ?
C84B C83B H83D 111.5 . . ?
H83C C83B H83D 109.3 . . ?
C85B C84B C83B 104.1(5) . . ?
C85B C84B H84C 110.9 . . ?
C83B C84B H84C 110.9 . . ?
C85B C84B H84D 110.9 . . ?
C83B C84B H84D 110.9 . . ?
H84C C84B H84D 109.0 . . ?
C84B C85B O81B 106.8(4) . . ?
C84B C85B H85C 110.4 . . ?
O81B C85B H85C 110.4 . . ?
C84B C85B H85D 110.4 . . ?
O81B C85B H85D 110.4 . . ?
H85C C85B H85D 108.6 . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
Ca1 N15 2.385(2) . ?
Ca1 O81A 2.402(2) . ?
Ca1 O81B 2.402(2) . ?
Ca1 N21 2.559(2) . ?
Ca1 N51 2.582(2) . ?
Ca1 P1 3.5483(10) . ?
Ca1 HB1B 2.55(3) . ?
Ca1 HB1C 2.45(3) . ?
Ca1 HB2B 2.43(3) . ?
Ca1 HB2C 2.47(3) . ?
P1 C9 1.824(3) . ?
P1 C3 1.828(3) . ?
P1 B2 1.937(3) . ?
P1 B1 1.949(3) . ?
B1 HB1A 1.010(12) . ?
B1 HB1B 1.066(12) . ?
B1 HB1C 1.227(12) . ?
B2 HB2A 1.133(9) . ?
B2 HB2B 1.139(12) . ?
B2 HB2C 1.10(3) . ?
C3 C8 1.377(4) . ?
C3 C4 1.393(4) . ?
C4 C5 1.395(5) . ?
C4 H4 0.9300 . ?
C5 C6 1.376(5) . ?
C5 H5 0.9300 . ?
C6 C7 1.384(5) . ?
C6 H6 0.9300 . ?
C7 C8 1.391(5) . ?
C7 H7 0.9300 . ?
C8 H8 0.9300 . ?
C9 C10 1.382(4) . ?
C9 C14 1.390(4) . ?
C10 C11 1.384(5) . ?
C10 H10 0.9300 . ?
C11 C12 1.375(5) . ?
C11 H11 0.9300 . ?
C12 C13 1.385(5) . ?
C12 H12 0.9300 . ?
C13 C14 1.373(5) . ?
C13 H13 0.9300 . ?
C14 H14 0.9300 . ?
N15 C40 1.382(4) . ?
N15 C70 1.388(3) . ?
N21 C34 1.285(4) . ?
N21 C22 1.458(3) . ?
C22 C27 1.401(4) . ?
C22 C23 1.405(4) . ?
C23 C24 1.404(4) . ?
C23 C28 1.509(4) . ?
C24 C25 1.378(5) . ?
C24 H24 0.9300 . ?
C25 C26 1.372(4) . ?
C25 H25 0.9300 . ?
C26 C27 1.399(4) . ?
C26 H26 0.9300 . ?
C27 C31 1.523(4) . ?
C28 C29 1.523(5) . ?
C28 C30 1.529(4) . ?
C28 H28 0.9800 . ?
C29 H29A 0.9600 . ?
C29 H29B 0.9600 . ?
C29 H29C 0.9600 . ?
C30 H30A 0.9600 . ?
C30 H30B 0.9600 . ?
C30 H30C 0.9600 . ?
C31 C33 1.531(4) . ?
C31 C32 1.531(5) . ?
C31 H31 0.9800 . ?
C32 H32A 0.9600 . ?
C32 H32B 0.9600 . ?
C32 H32C 0.9600 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C34 C35 1.451(4) . ?
C34 H34 0.9300 . ?
C35 C36 1.397(4) . ?
C35 C40 1.418(3) . ?
C36 C37 1.402(4) . ?
C36 H36 0.9300 . ?
C37 C38 1.394(4) . ?
C37 C41 1.534(4) . ?
C38 C39 1.391(4) . ?
C38 H38 0.9300 . ?
C39 C40 1.425(4) . ?
C39 C69 1.440(4) . ?
C41 C44 1.519(4) . ?
C41 C43 1.527(5) . ?
C41 C42 1.543(5) . ?
C42 H42A 0.9600 . ?
C42 H42B 0.9600 . ?
C42 H42C 0.9600 . ?
C43 H43A 0.9600 . ?
C43 H43B 0.9600 . ?
C43 H43C 0.9600 . ?
C44 H44A 0.9600 . ?
C44 H44B 0.9600 . ?
C44 H44C 0.9600 . ?
N51 C64 1.282(4) . ?
N51 C52 1.452(4) . ?
C52 C53 1.400(4) . ?
