#------------------------------------------------------------------------------
#$Date: 2021-12-25 01:08:11 +0200 (Sat, 25 Dec 2021) $
#$Revision: 271620 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/12/94/7129470.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_7129470
loop_
_publ_author_name
'Fan, Jun'
'Quek, Shina'
'Yang, Ming-Chung'
'Zhang, Zheng-Feng'
'Su, Ming-Der'
'So, Cheuk-Wai'
_publ_section_title
;
 Reversible CO2 activation by a N-phosphinoamidinato digermyne
;
_journal_name_full               'Chemical Communications'
_journal_paper_doi               10.1039/D1CC05391D
_journal_year                    2022
_chemical_formula_sum            'C55 H80 Ge2 N4 O2 P2'
_chemical_formula_weight         1036.35
_space_group_crystal_system      monoclinic
_space_group_IT_number           7
_space_group_name_Hall           'P -2yac'
_space_group_name_H-M_alt        'P 1 n 1'
_atom_sites_solution_hydrogens   geom
_atom_sites_solution_primary     dual
_audit_update_record
;
2021-09-13 deposited with the CCDC.	2021-12-17 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.063(6)
_cell_angle_gamma                90
_cell_formula_units_Z            2
_cell_length_a                   13.5796(14)
_cell_length_b                   13.6534(15)
_cell_length_c                   15.0168(17)
_cell_measurement_reflns_used    9692
_cell_measurement_temperature    100.(2)
_cell_measurement_theta_max      67.8449
_cell_measurement_theta_min      4.2425
_cell_volume                     2777.2(5)
_computing_cell_refinement       'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_data_collection       'APEX3 (Bruker AXS Inc., 2018)'
_computing_data_reduction        'SAINT V8.38A (Bruker AXS Inc., 2017)'
_computing_molecular_graphics    'XP (Bruker AXS Inc., 2018)'
_computing_publication_material  'APEX3 (Bruker AXS Inc., 2018)'
_computing_structure_refinement  'SHELXL-2018/3 (Sheldrick, 2018)'
_computing_structure_solution    'XT, VERSION 2014/5'
_diffrn_ambient_temperature      100.(2)
_diffrn_detector_area_resol_mean 8.3333
_diffrn_measured_fraction_theta_full 0.988
_diffrn_measured_fraction_theta_max 0.988
_diffrn_measurement_device_type  'CCD area detector'
_diffrn_measurement_method       'phi and omega scans'
_diffrn_radiation_monochromator  'Multilayer Mirror'
_diffrn_radiation_type           CuK\a
_diffrn_radiation_wavelength     1.54178
_diffrn_reflns_av_R_equivalents  0.0894
_diffrn_reflns_av_unetI/netI     0.0993
_diffrn_reflns_limit_h_max       16
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_l_max       17
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_number            33072
_diffrn_reflns_theta_full        68.11
_diffrn_reflns_theta_max         68.11
_diffrn_reflns_theta_min         3.24
_diffrn_source                   'Incoatec Microfocus Source'
_diffrn_source_type              'Bruker Kappa Duo APEX2'
_exptl_absorpt_coefficient_mu    2.192
_exptl_absorpt_correction_T_max  0.81
_exptl_absorpt_correction_T_min  0.55
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 - Bruker AXS area detector scaling and absorption correction
;
_exptl_crystal_colour            orange
_exptl_crystal_density_diffrn    1.239
_exptl_crystal_density_method    'not measured'
_exptl_crystal_description       block
_exptl_crystal_F_000             1096
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.120
_exptl_crystal_size_min          0.100
_refine_diff_density_max         0.755
_refine_diff_density_min         -0.768
_refine_ls_abs_structure_details
;

Flack x determined using 3586 quotients [(I+)-(I-)]/[(I+)+(I-)]
(Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259).
;
_refine_ls_abs_structure_Flack   0.13(2)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.030
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     586
_refine_ls_number_reflns         9654
_refine_ls_number_restraints     141
_refine_ls_restrained_S_all      1.026
_refine_ls_R_factor_all          0.0643
_refine_ls_R_factor_gt           0.0582
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.0729P)²+2.4504P] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.1489
_refine_ls_wR_factor_ref         0.1575
_reflns_number_gt                8640
_reflns_number_total             9654
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d1cc05391d2.cif
_cod_data_source_block           scw2310s
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_absorpt_correction_type' value 'Multi-Scan' was
changed to 'multi-scan' in accordance with the
/home/data/users/saulius/crontab/automatic-downloads/rss-feeds/RSC/lib/dictionaries/cif_core.dic
dictionary named 'cif_core.dic' version 2.4.2 last updated on
2011-04-26.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_database_code               7129470
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x+1/2, -y, z+1/2'
loop_
_atom_site_type_symbol
_atom_site_label
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_calc_flag
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_refinement_flags_posn
_atom_site_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C C1 0.6773(3) 0.9406(3) 0.3756(2) 0.0213(13) Uani d . . G 1.0 . .
C C2 0.6204(3) 1.0205(3) 0.3974(2) 0.0266(15) Uani d . . G 1.0 . .
C C3 0.5732(3) 1.0771(3) 0.3302(3) 0.0294(15) Uani d . . G 1.0 . .
