#------------------------------------------------------------------------------
#$Date: 2020-06-05 13:44:58 +0300 (Fri, 05 Jun 2020) $
#$Revision: 252776 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/41/7704137.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_7704137
loop_
_publ_author_name
'Zhang, Xu'
'Chen, Xiaodan'
'Zhai, Haojiang'
'Liu, Shihua'
'Hu, Chenyang'
'Liu, Liu Leo'
'Wang, Shuhai'
'Li, Zhongshu'
_publ_section_title
;
 Facile addition of E-H bonds to a dicarbondiphosphide.
;
_journal_issue                   19
_journal_name_full
'Dalton transactions (Cambridge, England : 2003)'
_journal_page_first              6384
_journal_page_last               6390
_journal_paper_doi               10.1039/d0dt01341b
_journal_volume                  49
_journal_year                    2020
_chemical_formula_moiety         'C62 H82 N4 O P2'
_chemical_formula_sum            'C62 H82 N4 O P2'
_chemical_formula_weight         961.25
_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_Hall           '-P 2yn'
_space_group_name_H-M_alt        'P 1 21/n 1'
_atom_sites_solution_hydrogens   mixed
_atom_sites_solution_primary     dual
_audit_creation_date             2020-04-19
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2020-04-20 deposited with the CCDC.	2020-04-21 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 99.4350(10)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   12.71500(10)
_cell_length_b                   22.9346(2)
_cell_length_c                   21.8186(2)
_cell_measurement_reflns_used    18347
_cell_measurement_temperature    150.00(10)
_cell_measurement_theta_max      73.8390
_cell_measurement_theta_min      2.8120
_cell_volume                     6276.53(10)
_computing_cell_refinement       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_collection       'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_data_reduction        'CrysAlisPro 1.171.39.28b (Rigaku OD, 2015)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'ShelXL (Sheldrick, 2015)'
_computing_structure_solution    'ShelXT (Sheldrick, 2015)'
_diffrn_ambient_environment      N~2~
_diffrn_ambient_temperature      150.00(10)
_diffrn_detector                 'CCD plate'
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.972
_diffrn_measurement_details
;
List of Runs (angles in degrees, time in seconds):

  # Type    Start    End  Width  tₑₓₚ   ω     θ     κ     φ   Frames
#--------------------------------------------------------------------------
  1  ω    -17.00  18.00   0.50    0.50    --    0.00  57.00 -30.00   70
  2  ω    -41.00  16.00   0.50    0.50    --    0.00 -38.00  90.00  114
  3  ω    -20.00  18.00   0.50    0.50    --    0.00 -19.00 150.00   76
  4  ω     51.00  89.00   0.50    0.50    --    0.00  57.00 -30.00   76
  5  ω     61.00  87.00   0.50    0.50    --    0.00  38.00  60.00   52
  6  ω     47.00 127.00   0.50    1.14    --   95.20 -82.00 150.00  160
  7  ω     80.00 106.00   0.50    1.14    --   95.20 -82.00 120.00   52
  8  ω      9.00  86.00   0.50    1.14    --   95.20 -30.00  60.00  154
  9  ω     10.00  70.00   0.50    1.14    --   95.20 -61.00  90.00  120
 10  ω     15.00 118.00   0.50    1.14    --   95.20 -61.00 150.00  206
 11  ω     79.00 181.00   0.50    1.14    --   95.20  15.00-180.00  204
 12  ω     46.00  99.00   0.50    1.14    --   95.20 -45.00 -60.00  106
 13  ω    119.00 173.00   0.50    1.14    --   95.20  45.00  30.00  108
 14  ω      8.00  33.00   0.50    1.14    --   95.20 -77.00-120.00   50
;
_diffrn_measurement_device       'four-circle diffractometer'
_diffrn_measurement_device_type  'XtaLAB AFC12 (RINC): Kappa dual home/near'
_diffrn_measurement_method       'ω scans'
_diffrn_orient_matrix_type
'CrysAlisPro convention (1999,Acta A55,543-557)'
_diffrn_orient_matrix_UB_11      0.1200444000
_diffrn_orient_matrix_UB_12      -0.0119191000
_diffrn_orient_matrix_UB_13      0.0033586000
_diffrn_orient_matrix_UB_21      -0.0150541000
_diffrn_orient_matrix_UB_22      -0.0023782000
_diffrn_orient_matrix_UB_23      -0.0714957000
_diffrn_orient_matrix_UB_31      0.0210686000
_diffrn_orient_matrix_UB_32      0.0660428000
_diffrn_orient_matrix_UB_33      -0.0019882000
_diffrn_radiation_monochromator  graphite
_diffrn_radiation_probe          x-ray
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54184
_diffrn_reflns_av_R_equivalents  0.0296
_diffrn_reflns_av_unetI/netI     0.0318
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.972
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_k_max       27
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_l_max       25
_diffrn_reflns_limit_l_min       -27
_diffrn_reflns_number            36570
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.972
_diffrn_reflns_theta_full        67.684
_diffrn_reflns_theta_max         74.142
_diffrn_reflns_theta_min         2.816
_diffrn_source                   'fine-focus sealed X-ray tube'
_diffrn_source_type              'Enhance (Cu) X-ray Source'
_exptl_absorpt_coefficient_mu    0.917
_exptl_absorpt_correction_T_max  1.00000
_exptl_absorpt_correction_T_min  0.76597
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
CrysAlisPro 1.171.39.28b (Rigaku Oxford Diffraction, 2015)
Empirical absorption correction using spherical harmonics,
 implemented in SCALE3 ABSPACK scaling algorithm.