C52 C57 1.412(4) . ?
C53 C54 1.393(4) . ?
C53 C58 1.523(4) . ?
C54 C55 1.379(5) . ?
C54 H54 0.9300 . ?
C55 C56 1.390(5) . ?
C55 H55 0.9300 . ?
C56 C57 1.385(5) . ?
C56 H56 0.9300 . ?
C57 C61 1.526(5) . ?
C58 C59 1.524(5) . ?
C58 C60 1.538(4) . ?
C58 H58 0.9800 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C61 C62 1.532(5) . ?
C61 C63 1.535(5) . ?
C61 H61 0.9800 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C64 C65 1.435(4) . ?
C64 H64 0.9300 . ?
C65 C66 1.411(4) . ?
C65 C70 1.416(4) . ?
C66 C67 1.384(4) . ?
C66 H66 0.9300 . ?
C67 C68 1.395(4) . ?
C67 C71B 1.543(4) . ?
C67 C71A 1.543(4) . ?
C68 C69 1.398(4) . ?
C68 H68 0.9300 . ?
C69 C70 1.418(4) . ?
C71A C72A 1.466(7) . ?
C71A C73A 1.537(6) . ?
C71A C74A 1.561(6) . ?
C72A H72A 0.9600 . ?
C72A H72B 0.9600 . ?
C72A H72C 0.9600 . ?
C73A H73A 0.9600 . ?
C73A H73B 0.9600 . ?
C73A H73C 0.9600 . ?
C74A H74A 0.9600 . ?
C74A H74B 0.9600 . ?
C74A H74C 0.9600 . ?
C71B C73B 1.31(2) . ?
C71B C72B 1.57(2) . ?
C71B C74B 1.634(17) . ?
C72B H72D 0.9600 . ?
C72B H72E 0.9600 . ?
C72B H72F 0.9600 . ?
C73B H73D 0.9600 . ?
C73B H73E 0.9600 . ?
C73B H73F 0.9600 . ?
C74B H74D 0.9600 . ?
C74B H74E 0.9600 . ?
C74B H74F 0.9600 . ?
O81A C85A 1.440(11) . ?
O81A C82A 1.456(3) . ?
C82A C83A 1.472(11) . ?
C82A H82A 0.9700 . ?
C82A H82B 0.9700 . ?
C83A C84A 1.471(18) . ?
C83A H83A 0.9700 . ?
C83A H83B 0.9700 . ?
C84A C85A 1.551(15) . ?
C84A H84A 0.9700 . ?
C84A H84B 0.9700 . ?
C85A H85A 0.9700 . ?
C85A H85B 0.9700 . ?
O81B C82B 1.456(3) . ?
O81B C85B 1.490(6) . ?
C82B C83B 1.512(7) . ?
C82B H82C 0.9700 . ?
C82B H82D 0.9700 . ?
C83B C84B 1.558(10) . ?
C83B H83C 0.9700 . ?
C83B H83D 0.9700 . ?
C84B C85B 1.468(7) . ?
C84B H84C 0.9700 . ?
C84B H84D 0.9700 . ?
C85B H85C 0.9700 . ?
C85B H85D 0.9700 . ?
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
C9 P1 C3 C8 -160.9(2) . . . . ?
B2 P1 C3 C8 -41.8(3) . . . . ?
B1 P1 C3 C8 79.3(3) . . . . ?
Ca1 P1 C3 C8 17.0(3) . . . . ?
C9 P1 C3 C4 19.6(3) . . . . ?
B2 P1 C3 C4 138.7(3) . . . . ?
B1 P1 C3 C4 -100.2(3) . . . . ?
Ca1 P1 C3 C4 -162.5(2) . . . . ?
C8 C3 C4 C5 0.2(5) . . . . ?
P1 C3 C4 C5 179.7(3) . . . . ?
C3 C4 C5 C6 1.0(5) . . . . ?
C4 C5 C6 C7 -1.7(5) . . . . ?
C5 C6 C7 C8 1.1(5) . . . . ?
C4 C3 C8 C7 -0.7(5) . . . . ?
P1 C3 C8 C7 179.7(3) . . . . ?
C6 C7 C8 C3 0.1(5) . . . . ?
C3 P1 C9 C10 -113.6(2) . . . . ?
B2 P1 C9 C10 127.3(2) . . . . ?
B1 P1 C9 C10 5.1(3) . . . . ?
Ca1 P1 C9 C10 68.2(3) . . . . ?
C3 P1 C9 C14 66.8(3) . . . . ?
B2 P1 C9 C14 -52.3(3) . . . . ?
B1 P1 C9 C14 -174.5(2) . . . . ?
Ca1 P1 C9 C14 -111.3(2) . . . . ?