H H3 0.534341 1.131694 0.345163 0.035 Uiso calc U . R 1.0 . .
C C4 0.5830(4) 1.0537(3) 0.2412(3) 0.0331(16) Uani d . . G 1.0 . .
H H4 0.550789 1.092312 0.195289 0.04 Uiso calc U . R 1.0 . .
C C5 0.6399(4) 0.9737(4) 0.2194(2) 0.0323(16) Uani d . . G 1.0 . .
H H5 0.646588 0.957732 0.158511 0.039 Uiso calc U . R 1.0 . .
C C6 0.6870(3) 0.9172(3) 0.2865(3) 0.0238(14) Uani d . . G 1.0 . .
C C7 0.7519(5) 0.8314(6) 0.2561(5) 0.0268(15) Uani d . . . 1.0 . .
H H7 0.789068 0.804152 0.31044 0.032 Uiso calc U . R 1.0 . .
C C8 0.6884(7) 0.7493(6) 0.2139(6) 0.036(2) Uani d . . . 1.0 . .
H H8A 0.654296 0.772814 0.158252 0.054 Uiso calc U . R 1.0 . .
H H8B 0.639587 0.728921 0.255229 0.054 Uiso calc U . R 1.0 . .
H H8C 0.730443 0.69348 0.201032 0.054 Uiso calc U . R 1.0 . .
C C9 0.8276(6) 0.8645(7) 0.1914(5) 0.0365(18) Uani d . . . 1.0 . .
H H9A 0.874244 0.811153 0.18271 0.055 Uiso calc U . R 1.0 . .
H H9B 0.863618 0.921688 0.216162 0.055 Uiso calc U . R 1.0 . .
H H9C 0.793472 0.881958 0.133894 0.055 Uiso calc U . R 1.0 . .
C C10 0.6098(6) 1.0547(7) 0.4950(5) 0.0331(18) Uani d . . . 1.0 . .
H H10 0.647207 1.006854 0.534865 0.04 Uiso calc U . R 1.0 . .
C C11 0.6545(8) 1.1521(7) 0.5132(6) 0.046(2) Uani d . . . 1.0 . .
H H11A 0.724119 1.150629 0.499958 0.069 Uiso calc U . R 1.0 . .
H H11B 0.649521 1.168872 0.576136 0.069 Uiso calc U . R 1.0 . .
H H11C 0.619414 1.201275 0.475456 0.069 Uiso calc U . R 1.0 . .
C C12 0.5012(9) 1.0504(11) 0.5183(9) 0.071(3) Uani d . . . 1.0 . .
H H12A 0.497103 1.066007 0.581667 0.107 Uiso calc U . R 1.0 . .
H H12B 0.475018 0.984427 0.50637 0.107 Uiso calc U . R 1.0 . .
H H12C 0.462324 1.098001 0.481833 0.107 Uiso calc U . R 1.0 . .
C C13 0.7966(4) 0.9011(5) 0.5023(4) 0.0170(12) Uani d . . . 1.0 . .
C C14 0.8608(3) 0.9869(3) 0.4858(2) 0.0207(13) Uani d . . G 1.0 . .
C C15 0.8867(3) 1.0098(3) 0.4004(2) 0.0230(13) Uani d . . G 1.0 . .
H H15 0.857704 0.975064 0.350353 0.028 Uiso calc U . R 1.0 . .
C C16 0.9552(3) 1.0834(3) 0.3882(2) 0.0291(15) Uani d . . G 1.0 . .
H H16 0.972907 1.099014 0.329763 0.035 Uiso calc U . R 1.0 . .
C C17 0.9976(3) 1.1342(3) 0.4614(3) 0.0351(17) Uani d . . G 1.0 . .
H H17 1.044408 1.184489 0.453013 0.042 Uiso calc U . R 1.0 . .
C C18 0.9717(3) 1.1113(3) 0.5468(3) 0.0370(17) Uani d . . G 1.0 . .
H H18 1.000707 1.146015 0.596854 0.044 Uiso calc U . R 1.0 . .
C C19 0.9032(3) 1.0377(4) 0.5590(2) 0.0289(14) Uani d . . G 1.0 . .
H H19 0.885504 1.022065 0.617447 0.035 Uiso calc U . R 1.0 . .
C C20 0.8437(6) 0.6476(6) 0.5989(5) 0.0302(17) Uani d . . . 1.0 . .
C C21 0.8926(6) 0.6515(7) 0.5107(6) 0.0342(18) Uani d . . . 1.0 . .
H H21A 0.92849 0.713417 0.506696 0.051 Uiso calc U . R 1.0 . .
H H21B 0.842022 0.646822 0.461062 0.051 Uiso calc U . R 1.0 . .
H H21C 0.938903 0.596663 0.507771 0.051 Uiso calc U . R 1.0 . .
C C22 0.7845(8) 0.5523(7) 0.6001(7) 0.050(2) Uani d . . . 1.0 . .
H H22A 0.731945 0.553459 0.551966 0.074 Uiso calc U . R 1.0 . .
H H22B 0.755326 0.545897 0.6577 0.074 Uiso calc U . R 1.0 . .
H H22C 0.828384 0.496631 0.591615 0.074 Uiso calc U . R 1.0 . .