;
_exptl_crystal_colour            'clear yellowish yellow'
_exptl_crystal_colour_lustre     clear
_exptl_crystal_colour_modifier   yellowish
_exptl_crystal_colour_primary    yellow
_exptl_crystal_density_diffrn    1.017
_exptl_crystal_description       needle
_exptl_crystal_F_000             2080
_exptl_crystal_size_max          0.3
_exptl_crystal_size_mid          0.05
_exptl_crystal_size_min          0.05
_refine_diff_density_max         0.727
_refine_diff_density_min         -0.834
_refine_diff_density_rms         0.047
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.060
_refine_ls_hydrogen_treatment    mixed
_refine_ls_matrix_type           full
_refine_ls_number_parameters     662
_refine_ls_number_reflns         12416
_refine_ls_number_restraints     2
_refine_ls_restrained_S_all      1.060
_refine_ls_R_factor_all          0.0507
_refine_ls_R_factor_gt           0.0461
_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)+(0.0653P)²+2.3401P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1268
_refine_ls_wR_factor_ref         0.1303
_reflns_Friedel_coverage         0.000
_reflns_number_gt                10936
_reflns_number_total             12416
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d0dt01341b2.cif
_cod_data_source_block           8c
_cod_depositor_comments
'Adding full bibliography for 7704134--7704141.cif.'
_cod_original_cell_volume        6276.52(10)
_cod_database_code               7704137
_shelx_shelxl_version_number     2014/7
_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.
;
_shelx_estimated_absorpt_t_max   0.956
_shelx_estimated_absorpt_t_min   0.771
_reflns_odcompleteness_completeness 99.92
_reflns_odcompleteness_iscentric 1
_reflns_odcompleteness_theta     66.97
_olex2_refinement_description
;
1. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All C(H,H,H,H) groups
 At 1.5 times of:
  All C(H,H,H) groups
2. Restrained distances
 C62-C61
 1.5 with sigma of 0.0001
 C63-C61
 1.5 with sigma of 0.0001
3. Others
 Sof(H11C)=Sof(H11D)=Sof(C12A)=Sof(H12C)=Sof(H12D)=1-FVAR(1)
 Sof(H11A)=Sof(H11B)=Sof(C12)=Sof(H12A)=Sof(H12B)=FVAR(1)
 Fixed Sof: H61(0.7) H61A(0.3) C62(0.7) H62A(0.7) H62B(0.7) H62C(0.7) C63(0.3)
 H63A(0.3) H63B(0.3) H63C(0.3)
4.a Ternary CH refined with riding coordinates:
 C20(H20), C35(H35), C23(H23), C32(H32), C46(H46), C58(H58), C49(H49),
 C61(H61), C61(H61A)
4.b Secondary CH2 refined with riding coordinates:
 C11(H11A,H11B), C11(H11C,H11D), C37(H37A,H37B), C38(H38A,H38B), C12(H12A,
 H12B), C12A(H12C,H12D)
4.c Aromatic/amide H refined with riding coordinates:
 C17(H17), C16(H16), C15(H15), C10(H10), C6(H6), C9(H9), C55(H55), C41(H41),
 C7(H7), C42(H42), C8(H8), C43(H43), C54(H54), C53(H53), C27(H27), C29(H29),
 C28(H28)
4.d Idealised Me refined as rotating group:
 C21(H21A,H21B,H21C), C45(H45A,H45B,H45C), C19(H19A,H19B,H19C), C31(H31A,H31B,
 H31C), C22(H22A,H22B,H22C), C57(H57A,H57B,H57C), C24(H24A,H24B,H24C), C48(H48A,
 H48B,H48C), C59(H59A,H59B,H59C), C36(H36A,H36B,H36C), C34(H34A,H34B,H34C),
 C33(H33A,H33B,H33C), C50(H50A,H50B,H50C), C47(H47A,H47B,H47C), C60(H60A,H60B,
 H60C), C62(H62A,H62B,H62C), C63(H63A,H63B,H63C)
;
_olex2_submission_special_instructions 'No special instructions were received'
_oxdiff_exptl_absorpt_empirical_details
;
Empirical correction (ABSPACK) includes:
- Absorption correction using spherical harmonics
- Frame scaling
;
_oxdiff_exptl_absorpt_empirical_full_max 1.388
_oxdiff_exptl_absorpt_empirical_full_min 0.649
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'
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
P1 P 0.32345(3) 0.70274(2) 0.44109(2) 0.02375(9) Uani 1 1 d . . . . .
P2 P 0.22335(3) 0.80312(2) 0.39481(2) 0.03213(11) Uani 1 1 d . . . . .
O1 O 0.33771(9) 0.66929(4) 0.37293(5) 0.0301(2) Uani 1 1 d . . . . .
N2 N 0.46701(9) 0.86522(5) 0.43393(6) 0.0262(3) Uani 1 1 d . . . . .
N3 N 0.06002(9) 0.65935(5) 0.45177(6) 0.0256(3) Uani 1 1 d . . . . .
N1 N 0.54913(10) 0.78119(5) 0.46317(6) 0.0258(3) Uani 1 1 d . . . . .
N4 N -0.00350(10) 0.74266(6) 0.40748(6) 0.0285(3) Uani 1 1 d . . . . .
C25 C 0.38686(12) 0.90983(6) 0.42556(7) 0.0276(3) Uani 1 1 d . . . . .
C4 C 0.08997(11) 0.71088(6) 0.42635(6) 0.0238(3) Uani 1 1 d . . . . .
C2 C 0.45093(11) 0.80593(6) 0.43886(6) 0.0237(3) Uani 1 1 d . . . . .
C13 C 0.58625(11) 0.72659(6) 0.44288(7) 0.0237(3) Uani 1 1 d . . . . .
C18 C 0.59573(11) 0.71809(6) 0.38001(7) 0.0258(3) Uani 1 1 d . . . . .
C14 C 0.62130(11) 0.68438(6) 0.48821(7) 0.0266(3) Uani 1 1 d . . . . .
C39 C 0.13131(11) 0.61951(6) 0.48832(7) 0.0257(3) Uani 1 1 d . . . . .
C51 C -0.01317(11) 0.78243(7) 0.35553(7) 0.0278(3) Uani 1 1 d . . . . .
C3 C 0.18889(11) 0.73014(6) 0.41941(7) 0.0250(3) Uani 1 1 d . . . . .
C56 C -0.00413(12) 0.76184(7) 0.29614(7) 0.0307(3) Uani 1 1 d . . . . .