C14 C9 C10 C11 0.1(4) . . . . ?
P1 C9 C10 C11 -179.4(2) . . . . ?
C9 C10 C11 C12 0.6(5) . . . . ?
C10 C11 C12 C13 -0.7(5) . . . . ?
C11 C12 C13 C14 0.1(5) . . . . ?
C12 C13 C14 C9 0.6(5) . . . . ?
C10 C9 C14 C13 -0.7(5) . . . . ?
P1 C9 C14 C13 178.8(2) . . . . ?
C34 N21 C22 C27 75.8(3) . . . . ?
Ca1 N21 C22 C27 -101.2(3) . . . . ?
C34 N21 C22 C23 -102.1(3) . . . . ?
Ca1 N21 C22 C23 80.8(3) . . . . ?
C27 C22 C23 C24 -0.4(4) . . . . ?
N21 C22 C23 C24 177.5(3) . . . . ?
C27 C22 C23 C28 -175.9(3) . . . . ?
N21 C22 C23 C28 2.0(4) . . . . ?
C22 C23 C24 C25 -1.0(5) . . . . ?
C28 C23 C24 C25 174.5(3) . . . . ?
C23 C24 C25 C26 1.3(5) . . . . ?
C24 C25 C26 C27 -0.3(5) . . . . ?
C25 C26 C27 C22 -1.1(5) . . . . ?
C25 C26 C27 C31 179.9(3) . . . . ?
C23 C22 C27 C26 1.4(4) . . . . ?
N21 C22 C27 C26 -176.5(3) . . . . ?
C23 C22 C27 C31 -179.5(3) . . . . ?
N21 C22 C27 C31 2.6(4) . . . . ?
C24 C23 C28 C29 -81.3(4) . . . . ?
C22 C23 C28 C29 94.0(3) . . . . ?
C24 C23 C28 C30 42.7(4) . . . . ?
C22 C23 C28 C30 -142.0(3) . . . . ?
C26 C27 C31 C33 78.7(4) . . . . ?
C22 C27 C31 C33 -100.3(3) . . . . ?
C26 C27 C31 C32 -45.5(4) . . . . ?
C22 C27 C31 C32 135.5(3) . . . . ?
C22 N21 C34 C35 -172.7(3) . . . . ?
Ca1 N21 C34 C35 4.1(4) . . . . ?
N21 C34 C35 C36 180.0(3) . . . . ?
N21 C34 C35 C40 2.4(5) . . . . ?
C40 C35 C36 C37 -1.5(4) . . . . ?
C34 C35 C36 C37 -179.2(3) . . . . ?
C35 C36 C37 C38 -1.2(4) . . . . ?
C35 C36 C37 C41 176.1(3) . . . . ?
C36 C37 C38 C39 2.5(4) . . . . ?
C41 C37 C38 C39 -174.6(3) . . . . ?
C37 C38 C39 C40 -1.3(4) . . . . ?
C37 C38 C39 C69 179.5(3) . . . . ?
C70 N15 C40 C35 -178.0(3) . . . . ?
Ca1 N15 C40 C35 -7.5(4) . . . . ?
C70 N15 C40 C39 1.0(3) . . . . ?
Ca1 N15 C40 C39 171.55(17) . . . . ?
C36 C35 C40 N15 -178.3(3) . . . . ?
C34 C35 C40 N15 -0.9(5) . . . . ?
C36 C35 C40 C39 2.7(4) . . . . ?
C34 C35 C40 C39 -179.9(3) . . . . ?
C38 C39 C40 N15 179.5(2) . . . . ?
C69 C39 C40 N15 -1.1(3) . . . . ?
C38 C39 C40 C35 -1.4(4) . . . . ?
C69 C39 C40 C35 178.0(2) . . . . ?
C38 C37 C41 C44 -10.6(4) . . . . ?
C36 C37 C41 C44 172.3(3) . . . . ?
C38 C37 C41 C43 109.9(3) . . . . ?
C36 C37 C41 C43 -67.1(4) . . . . ?
C38 C37 C41 C42 -130.9(3) . . . . ?
C36 C37 C41 C42 52.1(4) . . . . ?
C64 N51 C52 C53 -82.5(3) . . . . ?
Ca1 N51 C52 C53 99.3(3) . . . . ?
C64 N51 C52 C57 91.1(3) . . . . ?
Ca1 N51 C52 C57 -87.0(3) . . . . ?
C57 C52 C53 C54 -0.5(4) . . . . ?
N51 C52 C53 C54 173.0(2) . . . . ?
C57 C52 C53 C58 -176.6(3) . . . . ?
N51 C52 C53 C58 -3.1(4) . . . . ?
C52 C53 C54 C55 -1.3(4) . . . . ?