C C23 0.9238(9) 0.6506(9) 0.6742(6) 0.061(3) Uani d . . . 1.0 . .
H H23A 0.973526 0.600585 0.664316 0.091 Uiso calc U . R 1.0 . .
H H23B 0.89468 0.637917 0.731004 0.091 Uiso calc U . R 1.0 . .
H H23C 0.954899 0.715431 0.676214 0.091 Uiso calc U . R 1.0 . .
C C24 0.7184(7) 0.7841(7) 0.7131(6) 0.046(2) Uani d . . . 1.0 . .
C C25 0.8048(7) 0.8242(7) 0.7763(6) 0.049(2) Uani d . . . 1.0 . .
H H25A 0.779035 0.847685 0.831751 0.073 Uiso calc U . R 1.0 . .
H H25B 0.837023 0.878454 0.746931 0.073 Uiso calc U . R 1.0 . .
H H25C 0.852939 0.771896 0.789959 0.073 Uiso calc U . R 1.0 . .
C C26 0.6736(8) 0.6933(7) 0.7569(6) 0.057(2) Uani d . . . 1.0 . .
H H26A 0.723608 0.641624 0.764205 0.085 Uiso calc U . R 1.0 . .
H H26B 0.617118 0.669357 0.718724 0.085 Uiso calc U . R 1.0 . .
H H26C 0.651592 0.711331 0.815451 0.085 Uiso calc U . R 1.0 . .
C C27 0.6412(8) 0.8666(7) 0.6953(7) 0.052(2) Uani d . . . 1.0 . .
H H27A 0.586236 0.842071 0.655618 0.079 Uiso calc U . R 1.0 . .
H H27B 0.672151 0.922271 0.666964 0.079 Uiso calc U . R 1.0 . .
H H27C 0.616348 0.887661 0.751894 0.079 Uiso calc U . R 1.0 . .
C C28 0.4911(10) 0.7219(11) 0.5412(10) 0.022(3) Uani d U P D 0.664(18) A 1
O O1 0.5354(7) 0.7945(7) 0.5006(6) 0.026(2) Uani d U P D 0.664(18) A 1
O O2 0.5347(5) 0.6496(6) 0.5648(6) 0.035(2) Uani d U P D 0.664(18) A 1
C C28A 0.5174(14) 0.780(2) 0.477(2) 0.025(4) Uani d U P D 0.336(18) A 2
O O1A 0.4721(12) 0.7074(14) 0.5163(14) 0.026(4) Uani d U P D 0.336(18) A 2
O O2A 0.4738(11) 0.8527(10) 0.4562(14) 0.041(5) Uani d U P D 0.336(18) A 2
C C29 0.3268(3) 0.5560(3) 0.6343(2) 0.0200(13) Uani d . . G 1.0 . .
C C30 0.3119(3) 0.5745(3) 0.7234(3) 0.0258(15) Uani d . . G 1.0 . .
C C31 0.3542(4) 0.5137(4) 0.7898(2) 0.0316(16) Uani d . . G 1.0 . .
H H31 0.343953 0.526358 0.85062 0.038 Uiso calc U . R 1.0 . .
C C32 0.4114(4) 0.4343(4) 0.7671(3) 0.0380(18) Uani d . . G 1.0 . .
H H32 0.440285 0.392715 0.812446 0.046 Uiso calc U . R 1.0 . .
C C33 0.4263(4) 0.4157(3) 0.6780(3) 0.0306(16) Uani d . . G 1.0 . .
H H33 0.46542 0.361478 0.662529 0.037 Uiso calc U . R 1.0 . .
C C34 0.3840(3) 0.4766(3) 0.6116(2) 0.0203(13) Uani d . . G 1.0 . .
C C35 0.3982(6) 0.4481(6) 0.5143(5) 0.0349(18) Uani d . . . 1.0 . .
H H35 0.366964 0.499816 0.474454 0.042 Uiso calc U . R 1.0 . .
C C36 0.5045(10) 0.4391(10) 0.4948(8) 0.068(3) Uani d . . . 1.0 . .
H H36A 0.538829 0.500712 0.509752 0.102 Uiso calc U . R 1.0 . .
H H36B 0.508973 0.424797 0.431237 0.102 Uiso calc U . R 1.0 . .
H H36C 0.535338 0.385865 0.530592 0.102 Uiso calc U . R 1.0 . .
C C37 0.3446(8) 0.3483(7) 0.4919(6) 0.049(2) Uani d . . . 1.0 . .
H H37A 0.352821 0.330852 0.429514 0.074 Uiso calc U . R 1.0 . .
H H37B 0.274181 0.354739 0.500984 0.074 Uiso calc U . R 1.0 . .
H H37C 0.373485 0.296866 0.531112 0.074 Uiso calc U . R 1.0 . .
C C38 0.2470(5) 0.6591(6) 0.7520(5) 0.0280(16) Uani d . . . 1.0 . .
H H38 0.213792 0.688951 0.696998 0.034 Uiso calc U . R 1.0 . .
C C39 0.1661(6) 0.6255(7) 0.8125(5) 0.0389(19) Uani d . . . 1.0 . .
H H39A 0.126731 0.573397 0.782539 0.058 Uiso calc U . R 1.0 . .
H H39B 0.12324 0.681034 0.824381 0.058 Uiso calc U . R 1.0 . .