C5 C 0.37679(11) 0.61395(6) 0.36896(7) 0.0275(3) Uani 1 1 d . . . . .
C17 C 0.63579(12) 0.66489(7) 0.36351(7) 0.0306(3) Uani 1 1 d . . . . .
H17 H 0.6399 0.6577 0.3220 0.037 Uiso 1 1 calc R . . . .
C1 C 0.35772(11) 0.77664(6) 0.42333(7) 0.0250(3) Uani 1 1 d . . . . .
C16 C 0.66956(12) 0.62263(7) 0.40744(8) 0.0330(3) Uani 1 1 d . . . . .
H16 H 0.6965 0.5875 0.3954 0.040 Uiso 1 1 calc R . . . .
C44 C 0.14029(12) 0.56314(7) 0.46438(7) 0.0309(3) Uani 1 1 d . . . . .
C15 C 0.66329(12) 0.63254(7) 0.46910(8) 0.0316(3) Uani 1 1 d . . . . .
H15 H 0.6875 0.6041 0.4985 0.038 Uiso 1 1 calc R . . . .
C40 C 0.18442(13) 0.63550(7) 0.54725(7) 0.0312(3) Uani 1 1 d . . . . .
C11 C 0.57712(12) 0.88198(7) 0.45809(8) 0.0312(3) Uani 1 1 d . . . . .
H11A H 0.5801 0.9140 0.4874 0.037 Uiso 0.698(15) 1 calc R . P A 1
H11B H 0.6156 0.8927 0.4249 0.037 Uiso 0.698(15) 1 calc R . P A 1
H11C H 0.5804 0.9021 0.4975 0.037 Uiso 0.302(15) 1 calc R . P A 2
H11D H 0.6038 0.9080 0.4292 0.037 Uiso 0.302(15) 1 calc R . P A 2
C20 C 0.56956(12) 0.76528(7) 0.33075(7) 0.0292(3) Uani 1 1 d . . . . .
H20 H 0.5486 0.8004 0.3513 0.035 Uiso 1 1 calc R . . . .
C26 C 0.35540(13) 0.93499(7) 0.47820(8) 0.0324(3) Uani 1 1 d . . . . .
C30 C 0.34832(13) 0.92966(7) 0.36535(8) 0.0343(3) Uani 1 1 d . . . . .
C35 C 0.38803(13) 0.90954(7) 0.54267(7) 0.0342(3) Uani 1 1 d . . . . .
H35 H 0.4425 0.8798 0.5403 0.041 Uiso 1 1 calc R . . . .
C23 C 0.61689(14) 0.69475(7) 0.55636(7) 0.0346(4) Uani 1 1 d . . . . .
H23 H 0.5745 0.7300 0.5594 0.041 Uiso 1 1 calc R . . . .
C10 C 0.38196(13) 0.59428(7) 0.30910(8) 0.0326(3) Uani 1 1 d . . . . .
H10 H 0.3621 0.6189 0.2753 0.039 Uiso 1 1 calc R . . . .
C32 C 0.37897(15) 0.90018(8) 0.30845(7) 0.0379(4) Uani 1 1 d . . . . .
H32 H 0.3953 0.8594 0.3196 0.046 Uiso 1 1 calc R . . . .
C6 C 0.40796(13) 0.57751(7) 0.41930(8) 0.0322(3) Uani 1 1 d . . . . .
H6 H 0.4054 0.5904 0.4594 0.039 Uiso 1 1 calc R . . . .
C9 C 0.41658(14) 0.53830(7) 0.29993(8) 0.0393(4) Uani 1 1 d . . . . .
H9 H 0.4187 0.5252 0.2598 0.047 Uiso 1 1 calc R . . . .
C55 C -0.01644(15) 0.80209(8) 0.24728(8) 0.0403(4) Uani 1 1 d . . . . .
H55 H -0.0100 0.7896 0.2075 0.048 Uiso 1 1 calc R . . . .
C52 C -0.03515(13) 0.84126(7) 0.36595(8) 0.0371(4) Uani 1 1 d . . . . .
C37 C -0.05104(12) 0.66277(7) 0.46190(8) 0.0335(3) Uani 1 1 d . . . . .
H37A H -0.0556 0.6762 0.5035 0.040 Uiso 1 1 calc R . . . .
H37B H -0.0867 0.6254 0.4549 0.040 Uiso 1 1 calc R . . . .
C21 C 0.47625(14) 0.74795(8) 0.28060(8) 0.0382(4) Uani 1 1 d . . . . .
H21A H 0.4948 0.7137 0.2595 0.057 Uiso 1 1 calc GR . . . .
H21B H 0.4606 0.7793 0.2513 0.057 Uiso 1 1 calc GR . . . .
H21C H 0.4147 0.7400 0.2995 0.057 Uiso 1 1 calc GR . . . .
C46 C 0.07410(14) 0.54350(7) 0.40330(8) 0.0368(4) Uani 1 1 d . . . . .
H46 H 0.0095 0.5675 0.3964 0.044 Uiso 1 1 calc R . . . .
C41 C 0.25490(14) 0.59546(8) 0.57975(8) 0.0395(4) Uani 1 1 d . . . . .
H41 H 0.2927 0.6056 0.6185 0.047 Uiso 1 1 calc R . . . .
C58 C 0.01592(14) 0.69838(7) 0.28155(8) 0.0363(4) Uani 1 1 d . . . . .
H58 H 0.0276 0.6769 0.3209 0.044 Uiso 1 1 calc R . . . .
C7 C 0.44303(15) 0.52149(7) 0.40933(9) 0.0403(4) Uani 1 1 d . . . . .
H7 H 0.4634 0.4969 0.4431 0.048 Uiso 1 1 calc R . . . .
C38 C -0.09720(12) 0.70707(8) 0.41346(8) 0.0379(4) Uani 1 1 d . . . . .
H38A H -0.1261 0.6884 0.3744 0.046 Uiso 1 1 calc R . . . .
H38B H -0.1525 0.7302 0.4275 0.046 Uiso 1 1 calc R . . . .