C58 C53 C54 C55 174.8(3) . . . . ?
C53 C54 C55 C56 1.9(5) . . . . ?
C54 C55 C56 C57 -0.5(5) . . . . ?
C55 C56 C57 C52 -1.2(5) . . . . ?
C55 C56 C57 C61 -177.9(3) . . . . ?
C53 C52 C57 C56 1.8(4) . . . . ?
N51 C52 C57 C56 -171.8(3) . . . . ?
C53 C52 C57 C61 178.5(3) . . . . ?
N51 C52 C57 C61 5.0(4) . . . . ?
C54 C53 C58 C59 48.7(4) . . . . ?
C52 C53 C58 C59 -135.3(3) . . . . ?
C54 C53 C58 C60 -75.0(4) . . . . ?
C52 C53 C58 C60 101.0(3) . . . . ?
C56 C57 C61 C62 -39.7(4) . . . . ?
C52 C57 C61 C62 143.7(3) . . . . ?
C56 C57 C61 C63 85.0(4) . . . . ?
C52 C57 C61 C63 -91.6(4) . . . . ?
C52 N51 C64 C65 178.0(3) . . . . ?
Ca1 N51 C64 C65 -3.8(4) . . . . ?
N51 C64 C65 C66 175.6(3) . . . . ?
N51 C64 C65 C70 -5.7(5) . . . . ?
C70 C65 C66 C67 -0.1(4) . . . . ?
C64 C65 C66 C67 178.8(3) . . . . ?
C65 C66 C67 C68 -1.4(5) . . . . ?
C65 C66 C67 C71B 177.3(3) . . . . ?
C65 C66 C67 C71A 177.3(3) . . . . ?
C66 C67 C68 C69 1.1(4) . . . . ?
C71B C67 C68 C69 -177.6(3) . . . . ?
C71A C67 C68 C69 -177.6(3) . . . . ?
C67 C68 C69 C70 0.8(4) . . . . ?
C67 C68 C69 C39 177.7(3) . . . . ?
C38 C39 C69 C68 2.7(5) . . . . ?
C40 C39 C69 C68 -176.6(3) . . . . ?
C38 C39 C69 C70 -179.9(3) . . . . ?
C40 C39 C69 C70 0.7(3) . . . . ?
C40 N15 C70 C65 179.2(3) . . . . ?
Ca1 N15 C70 C65 8.6(4) . . . . ?
C40 N15 C70 C69 -0.5(3) . . . . ?
Ca1 N15 C70 C69 -171.13(17) . . . . ?
C66 C65 C70 N15 -177.9(3) . . . . ?
C64 C65 C70 N15 3.4(5) . . . . ?
C66 C65 C70 C69 1.9(4) . . . . ?
C64 C65 C70 C69 -176.9(3) . . . . ?
C68 C69 C70 N15 177.5(3) . . . . ?
C39 C69 C70 N15 -0.1(3) . . . . ?
C68 C69 C70 C65 -2.3(4) . . . . ?
C39 C69 C70 C65 -179.9(2) . . . . ?
C66 C67 C71A C72A -69.3(5) . . . . ?
C68 C67 C71A C72A 109.4(5) . . . . ?
C66 C67 C71A C73A 166.8(3) . . . . ?
C68 C67 C71A C73A -14.5(5) . . . . ?
C66 C67 C71A C74A 52.3(4) . . . . ?
C68 C67 C71A C74A -129.0(4) . . . . ?
C66 C67 C71B C73B 91.4(14) . . . . ?
C68 C67 C71B C73B -89.9(14) . . . . ?
C66 C67 C71B C72B -137.3(10) . . . . ?
C68 C67 C71B C72B 41.4(11) . . . . ?
C66 C67 C71B C74B -32.1(9) . . . . ?
C68 C67 C71B C74B 146.5(8) . . . . ?
C85A O81A C82A C83A 32.5(9) . . . . ?
Ca1 O81A C82A C83A -160.9(5) . . . . ?
O81A C82A C83A C84A -42.3(11) . . . . ?
C82A C83A C84A C85A 34.6(12) . . . . ?
C82A O81A C85A C84A -9.8(9) . . . . ?
Ca1 O81A C85A C84A -178.1(7) . . . . ?
C83A C84A C85A O81A -15.8(13) . . . . ?
C85B O81B C82B C83B -24.8(6) . . . . ?
Ca1 O81B C82B C83B 169.5(3) . . . . ?
O81B C82B C83B C84B 36.7(5) . . . . ?
C82B C83B C84B C85B -35.8(6) . . . . ?
C83B C84B C85B O81B 21.5(6) . . . . ?
C82B O81B C85B C84B 1.6(6) . . . . ?
Ca1 O81B C85B C84B 169.4(3) . . . . ?