H H39C 0.196998 0.600692 0.86904 0.058 Uiso calc U . R 1.0 . .
C C40 0.3083(7) 0.7389(7) 0.8016(6) 0.038(2) Uani d . . . 1.0 . .
H H40A 0.339135 0.712075 0.857295 0.057 Uiso calc U . R 1.0 . .
H H40B 0.265292 0.793776 0.815114 0.057 Uiso calc U . R 1.0 . .
H H40C 0.359679 0.76195 0.763968 0.057 Uiso calc U . R 1.0 . .
C C41 0.2168(5) 0.6033(5) 0.5031(4) 0.0191(13) Uani d . . . 1.0 . .
C C42 0.1490(3) 0.5166(3) 0.5121(2) 0.0203(13) Uani d . . G 1.0 . .
C C43 0.1075(3) 0.4742(3) 0.4340(2) 0.0271(14) Uani d . . G 1.0 . .
H H43 0.128841 0.493944 0.377851 0.033 Uiso calc U . R 1.0 . .
C C44 0.0349(3) 0.4030(3) 0.4381(3) 0.0368(18) Uani d . . G 1.0 . .
H H44 0.006517 0.374023 0.384798 0.044 Uiso calc U . R 1.0 . .
C C45 0.0036(3) 0.3741(3) 0.5203(3) 0.0341(16) Uani d . . G 1.0 . .
H H45 -0.046017 0.325433 0.52315 0.041 Uiso calc U . R 1.0 . .
C C46 0.0451(3) 0.4165(3) 0.5984(2) 0.0285(14) Uani d . . G 1.0 . .
H H46 0.023774 0.396762 0.654557 0.034 Uiso calc U . R 1.0 . .
C C47 0.1178(3) 0.4877(3) 0.5943(2) 0.0235(13) Uani d . . G 1.0 . .
H H47 0.146098 0.516683 0.647612 0.028 Uiso calc U . R 1.0 . .
C C48 0.3265(10) 0.7348(8) 0.3119(7) 0.062(3) Uani d . . . 1.0 . .
C C49 0.2508(12) 0.7069(11) 0.2379(7) 0.095(6) Uani d . . . 1.0 . .
H H49A 0.28419 0.690651 0.184068 0.143 Uiso calc U . R 1.0 . .
H H49B 0.205586 0.761884 0.22524 0.143 Uiso calc U . R 1.0 . .
H H49C 0.213313 0.649859 0.2563 0.143 Uiso calc U . R 1.0 . .
C C50 0.3967(9) 0.6492(8) 0.3312(7) 0.058(3) Uani d . . . 1.0 . .
H H50A 0.35857 0.590003 0.341963 0.088 Uiso calc U . R 1.0 . .
H H50B 0.440531 0.663981 0.384192 0.088 Uiso calc U . R 1.0 . .
H H50C 0.43622 0.638703 0.279927 0.088 Uiso calc U . R 1.0 . .
C C51 0.3943(10) 0.8264(9) 0.2944(9) 0.078(4) Uani d . . . 1.0 . .
H H51A 0.437716 0.810658 0.246977 0.116 Uiso calc U . R 1.0 . .
H H51B 0.434359 0.842677 0.349233 0.116 Uiso calc U . R 1.0 . .
H H51C 0.352673 0.882593 0.276095 0.116 Uiso calc U . R 1.0 . .
C C52 0.1774(7) 0.8609(7) 0.4146(6) 0.040(2) Uani d . . . 1.0 . .
C C53 0.2351(10) 0.9553(7) 0.4225(10) 0.068(4) Uani d . . . 1.0 . .
H H53A 0.278803 0.959875 0.3735 0.103 Uiso calc U . R 1.0 . .
H H53B 0.27469 0.956561 0.479699 0.103 Uiso calc U . R 1.0 . .
H H53C 0.189293 1.010886 0.419602 0.103 Uiso calc U . R 1.0 . .
C C54 0.1054(11) 0.8605(11) 0.3317(8) 0.082(5) Uani d . . . 1.0 . .
H H54A 0.053494 0.909204 0.338701 0.123 Uiso calc U . R 1.0 . .
H H54B 0.075514 0.7954 0.324108 0.123 Uiso calc U . R 1.0 . .
H H54C 0.140909 0.876595 0.279028 0.123 Uiso calc U . R 1.0 . .
C C55 0.1175(6) 0.8499(7) 0.4978(6) 0.0373(19) Uani d . . . 1.0 . .
H H55A 0.069458 0.903323 0.49919 0.056 Uiso calc U . R 1.0 . .
H H55B 0.162397 0.852339 0.551839 0.056 Uiso calc U . R 1.0 . .
H H55C 0.082648 0.786963 0.495257 0.056 Uiso calc U . R 1.0 . .
Ge Ge1 0.65831(5) 0.74300(6) 0.45754(5) 0.0268(2) Uani d . . D 1.0 . .
Ge Ge2 0.35029(5) 0.75871(6) 0.56503(5) 0.0274(2) Uani d . . D 1.0 . .
N N1 0.7189(4) 0.8760(5) 0.4454(4) 0.0211(12) Uani d . . . 1.0 . .