C42 C 0.26968(14) 0.54109(8) 0.55562(9) 0.0444(4) Uani 1 1 d . . . . .
H42 H 0.3190 0.5155 0.5773 0.053 Uiso 1 1 calc R . . . .
C8 C 0.44812(15) 0.50158(7) 0.35007(9) 0.0431(4) Uani 1 1 d . . . . .
H8 H 0.4723 0.4641 0.3439 0.052 Uiso 1 1 calc R . . . .
C43 C 0.21152(14) 0.52462(7) 0.49944(9) 0.0410(4) Uani 1 1 d . . . . .
H43 H 0.2197 0.4872 0.4845 0.049 Uiso 1 1 calc R . . . .
C49 C 0.16170(15) 0.69242(7) 0.57794(8) 0.0392(4) Uani 1 1 d . . . . .
H49 H 0.1218 0.7177 0.5461 0.047 Uiso 1 1 calc R . . . .
C54 C -0.03783(15) 0.85981(8) 0.25700(9) 0.0454(4) Uani 1 1 d . . . . .
H54 H -0.0458 0.8859 0.2239 0.054 Uiso 1 1 calc R . . . .
C53 C -0.04741(15) 0.87904(8) 0.31538(9) 0.0429(4) Uani 1 1 d . . . . .
H53 H -0.0624 0.9181 0.3213 0.051 Uiso 1 1 calc R . . . .
C45 C 0.13245(16) 0.55359(9) 0.34890(9) 0.0474(4) Uani 1 1 d . . . . .
H45A H 0.1557 0.5934 0.3490 0.071 Uiso 1 1 calc GR . . . .
H45B H 0.0854 0.5455 0.3108 0.071 Uiso 1 1 calc GR . . . .
H45C H 0.1932 0.5282 0.3525 0.071 Uiso 1 1 calc GR . . . .
C27 C 0.28753(16) 0.98311(8) 0.46927(9) 0.0482(5) Uani 1 1 d . . . . .
H27 H 0.2654 1.0008 0.5034 0.058 Uiso 1 1 calc R . . . .
C19 C 0.66779(14) 0.78056(8) 0.30146(8) 0.0413(4) Uani 1 1 d . . . . .
H19A H 0.7269 0.7888 0.3337 0.062 Uiso 1 1 calc GR . . . .
H19B H 0.6526 0.8142 0.2753 0.062 Uiso 1 1 calc GR . . . .
H19C H 0.6853 0.7482 0.2771 0.062 Uiso 1 1 calc GR . . . .
C29 C 0.28084(18) 0.97800(8) 0.35918(10) 0.0523(5) Uani 1 1 d . . . . .
H29 H 0.2544 0.9923 0.3198 0.063 Uiso 1 1 calc R . . . .
C31 C 0.47999(17) 0.92706(9) 0.29107(9) 0.0515(5) Uani 1 1 d . . . . .
H31A H 0.4673 0.9674 0.2805 0.077 Uiso 1 1 calc GR . . . .
H31B H 0.4991 0.9066 0.2561 0.077 Uiso 1 1 calc GR . . . .
H31C H 0.5370 0.9241 0.3257 0.077 Uiso 1 1 calc GR . . . .
C22 C 0.72893(18) 0.70562(10) 0.59264(10) 0.0571(5) Uani 1 1 d . . . . .
H22A H 0.7703 0.6706 0.5934 0.086 Uiso 1 1 calc GR . . . .
H22B H 0.7239 0.7170 0.6344 0.086 Uiso 1 1 calc GR . . . .
H22C H 0.7627 0.7361 0.5729 0.086 Uiso 1 1 calc GR . . . .
C57 C 0.11499(17) 0.69070(9) 0.25118(9) 0.0510(5) Uani 1 1 d . . . . .
H57A H 0.1062 0.7120 0.2128 0.076 Uiso 1 1 calc GR . . . .
H57B H 0.1248 0.6501 0.2431 0.076 Uiso 1 1 calc GR . . . .
H57C H 0.1763 0.7052 0.2785 0.076 Uiso 1 1 calc GR . . . .
C24 C 0.56334(18) 0.64473(8) 0.58536(9) 0.0495(5) Uani 1 1 d . . . . .
H24A H 0.4923 0.6395 0.5632 0.074 Uiso 1 1 calc GR . . . .
H24B H 0.5605 0.6536 0.6281 0.074 Uiso 1 1 calc GR . . . .
H24C H 0.6035 0.6096 0.5831 0.074 Uiso 1 1 calc GR . . . .
C48 C 0.2627(2) 0.72455(10) 0.60673(10) 0.0599(6) Uani 1 1 d . . . . .
H48A H 0.3009 0.7016 0.6399 0.090 Uiso 1 1 calc GR . . . .
H48B H 0.2440 0.7615 0.6227 0.090 Uiso 1 1 calc GR . . . .
H48C H 0.3070 0.7308 0.5757 0.090 Uiso 1 1 calc GR . . . .
C59 C -0.08232(18) 0.67213(9) 0.24053(10) 0.0563(5) Uani 1 1 d . . . . .
H59A H -0.1433 0.6762 0.2610 0.084 Uiso 1 1 calc GR . . . .
H59B H -0.0699 0.6316 0.2335 0.084 Uiso 1 1 calc GR . . . .
H59C H -0.0952 0.6923 0.2014 0.084 Uiso 1 1 calc GR . . . .
C12 C 0.6207(4) 0.82522(15) 0.4902(3) 0.0311(9) Uani 0.698(15) 1 d . . P A 1
H12A H 0.6925 0.8175 0.4826 0.037 Uiso 0.698(15) 1 calc R . P A 1
H12B H 0.6216 0.8275 0.5347 0.037 Uiso 0.698(15) 1 calc R . P A 1
C36 C 0.29252(18) 0.87973(11) 0.56349(9) 0.0568(5) Uani 1 1 d . . . . .
H36A H 0.2375 0.9080 0.5656 0.085 Uiso 1 1 calc GR . . . .