N N2 0.8249(4) 0.8509(4) 0.5756(4) 0.0237(13) Uani d . . . 1.0 . .
N N3 0.2896(4) 0.6233(4) 0.5665(4) 0.0177(11) Uani d . . . 1.0 . .
N N4 0.1951(5) 0.6568(5) 0.4316(4) 0.0284(14) Uani d . . . 1.0 . .
P P1 0.75749(16) 0.75374(13) 0.59766(13) 0.0270(5) Uani d . . . 1.0 . .
P P2 0.26482(17) 0.75558(15) 0.41887(14) 0.0320(5) Uani d . . . 1.0 . .
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'
Ge Ge -1.0885 0.8855 '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_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle
_geom_angle_publ_flag
C2 C1 C6 . . 120.0 ?
C2 C1 N1 . . 120.0(3) ?
C6 C1 N1 . . 119.7(3) ?
C1 C2 C3 . . 120.0 ?
C1 C2 C10 . . 123.2(4) ?
C3 C2 C10 . . 116.7(4) ?
C2 C3 C4 . . 120.0 ?
C2 C3 H3 . . 120.0 ?
C4 C3 H3 . . 120.0 ?
C5 C4 C3 . . 120.0 ?
C5 C4 H4 . . 120.0 ?
C3 C4 H4 . . 120.0 ?
C4 C5 C6 . . 120.0 ?
C4 C5 H5 . . 120.0 ?
C6 C5 H5 . . 120.0 ?
C5 C6 C1 . . 120.0 ?
C5 C6 C7 . . 116.5(4) ?
C1 C6 C7 . . 123.4(4) ?
C8 C7 C9 . . 109.8(6) ?
C8 C7 C6 . . 111.2(6) ?
C9 C7 C6 . . 112.6(6) ?
C8 C7 H7 . . 107.7 ?
C9 C7 H7 . . 107.7 ?
C6 C7 H7 . . 107.7 ?
C7 C8 H8A . . 109.5 ?
C7 C8 H8B . . 109.5 ?
H8A C8 H8B . . 109.5 ?
C7 C8 H8C . . 109.5 ?
H8A C8 H8C . . 109.5 ?
H8B C8 H8C . . 109.5 ?
C7 C9 H9A . . 109.5 ?
C7 C9 H9B . . 109.5 ?
H9A C9 H9B . . 109.5 ?
C7 C9 H9C . . 109.5 ?
H9A C9 H9C . . 109.5 ?
H9B C9 H9C . . 109.5 ?
C11 C10 C12 . . 112.2(8) ?
C11 C10 C2 . . 112.3(7) ?
C12 C10 C2 . . 110.9(7) ?
C11 C10 H10 . . 107.0 ?
C12 C10 H10 . . 107.0 ?
C2 C10 H10 . . 107.0 ?
C10 C11 H11A . . 109.5 ?
C10 C11 H11B . . 109.5 ?
H11A C11 H11B . . 109.5 ?
C10 C11 H11C . . 109.5 ?
H11A C11 H11C . . 109.5 ?
H11B C11 H11C . . 109.5 ?
C10 C12 H12A . . 109.5 ?
C10 C12 H12B . . 109.5 ?
H12A C12 H12B . . 109.5 ?
C10 C12 H12C . . 109.5 ?
H12A C12 H12C . . 109.5 ?
H12B C12 H12C . . 109.5 ?
N2 C13 N1 . . 124.0(6) ?
N2 C13 C14 . . 113.8(5) ?
N1 C13 C14 . . 122.1(5) ?
C15 C14 C19 . . 120.0 ?
C15 C14 C13 . . 121.3(3) ?
C19 C14 C13 . . 118.4(3) ?
C14 C15 C16 . . 120.0 ?
C14 C15 H15 . . 120.0 ?
C16 C15 H15 . . 120.0 ?
C15 C16 C17 . . 120.0 ?
C15 C16 H16 . . 120.0 ?
C17 C16 H16 . . 120.0 ?
C18 C17 C16 . . 120.0 ?
C18 C17 H17 . . 120.0 ?
C16 C17 H17 . . 120.0 ?
C17 C18 C19 . . 120.0 ?
C17 C18 H18 . . 120.0 ?
C19 C18 H18 . . 120.0 ?
C18 C19 C14 . . 120.0 ?
C18 C19 H19 . . 120.0 ?
C14 C19 H19 . . 120.0 ?
C23 C20 C21 . . 108.3(8) ?
C23 C20 C22 . . 111.4(8) ?
C21 C20 C22 . . 107.6(7) ?
C23 C20 P1 . . 113.8(6) ?
C21 C20 P1 . . 106.1(5) ?
C22 C20 P1 . . 109.3(6) ?
C20 C21 H21A . . 109.5 ?
C20 C21 H21B . . 109.5 ?
H21A C21 H21B . . 109.5 ?
C20 C21 H21C . . 109.5 ?
H21A C21 H21C . . 109.5 ?
H21B C21 H21C . . 109.5 ?
C20 C22 H22A . . 109.5 ?
C20 C22 H22B . . 109.5 ?
H22A C22 H22B . . 109.5 ?
C20 C22 H22C . . 109.5 ?
H22A C22 H22C . . 109.5 ?
H22B C22 H22C . . 109.5 ?
C20 C23 H23A . . 109.5 ?
C20 C23 H23B . . 109.5 ?
H23A C23 H23B . . 109.5 ?
C20 C23 H23C . . 109.5 ?
H23A C23 H23C . . 109.5 ?
H23B C23 H23C . . 109.5 ?
C26 C24 C27 . . 112.0(8) ?
C26 C24 C25 . . 109.0(8) ?
C27 C24 C25 . . 108.7(8) ?
C26 C24 P1 . . 111.0(6) ?
C27 C24 P1 . . 103.3(6) ?
C25 C24 P1 . . 112.7(6) ?
C24 C25 H25A . . 109.5 ?
C24 C25 H25B . . 109.5 ?
H25A C25 H25B . . 109.5 ?
C24 C25 H25C . . 109.5 ?
H25A C25 H25C . . 109.5 ?
H25B C25 H25C . . 109.5 ?
C24 C26 H26A . . 109.5 ?
C24 C26 H26B . . 109.5 ?
H26A C26 H26B . . 109.5 ?
C24 C26 H26C . . 109.5 ?
H26A C26 H26C . . 109.5 ?
H26B C26 H26C . . 109.5 ?
C24 C27 H27A . . 109.5 ?
C24 C27 H27B . . 109.5 ?
H27A C27 H27B . . 109.5 ?
C24 C27 H27C . . 109.5 ?
H27A C27 H27C . . 109.5 ?
H27B C27 H27C . . 109.5 ?
O2 C28 O1 . . 121.4(9) ?
O2 C28 Ge2 . . 127.3(10) ?
O1 C28 Ge2 . . 111.0(7) ?
C28 O1 Ge1 . . 107.9(5) ?
O2A C28A O1A . . 120.3(14) ?
O2A C28A Ge1 . . 129.3(17) ?
O1A C28A Ge1 . . 110.3(10) ?
C28A O1A Ge2 . . 108.8(9) ?
C30 C29 C34 . . 120.0 ?
C30 C29 N3 . . 119.8(3) ?
C34 C29 N3 . . 120.0(3) ?
C29 C30 C31 . . 120.0 ?
C29 C30 C38 . . 122.2(4) ?
C31 C30 C38 . . 117.7(4) ?
C32 C31 C30 . . 120.0 ?
C32 C31 H31 . . 120.0 ?
C30 C31 H31 . . 120.0 ?
C31 C32 C33 . . 120.0 ?
C31 C32 H32 . . 120.0 ?
C33 C32 H32 . . 120.0 ?
C34 C33 C32 . . 120.0 ?
C34 C33 H33 . . 120.0 ?
C32 C33 H33 . . 120.0 ?
C33 C34 C29 . . 120.0 ?
C33 C34 C35 . . 117.2(4) ?
C29 C34 C35 . . 122.7(4) ?
C36 C35 C34 . . 113.2(7) ?
C36 C35 C37 . . 108.9(8) ?
C34 C35 C37 . . 109.6(7) ?
C36 C35 H35 . . 108.3 ?
C34 C35 H35 . . 108.3 ?
C37 C35 H35 . . 108.3 ?
C35 C36 H36A . . 109.5 ?
C35 C36 H36B . . 109.5 ?
H36A C36 H36B . . 109.5 ?
C35 C36 H36C . . 109.5 ?
H36A C36 H36C . . 109.5 ?
H36B C36 H36C . . 109.5 ?
C35 C37 H37A . . 109.5 ?
C35 C37 H37B . . 109.5 ?
H37A C37 H37B . . 109.5 ?
C35 C37 H37C . . 109.5 ?
H37A C37 H37C . . 109.5 ?
H37B C37 H37C . . 109.5 ?
C40 C38 C30 . . 111.7(6) ?
C40 C38 C39 . . 108.1(6) ?
C30 C38 C39 . . 112.8(7) ?
C40 C38 H38 . . 108.0 ?
C30 C38 H38 . . 108.0 ?
C39 C38 H38 . . 108.0 ?
C38 C39 H39A . . 109.5 ?
C38 C39 H39B . . 109.5 ?
H39A C39 H39B . . 109.5 ?
C38 C39 H39C . . 109.5 ?
H39A C39 H39C . . 109.5 ?
H39B C39 H39C . . 109.5 ?
C38 C40 H40A . . 109.5 ?
C38 C40 H40B . . 109.5 ?
H40A C40 H40B . . 109.5 ?
C38 C40 H40C . . 109.5 ?
H40A C40 H40C . . 109.5 ?
H40B C40 H40C . . 109.5 ?
N4 C41 N3 . . 124.9(6) ?
N4 C41 C42 . . 113.9(6) ?
N3 C41 C42 . . 121.1(5) ?
C43 C42 C47 . . 120.0 ?
C43 C42 C41 . . 117.6(3) ?
C47 C42 C41 . . 121.8(3) ?
C42 C43 C44 . . 120.0 ?
C42 C43 H43 . . 120.0 ?
C44 C43 H43 . . 120.0 ?
C43 C44 C45 . . 120.0 ?
C43 C44 H44 . . 120.0 ?
C45 C44 H44 . . 120.0 ?
C46 C45 C44 . . 120.0 ?
C46 C45 H45 . . 120.0 ?
C44 C45 H45 . . 120.0 ?