H36B H 0.3141 0.8626 0.6037 0.085 Uiso 1 1 calc GR . . . .
H36C H 0.2658 0.8498 0.5342 0.085 Uiso 1 1 calc GR . . . .
C34 C 0.43540(18) 0.95491(9) 0.59030(9) 0.0510(5) Uani 1 1 d . . . . .
H34A H 0.4948 0.9736 0.5764 0.076 Uiso 1 1 calc GR . . . .
H34B H 0.4590 0.9362 0.6295 0.076 Uiso 1 1 calc GR . . . .
H34C H 0.3822 0.9835 0.5950 0.076 Uiso 1 1 calc GR . . . .
C28 C 0.25284(19) 1.00476(9) 0.41055(11) 0.0617(6) Uani 1 1 d . . . . .
H28 H 0.2100 1.0379 0.4056 0.074 Uiso 1 1 calc R . . . .
C33 C 0.28904(18) 0.89993(9) 0.25227(9) 0.0528(5) Uani 1 1 d . . . . .
H33A H 0.2246 0.8860 0.2648 0.079 Uiso 1 1 calc GR . . . .
H33B H 0.3082 0.8748 0.2206 0.079 Uiso 1 1 calc GR . . . .
H33C H 0.2780 0.9388 0.2362 0.079 Uiso 1 1 calc GR . . . .
C50 C 0.0909(2) 0.68019(10) 0.62729(9) 0.0579(5) Uani 1 1 d . . . . .
H50A H 0.0261 0.6617 0.6080 0.087 Uiso 1 1 calc GR . . . .
H50B H 0.0744 0.7162 0.6459 0.087 Uiso 1 1 calc GR . . . .
H50C H 0.1280 0.6549 0.6587 0.087 Uiso 1 1 calc GR . . . .
C61 C -0.04186(15) 0.86696(8) 0.42930(9) 0.0636(7) Uani 1 1 d D . . . .
H61 H -0.0251 0.8371 0.4616 0.076 Uiso 0.7 1 calc R . P B 1
H61A H -0.0118 0.9044 0.4191 0.076 Uiso 0.3 1 calc R . P C 2
C47 C 0.0385(2) 0.47947(10) 0.40439(11) 0.0648(6) Uani 1 1 d . . . . .
H47A H 0.0999 0.4545 0.4087 0.097 Uiso 1 1 calc GR . . . .
H47B H -0.0082 0.4705 0.3664 0.097 Uiso 1 1 calc GR . . . .
H47C H 0.0015 0.4734 0.4388 0.097 Uiso 1 1 calc GR . . . .
C60 C -0.1483(2) 0.89282(15) 0.43183(13) 0.0855(9) Uani 1 1 d . . . . .
H60A H -0.1649 0.9211 0.3992 0.128 Uiso 1 1 calc GR . . . .
H60B H -0.1473 0.9115 0.4713 0.128 Uiso 1 1 calc GR . . . .
H60C H -0.2013 0.8626 0.4266 0.128 Uiso 1 1 calc GR . . . .
C62 C 0.0310(2) 0.91835(10) 0.44366(15) 0.0571(8) Uani 0.7 1 d D . P D 1
H62A H 0.1023 0.9073 0.4396 0.086 Uiso 0.7 1 calc GR . P D 1
H62B H 0.0296 0.9312 0.4854 0.086 Uiso 0.7 1 calc GR . P D 1
H62C H 0.0076 0.9494 0.4152 0.086 Uiso 0.7 1 calc GR . P D 1
C63 C 0.0430(3) 0.8578(3) 0.48488(14) 0.0532(17) Uani 0.3 1 d D . P D 2
H63A H 0.0675 0.8182 0.4855 0.080 Uiso 0.3 1 calc GR . P D 2
H63B H 0.0142 0.8656 0.5221 0.080 Uiso 0.3 1 calc GR . P D 2
H63C H 0.1016 0.8837 0.4827 0.080 Uiso 0.3 1 calc GR . P D 2
H2 H 0.2175(18) 0.7958(9) 0.3331(10) 0.058(6) Uiso 1 1 d . . . . .
C12A C 0.6428(7) 0.8283(3) 0.4666(7) 0.031(2) Uani 0.302(15) 1 d . . P A 2
H12C H 0.6896 0.8277 0.5064 0.038 Uiso 0.302(15) 1 calc R . P A 2
H12D H 0.6844 0.8231 0.4334 0.038 Uiso 0.302(15) 1 calc R . P A 2
loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0181 0.0091 '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 0.0311 0.0180 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0492 0.0322 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
P P 0.2955 0.4335 '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
O1 P1 C3 99.14(6) . . ?
O1 P1 C1 99.82(6) . . ?
C1 P1 C3 82.49(6) . . ?
C3 P2 H2 101.6(9) . . ?
C1 P2 C3 81.47(6) . . ?
C1 P2 H2 101.2(10) . . ?
C5 O1 P1 124.18(10) . . ?
C25 N2 C11 118.43(12) . . ?
C2 N2 C25 126.92(12) . . ?
C2 N2 C11 112.04(12) . . ?
C4 N3 C39 125.18(12) . . ?
C4 N3 C37 110.45(12) . . ?
C39 N3 C37 119.13(11) . . ?
C2 N1 C13 123.88(12) . . ?
C2 N1 C12 109.95(17) . . ?
C2 N1 C12A 110.8(3) . . ?
C13 N1 C12A 108.9(4) . . ?
C12 N1 C13 121.9(2) . . ?
C4 N4 C51 121.29(12) . . ?
C4 N4 C38 110.32(12) . . ?
C51 N4 C38 117.07(12) . . ?
C26 C25 N2 118.81(13) . . ?
C26 C25 C30 122.16(14) . . ?
C30 C25 N2 118.87(13) . . ?
N3 C4 N4 106.65(12) . . ?
C3 C4 N3 129.75(13) . . ?
C3 C4 N4 123.59(13) . . ?
N2 C2 N1 107.18(12) . . ?
C1 C2 N2 127.05(13) . . ?
C1 C2 N1 125.78(13) . . ?