C45 C46 C47 . . 120.0 ?
C45 C46 H46 . . 120.0 ?
C47 C46 H46 . . 120.0 ?
C46 C47 C42 . . 120.0 ?
C46 C47 H47 . . 120.0 ?
C42 C47 H47 . . 120.0 ?
C49 C48 C50 . . 109.3(10) ?
C49 C48 C51 . . 116.8(10) ?
C50 C48 C51 . . 105.9(11) ?
C49 C48 P2 . . 110.2(9) ?
C50 C48 P2 . . 105.2(6) ?
C51 C48 P2 . . 108.7(8) ?
C48 C49 H49A . . 109.5 ?
C48 C49 H49B . . 109.5 ?
H49A C49 H49B . . 109.5 ?
C48 C49 H49C . . 109.5 ?
H49A C49 H49C . . 109.5 ?
H49B C49 H49C . . 109.5 ?
C48 C50 H50A . . 109.5 ?
C48 C50 H50B . . 109.5 ?
H50A C50 H50B . . 109.5 ?
C48 C50 H50C . . 109.5 ?
H50A C50 H50C . . 109.5 ?
H50B C50 H50C . . 109.5 ?
C48 C51 H51A . . 109.5 ?
C48 C51 H51B . . 109.5 ?
H51A C51 H51B . . 109.5 ?
C48 C51 H51C . . 109.5 ?
H51A C51 H51C . . 109.5 ?
H51B C51 H51C . . 109.5 ?
C53 C52 C54 . . 111.5(10) ?
C53 C52 C55 . . 108.6(9) ?
C54 C52 C55 . . 108.4(9) ?
C53 C52 P2 . . 109.3(7) ?
C54 C52 P2 . . 113.3(7) ?
C55 C52 P2 . . 105.5(6) ?
C52 C53 H53A . . 109.5 ?
C52 C53 H53B . . 109.5 ?
H53A C53 H53B . . 109.5 ?
C52 C53 H53C . . 109.5 ?
H53A C53 H53C . . 109.5 ?
H53B C53 H53C . . 109.5 ?
C52 C54 H54A . . 109.5 ?
C52 C54 H54B . . 109.5 ?
H54A C54 H54B . . 109.5 ?
C52 C54 H54C . . 109.5 ?
H54A C54 H54C . . 109.5 ?
H54B C54 H54C . . 109.5 ?
C52 C55 H55A . . 109.5 ?
C52 C55 H55B . . 109.5 ?
H55A C55 H55B . . 109.5 ?
C52 C55 H55C . . 109.5 ?
H55A C55 H55C . . 109.5 ?
H55B C55 H55C . . 109.5 ?
O1 Ge1 N1 . . 94.0(3) ?
N1 Ge1 C28A . . 100.5(8) ?
O1 Ge1 P1 . . 97.2(3) ?
N1 Ge1 P1 . . 79.50(17) ?
C28A Ge1 P1 . . 109.4(10) ?
O1A Ge2 N3 . . 91.9(6) ?
N3 Ge2 C28 . . 99.5(4) ?
O1A Ge2 P2 . . 91.0(7) ?
N3 Ge2 P2 . . 79.83(17) ?
C28 Ge2 P2 . . 103.5(4) ?
C13 N1 C1 . . 123.2(6) ?
C13 N1 Ge1 . . 118.5(5) ?
C1 N1 Ge1 . . 118.3(4) ?
C13 N2 P1 . . 116.5(5) ?
C41 N3 C29 . . 124.9(5) ?
C41 N3 Ge2 . . 117.1(5) ?
C29 N3 Ge2 . . 118.0(4) ?
C41 N4 P2 . . 116.6(5) ?
N2 P1 C20 . . 105.6(4) ?
N2 P1 C24 . . 101.7(4) ?
C20 P1 C24 . . 112.2(4) ?
N2 P1 Ge1 . . 98.9(2) ?
C20 P1 Ge1 . . 105.8(3) ?
C24 P1 Ge1 . . 129.3(3) ?
N4 P2 C52 . . 105.2(4) ?
N4 P2 C48 . . 105.4(5) ?
C52 P2 C48 . . 114.0(4) ?
N4 P2 Ge2 . . 98.7(2) ?
C52 P2 Ge2 . . 106.4(3) ?
C48 P2 Ge2 . . 124.4(5) ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_site_symmetry_2
_geom_bond_distance
_geom_bond_publ_flag
C1 C2 . 1.39 ?
C1 C6 . 1.39 ?
C1 N1 . 1.453(7) ?
C2 C3 . 1.39 ?
C2 C10 . 1.554(8) ?
C3 C4 . 1.39 ?
C3 H3 . 0.95 ?
C4 C5 . 1.39 ?
C4 H4 . 0.95 ?
C5 C6 . 1.39 ?
C5 H5 . 0.95 ?
C6 C7 . 1.553(8) ?
C7 C8 . 1.524(11) ?
C7 C9 . 1.533(11) ?
C7 H7 . 1.0 ?
C8 H8A . 0.98 ?
C8 H8B . 0.98 ?
C8 H8C . 0.98 ?
C9 H9A . 0.98 ?
C9 H9B . 0.98 ?
C9 H9C . 0.98 ?
C10 C11 . 1.479(14) ?