C18 C13 N1 120.40(12) . . ?
C14 C13 N1 117.87(13) . . ?
C14 C13 C18 121.49(13) . . ?
C13 C18 C20 123.00(13) . . ?
C17 C18 C13 117.77(13) . . ?
C17 C18 C20 119.15(13) . . ?
C13 C14 C23 121.63(13) . . ?
C15 C14 C13 118.05(14) . . ?
C15 C14 C23 120.30(13) . . ?
C44 C39 N3 117.50(13) . . ?
C40 C39 N3 120.66(13) . . ?
C40 C39 C44 121.72(14) . . ?
C56 C51 N4 120.24(14) . . ?
C56 C51 C52 121.47(14) . . ?
C52 C51 N4 118.26(14) . . ?
P1 C3 P2 97.60(7) . . ?
C4 C3 P1 134.99(11) . . ?
C4 C3 P2 126.66(11) . . ?
C51 C56 C58 123.92(14) . . ?
C55 C56 C51 117.79(15) . . ?
C55 C56 C58 118.27(15) . . ?
O1 C5 C10 115.61(14) . . ?
O1 C5 C6 124.61(14) . . ?
C6 C5 C10 119.76(14) . . ?
C18 C17 H17 119.3 . . ?
C16 C17 C18 121.40(14) . . ?
C16 C17 H17 119.3 . . ?
P1 C1 P2 98.05(7) . . ?
C2 C1 P1 129.97(11) . . ?
C2 C1 P2 130.67(11) . . ?
C17 C16 H16 120.0 . . ?
C15 C16 C17 120.00(14) . . ?
C15 C16 H16 120.0 . . ?
C39 C44 C46 122.01(14) . . ?
C43 C44 C39 117.52(15) . . ?
C43 C44 C46 120.46(15) . . ?
C14 C15 H15 119.4 . . ?
C16 C15 C14 121.20(14) . . ?
C16 C15 H15 119.4 . . ?
C39 C40 C49 122.21(14) . . ?
C41 C40 C39 117.93(15) . . ?
C41 C40 C49 119.72(15) . . ?
N2 C11 H11A 111.5 . . ?
N2 C11 H11B 111.5 . . ?
N2 C11 H11C 110.0 . . ?
N2 C11 H11D 110.0 . . ?
N2 C11 C12 101.18(19) . . ?
N2 C11 C12A 108.2(3) . . ?
H11A C11 H11B 109.4 . . ?
H11C C11 H11D 108.4 . . ?
C12 C11 H11A 111.5 . . ?
C12 C11 H11B 111.5 . . ?
C12A C11 H11C 110.0 . . ?
C12A C11 H11D 110.0 . . ?
C18 C20 H20 107.7 . . ?
C18 C20 C21 111.99(13) . . ?
C18 C20 C19 110.96(13) . . ?
C21 C20 H20 107.7 . . ?
C21 C20 C19 110.53(13) . . ?
C19 C20 H20 107.7 . . ?
C25 C26 C35 122.04(14) . . ?
C27 C26 C25 117.69(15) . . ?
C27 C26 C35 120.19(15) . . ?
C25 C30 C32 121.65(14) . . ?
C29 C30 C25 117.62(16) . . ?
C29 C30 C32 120.73(15) . . ?
C26 C35 H35 107.9 . . ?
C26 C35 C36 109.79(15) . . ?
C26 C35 C34 112.79(14) . . ?
C36 C35 H35 107.9 . . ?
C34 C35 H35 107.9 . . ?
C34 C35 C36 110.36(15) . . ?
C14 C23 H23 107.8 . . ?
C14 C23 C22 110.57(15) . . ?
C14 C23 C24 112.34(14) . . ?
C22 C23 H23 107.8 . . ?
C24 C23 H23 107.8 . . ?
C24 C23 C22 110.43(16) . . ?
C5 C10 H10 120.0 . . ?
C9 C10 C5 120.09(16) . . ?
C9 C10 H10 120.0 . . ?
C30 C32 H32 107.1 . . ?
C30 C32 C31 111.22(15) . . ?
C30 C32 C33 113.42(16) . . ?
C31 C32 H32 107.1 . . ?
C31 C32 C33 110.50(15) . . ?
C33 C32 H32 107.1 . . ?
C5 C6 H6 120.3 . . ?
C5 C6 C7 119.44(15) . . ?
C7 C6 H6 120.3 . . ?
C10 C9 H9 119.7 . . ?
C10 C9 C8 120.50(16) . . ?
C8 C9 H9 119.7 . . ?
C56 C55 H55 119.4 . . ?
C54 C55 C56 121.20(17) . . ?
C54 C55 H55 119.4 . . ?
C51 C52 C61 124.26(15) . . ?
C53 C52 C51 118.00(16) . . ?
C53 C52 C61 117.69(16) . . ?
N3 C37 H37A 111.4 . . ?
N3 C37 H37B 111.4 . . ?
N3 C37 C38 101.73(12) . . ?
H37A C37 H37B 109.3 . . ?
C38 C37 H37A 111.4 . . ?
C38 C37 H37B 111.4 . . ?
C20 C21 H21A 109.5 . . ?
C20 C21 H21B 109.5 . . ?
C20 C21 H21C 109.5 . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C44 C46 H46 107.3 . . ?
C44 C46 C47 113.00(16) . . ?
C45 C46 C44 111.62(14) . . ?
C45 C46 H46 107.3 . . ?
C45 C46 C47 109.93(16) . . ?
C47 C46 H46 107.3 . . ?
C40 C41 H41 119.4 . . ?
C42 C41 C40 121.22(16) . . ?
C42 C41 H41 119.4 . . ?
C56 C58 H58 107.8 . . ?
C56 C58 C57 112.33(15) . . ?
C56 C58 C59 110.43(15) . . ?
C57 C58 H58 107.8 . . ?
C57 C58 C59 110.62(16) . . ?
C59 C58 H58 107.8 . . ?
C6 C7 H7 119.4 . . ?
C8 C7 C6 121.16(17) . . ?
C8 C7 H7 119.4 . . ?
N4 C38 C37 102.00(12) . . ?
N4 C38 H38A 111.4 . . ?
N4 C38 H38B 111.4 . . ?
C37 C38 H38A 111.4 . . ?
C37 C38 H38B 111.4 . . ?
H38A C38 H38B 109.2 . . ?
C41 C42 H42 120.0 . . ?
C43 C42 C41 120.09(16) . . ?
C43 C42 H42 120.0 . . ?
C9 C8 H8 120.5 . . ?
C7 C8 C9 119.04(15) . . ?
C7 C8 H8 120.5 . . ?
C44 C43 H43 119.4 . . ?
C42 C43 C44 121.24(16) . . ?
C42 C43 H43 119.4 . . ?
C40 C49 H49 108.0 . . ?
C40 C49 C48 112.92(16) . . ?
C40 C49 C50 109.13(15) . . ?
C48 C49 H49 108.0 . . ?
C48 C49 C50 110.51(17) . . ?
C50 C49 H49 108.0 . . ?
C55 C54 H54 119.9 . . ?
C53 C54 C55 120.17(16) . . ?
C53 C54 H54 119.9 . . ?
C52 C53 H53 119.3 . . ?
C54 C53 C52 121.37(16) . . ?
C54 C53 H53 119.3 . . ?
C46 C45 H45A 109.5 . . ?
C46 C45 H45B 109.5 . . ?
C46 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C26 C27 H27 119.6 . . ?
C28 C27 C26 120.77(17) . . ?
C28 C27 H27 119.6 . . ?
C20 C19 H19A 109.5 . . ?
C20 C19 H19B 109.5 . . ?
C20 C19 H19C 109.5 . . ?
H19A C19 H19B 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C30 C29 H29 119.5 . . ?
C28 C29 C30 120.90(18) . . ?
C28 C29 H29 119.5 . . ?
C32 C31 H31A 109.5 . . ?
C32 C31 H31B 109.5 . . ?
C32 C31 H31C 109.5 . . ?
H31A C31 H31B 109.5 . . ?
H31A C31 H31C 109.5 . . ?
H31B C31 H31C 109.5 . . ?
C23 C22 H22A 109.5 . . ?
C23 C22 H22B 109.5 . . ?
C23 C22 H22C 109.5 . . ?
H22A C22 H22B 109.5 . . ?
H22A C22 H22C 109.5 . . ?
H22B C22 H22C 109.5 . . ?
C58 C57 H57A 109.5 . . ?
C58 C57 H57B 109.5 . . ?
C58 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
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 . . ?
C49 C48 H48A 109.5 . . ?
C49 C48 H48B 109.5 . . ?
C49 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
N1 C12 C11 104.7(2) . . ?
N1 C12 H12A 110.8 . . ?
N1 C12 H12B 110.8 . . ?
C11 C12 H12A 110.8 . . ?
C11 C12 H12B 110.8 . . ?
H12A C12 H12B 108.9 . . ?
C35 C36 H36A 109.5 . . ?
C35 C36 H36B 109.5 . . ?
C35 C36 H36C 109.5 . . ?
H36A C36 H36B 109.5 . . ?
H36A C36 H36C 109.5 . . ?
H36B C36 H36C 109.5 . . ?
C35 C34 H34A 109.5 . . ?
C35 C34 H34B 109.5 . . ?
C35 C34 H34C 109.5 . . ?
H34A C34 H34B 109.5 . . ?
H34A C34 H34C 109.5 . . ?
H34B C34 H34C 109.5 . . ?
C27 C28 H28 119.6 . . ?
C29 C28 C27 120.73(17) . . ?
C29 C28 H28 119.6 . . ?
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 . . ?
C49 C50 H50A 109.5 . . ?
C49 C50 H50B 109.5 . . ?
C49 C50 H50C 109.5 . . ?
H50A C50 H50B 109.5 . . ?
H50A C50 H50C 109.5 . . ?
H50B C50 H50C 109.5 . . ?
C52 C61 H61 110.2 . . ?
C52 C61 H61A 92.9 . . ?
C60 C61 C52 112.10(17) . . ?
C60 C61 H61 110.2 . . ?
C60 C61 H61A 92.9 . . ?
C60 C61 C62 102.3(2) . . ?
C60 C61 C63 124.4(3) . . ?
C62 C61 C52 111.73(19) . . ?
C62 C61 H61 110.2 . . ?
C63 C61 C52 122.8(2) . . ?
C63 C61 H61A 92.9 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C61 C60 H60A 109.5 . . ?
C61 C60 H60B 109.5 . . ?
C61 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C61 C62 H62A 109.5 . . ?
C61 C62 H62B 109.5 . . ?
C61 C62 H62C 109.5 . . ?
H62A C62 H62B 109.5 . . ?
H62A C62 H62C 109.5 . . ?
H62B C62 H62C 109.5 . . ?
C61 C63 H63A 109.5 . . ?
C61 C63 H63B 109.5 . . ?
C61 C63 H63C 109.5 . . ?
H63A C63 H63B 109.5 . . ?
H63A C63 H63C 109.5 . . ?
H63B C63 H63C 109.5 . . ?
N1 C12A H12C 112.0 . . ?
N1 C12A H12D 112.0 . . ?
C11 C12A N1 98.9(5) . . ?
C11 C12A H12C 112.0 . . ?
C11 C12A H12D 112.0 . . ?
H12C C12A H12D 109.7 . . ?
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
P1 O1 1.7093(11) . ?
P1 C3 1.8112(14) . ?
P1 C1 1.8077(14) . ?
P2 C3 1.8326(15) . ?
P2 C1 1.8238(15) . ?
P2 H2 1.35(2) . ?
O1 C5 1.3708(17) . ?
N2 C25 1.4345(18) . ?
N2 C2 1.3818(18) . ?
N2 C11 1.4642(19) . ?
N3 C4 1.3853(18) . ?
N3 C39 1.4336(18) . ?
N3 C37 1.4668(18) . ?
N1 C2 1.3948(18) . ?
N1 C13 1.4335(18) . ?