C10 C12 . 1.542(13) ?
C10 H10 . 1.0 ?
C11 H11A . 0.98 ?
C11 H11B . 0.98 ?
C11 H11C . 0.98 ?
C12 H12A . 0.98 ?
C12 H12B . 0.98 ?
C12 H12C . 0.98 ?
C13 N2 . 1.329(9) ?
C13 N1 . 1.354(9) ?
C13 C14 . 1.492(7) ?
C14 C15 . 1.39 ?
C14 C19 . 1.39 ?
C15 C16 . 1.39 ?
C15 H15 . 0.95 ?
C16 C17 . 1.39 ?
C16 H16 . 0.95 ?
C17 C18 . 1.39 ?
C17 H17 . 0.95 ?
C18 C19 . 1.39 ?
C18 H18 . 0.95 ?
C19 H19 . 0.95 ?
C20 C23 . 1.514(13) ?
C20 C21 . 1.523(12) ?
C20 C22 . 1.529(13) ?
C20 P1 . 1.863(7) ?
C21 H21A . 0.98 ?
C21 H21B . 0.98 ?
C21 H21C . 0.98 ?
C22 H22A . 0.98 ?
C22 H22B . 0.98 ?
C22 H22C . 0.98 ?
C23 H23A . 0.98 ?
C23 H23B . 0.98 ?
C23 H23C . 0.98 ?
C24 C26 . 1.548(12) ?
C24 C27 . 1.550(13) ?
C24 C25 . 1.556(15) ?
C24 P1 . 1.895(9) ?
C25 H25A . 0.98 ?
C25 H25B . 0.98 ?
C25 H25C . 0.98 ?
C26 H26A . 0.98 ?
C26 H26B . 0.98 ?
C26 H26C . 0.98 ?
C27 H27A . 0.98 ?
C27 H27B . 0.98 ?
C27 H27C . 0.98 ?
C28 O2 . 1.191(16) ?
C28 O1 . 1.330(11) ?
C28 Ge2 . 2.033(13) ?
O1 Ge1 . 1.962(9) ?
C28A O2A . 1.183(19) ?
C28A O1A . 1.329(14) ?
C28A Ge1 . 2.022(17) ?
O1A Ge2 . 1.983(14) ?
C29 C30 . 1.39 ?
C29 C34 . 1.39 ?
C29 N3 . 1.438(6) ?
C30 C31 . 1.39 ?
C30 C38 . 1.533(8) ?
C31 C32 . 1.39 ?
C31 H31 . 0.95 ?
C32 C33 . 1.39 ?
C32 H32 . 0.95 ?
C33 C34 . 1.39 ?
C33 H33 . 0.95 ?
C34 C35 . 1.538(8) ?
C35 C36 . 1.499(14) ?
C35 C37 . 1.570(14) ?
C35 H35 . 1.0 ?
C36 H36A . 0.98 ?
C36 H36B . 0.98 ?
C36 H36C . 0.98 ?
C37 H37A . 0.98 ?
C37 H37B . 0.98 ?
C37 H37C . 0.98 ?
C38 C40 . 1.531(11) ?
C38 C39 . 1.544(11) ?
C38 H38 . 1.0 ?
C39 H39A . 0.98 ?
C39 H39B . 0.98 ?
C39 H39C . 0.98 ?
C40 H40A . 0.98 ?
C40 H40B . 0.98 ?
C40 H40C . 0.98 ?
C41 N4 . 1.315(9) ?
C41 N3 . 1.351(9) ?
C41 C42 . 1.511(7) ?
C42 C43 . 1.39 ?
C42 C47 . 1.39 ?
C43 C44 . 1.39 ?
C43 H43 . 0.95 ?
C44 C45 . 1.39 ?
C44 H44 . 0.95 ?
C45 C46 . 1.39 ?
C45 H45 . 0.95 ?
C46 C47 . 1.39 ?
C46 H46 . 0.95 ?
C47 H47 . 0.95 ?
C48 C49 . 1.51(2) ?
C48 C50 . 1.523(15) ?
C48 C51 . 1.586(16) ?
C48 P2 . 1.885(10) ?
C49 H49A . 0.98 ?
C49 H49B . 0.98 ?
C49 H49C . 0.98 ?
C50 H50A . 0.98 ?
C50 H50B . 0.98 ?
C50 H50C . 0.98 ?
C51 H51A . 0.98 ?
C51 H51B . 0.98 ?
C51 H51C . 0.98 ?
C52 C53 . 1.509(16) ?
C52 C54 . 1.528(15) ?
C52 C55 . 1.546(12) ?
C52 P2 . 1.863(9) ?
C53 H53A . 0.98 ?
C53 H53B . 0.98 ?
C53 H53C . 0.98 ?
C54 H54A . 0.98 ?
C54 H54B . 0.98 ?
C54 H54C . 0.98 ?
C55 H55A . 0.98 ?
C55 H55B . 0.98 ?
C55 H55C . 0.98 ?
Ge1 N1 . 2.007(6) ?
Ge1 P1 . 2.421(2) ?
Ge2 N3 . 2.024(6) ?
Ge2 P2 . 2.409(3) ?
N2 P1 . 1.658(6) ?
N4 P2 . 1.666(8) ?