N1 C12 1.421(4) . ?
N1 C12A 1.601(9) . ?
N4 C4 1.3975(18) . ?
N4 C51 1.4443(18) . ?
N4 C38 1.467(2) . ?
C25 C26 1.401(2) . ?
C25 C30 1.401(2) . ?
C4 C3 1.365(2) . ?
C2 C1 1.356(2) . ?
C13 C18 1.410(2) . ?
C13 C14 1.404(2) . ?
C18 C17 1.392(2) . ?
C18 C20 1.523(2) . ?
C14 C15 1.395(2) . ?
C14 C23 1.516(2) . ?
C39 C44 1.406(2) . ?
C39 C40 1.400(2) . ?
C51 C56 1.402(2) . ?
C51 C52 1.404(2) . ?
C56 C55 1.399(2) . ?
C56 C58 1.520(2) . ?
C5 C10 1.394(2) . ?
C5 C6 1.385(2) . ?
C17 H17 0.9300 . ?
C17 C16 1.381(2) . ?
C16 H16 0.9300 . ?
C16 C15 1.380(2) . ?
C44 C46 1.523(2) . ?
C44 C43 1.400(2) . ?
C15 H15 0.9300 . ?
C40 C41 1.393(2) . ?
C40 C49 1.517(2) . ?
C11 H11A 0.9700 . ?
C11 H11B 0.9700 . ?
C11 H11C 0.9700 . ?
C11 H11D 0.9700 . ?
C11 C12 1.538(4) . ?
C11 C12A 1.482(8) . ?
C20 H20 0.9800 . ?
C20 C21 1.529(2) . ?
C20 C19 1.534(2) . ?
C26 C35 1.517(2) . ?
C26 C27 1.395(2) . ?
C30 C32 1.519(2) . ?
C30 C29 1.395(2) . ?
C35 H35 0.9800 . ?
C35 C36 1.526(2) . ?
C35 C34 1.523(2) . ?
C23 H23 0.9800 . ?
C23 C22 1.532(3) . ?
C23 C24 1.523(2) . ?
C10 H10 0.9300 . ?
C10 C9 1.383(2) . ?
C32 H32 0.9800 . ?
C32 C31 1.528(3) . ?
C32 C33 1.533(2) . ?
C6 H6 0.9300 . ?
C6 C7 1.389(2) . ?
C9 H9 0.9300 . ?
C9 C8 1.387(3) . ?
C55 H55 0.9300 . ?
C55 C54 1.375(3) . ?
C52 C53 1.391(2) . ?
C52 C61 1.518(2) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C37 C38 1.513(2) . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C46 H46 0.9800 . ?
C46 C45 1.517(2) . ?
C46 C47 1.538(3) . ?
C41 H41 0.9300 . ?
C41 C42 1.378(3) . ?
C58 H58 0.9800 . ?
C58 C57 1.527(3) . ?
C58 C59 1.535(3) . ?
C7 H7 0.9300 . ?
C7 C8 1.383(3) . ?
C38 H38A 0.9700 . ?
C38 H38B 0.9700 . ?
C42 H42 0.9300 . ?
C42 C43 1.376(3) . ?
C8 H8 0.9300 . ?
C43 H43 0.9300 . ?
C49 H49 0.9800 . ?
C49 C48 1.524(3) . ?
C49 C50 1.538(3) . ?
C54 H54 0.9300 . ?
C54 C53 1.372(3) . ?
C53 H53 0.9300 . ?
C45 H45A 0.9600 . ?
C45 H45B 0.9600 . ?
C45 H45C 0.9600 . ?
C27 H27 0.9300 . ?
C27 C28 1.377(3) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C29 H29 0.9300 . ?
C29 C28 1.375(3) . ?
C31 H31A 0.9600 . ?
C31 H31B 0.9600 . ?
C31 H31C 0.9600 . ?
C22 H22A 0.9600 . ?
C22 H22B 0.9600 . ?
C22 H22C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C24 H24A 0.9600 . ?
C24 H24B 0.9600 . ?
C24 H24C 0.9600 . ?
C48 H48A 0.9600 . ?
C48 H48B 0.9600 . ?
C48 H48C 0.9600 . ?
C59 H59A 0.9600 . ?
C59 H59B 0.9600 . ?
C59 H59C 0.9600 . ?
C12 H12A 0.9700 . ?
C12 H12B 0.9700 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C34 H34A 0.9600 . ?
C34 H34B 0.9600 . ?
C34 H34C 0.9600 . ?
C28 H28 0.9300 . ?
C33 H33A 0.9600 . ?
C33 H33B 0.9600 . ?
C33 H33C 0.9600 . ?
C50 H50A 0.9600 . ?
C50 H50B 0.9600 . ?
C50 H50C 0.9600 . ?
C61 H61 0.9800 . ?
C61 H61A 0.9800 . ?
C61 C60 1.486(3) . ?
C61 C62 1.50011(11) . ?
C61 C63 1.49997(11) . ?
C47 H47A 0.9600 . ?
C47 H47B 0.9600 . ?
C47 H47C 0.9600 . ?
C60 H60A 0.9600 . ?
C60 H60B 0.9600 . ?
C60 H60C 0.9600 . ?
C62 H62A 0.9600 . ?
C62 H62B 0.9600 . ?
C62 H62C 0.9600 . ?
C63 H63A 0.9600 . ?
C63 H63B 0.9600 . ?
C63 H63C 0.9600 . ?
C12A H12C 0.9700 . ?
C12A H12D 0.9700 . ?
loop_
_smtbx_masks_void_nr
_smtbx_masks_void_average_x
_smtbx_masks_void_average_y
_smtbx_masks_void_average_z
_smtbx_masks_void_volume
_smtbx_masks_void_count_electrons
_smtbx_masks_void_content
1 -0.058 0.083 0.313 285.4 54.0 ?
2 0.058 -0.083 0.687 285.4 54.0 ?
3 -0.558 0.417 0.813 285.4 54.1 ?
4 -0.442 0.583 0.187 285.4 53.8 ?
