# Electronic Supplementary Material (ESI) for Chemical Science.
# This journal is © The Royal Society of Chemistry 2021

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

data_DPP1
_database_code_depnum_ccdc_archive 'CCDC 2001480'
loop_
_audit_author_name
_audit_author_address
'David Schmidt'
;Center for Nanosystems Chemistry at University of Wuerzburg
Germany
;
_audit_update_record             
;
2020-05-06 deposited with the CCDC.	2020-11-18 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C62 H84 N2 O4'
_chemical_formula_sum            'C62 H84 N2 O4'
_chemical_formula_weight         921.31

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'

_space_group_crystal_system      triclinic
_space_group_IT_number           2
_space_group_name_H-M_alt        'P -1'
_space_group_name_Hall           '-P 1'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x, -y, -z'

_cell_length_a                   9.8347(4)
_cell_length_b                   12.6226(5)
_cell_length_c                   12.8064(6)
_cell_angle_alpha                118.5760(10)
_cell_angle_beta                 101.4230(10)
_cell_angle_gamma                94.6720(10)
_cell_volume                     1339.49(10)
_cell_formula_units_Z            1
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9938
_cell_measurement_theta_min      4.05
_cell_measurement_theta_max      72.25

_exptl_crystal_description       block
_exptl_crystal_colour            orange
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.142
_exptl_crystal_F_000             502
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.281
_exptl_crystal_size_mid          0.133
_exptl_crystal_size_min          0.114
_exptl_absorpt_coefficient_mu    0.537
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6000
_exptl_absorpt_correction_T_max  0.7536
_exptl_absorpt_process_details   Bruker-SADABS
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     1.54178
_diffrn_radiation_type           CuK\a
_diffrn_source                   Cu/K(alpha)_ImuS_Microsource
_diffrn_measurement_device_type  Bruker-Kappa-D8Quest_Photon100
_diffrn_measurement_method       omega_and_phi_scan
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            20630
_diffrn_reflns_av_unetI/netI     0.0209
_diffrn_reflns_av_R_equivalents  0.0252
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       11
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       15
_diffrn_reflns_limit_l_min       -15
_diffrn_reflns_limit_l_max       15
_diffrn_reflns_theta_min         4.054
_diffrn_reflns_theta_max         72.294
_diffrn_reflns_theta_full        67.679
_diffrn_measured_fraction_theta_max 0.992
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.992
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.992
_diffrn_reflns_point_group_measured_fraction_full 0.997
_reflns_number_total             5260
_reflns_number_gt                4904
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker APEX3'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0565P)²+0.6920P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         5260
_refine_ls_number_parameters     426
_refine_ls_number_restraints     61
_refine_ls_R_factor_all          0.0492
_refine_ls_R_factor_gt           0.0464
_refine_ls_wR_factor_ref         0.1220
_refine_ls_wR_factor_gt          0.1195
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_restrained_S_all      1.107
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
O1 O 0.79345(10) 1.13134(9) 0.14901(9) 0.0277(2) Uani 1 1 d . . . . .
N1 N 0.62615(11) 0.99228(10) 0.15124(10) 0.0220(2) Uani 1 1 d . . . . .
C1 C 0.67404(13) 1.06653(11) 0.10514(12) 0.0204(3) Uani 1 1 d . . . . .
O2 O -0.03337(11) 0.35631(9) 0.26597(10) 0.0280(2) Uani 1 1 d . . . . .
H2 H -0.077(2) 0.288(2) 0.2081(16) 0.042 Uiso 1 1 calc R U . . .
C2 C 0.44402(12) 0.95766(11) -0.00405(11) 0.0178(3) Uani 1 1 d . . . . .
C3 C 0.48784(13) 0.92634(11) 0.08480(12) 0.0191(3) Uani 1 1 d . . . . .
C4 C 0.41046(13) 0.83581(11) 0.10392(11) 0.0197(3) Uani 1 1 d . . . . .
C6 C 0.18407(13) 0.73194(12) 0.09111(12) 0.0202(3) Uani 1 1 d . . . . .
H6 H 0.0838 0.7220 0.0727 0.024 Uiso 1 1 calc R U . . .
C5 C 0.26246(13) 0.81929(12) 0.07854(12) 0.0202(3) Uani 1 1 d . . . . .
H5 H 0.2153 0.8687 0.0523 0.024 Uiso 1 1 calc R U . . .
C7 C 0.24969(13) 0.65798(11) 0.13054(11) 0.0195(3) Uani 1 1 d . . . . .
C9 C 0.47607(13) 0.75891(12) 0.13863(12) 0.0230(3) Uani 1 1 d . . . . .
H9 H 0.5758 0.7659 0.1529 0.028 Uiso 1 1 calc R U . . .
C8 C 0.39701(13) 0.67253(12) 0.15239(12) 0.0227(3) Uani 1 1 d . . . . .
H8 H 0.4440 0.6221 0.1772 0.027 Uiso 1 1 calc R U . . .
C10 C 0.16779(13) 0.57088(11) 0.15362(11) 0.0186(3) Uani 1 1 d . . . . .
C11 C 0.04885(13) 0.59818(11) 0.19692(11) 0.0196(3) Uani 1 1 d . . . . .
H11 H 0.0154 0.6690 0.2034 0.023 Uiso 1 1 calc R U . . .
C12 C -0.02298(12) 0.52528(11) 0.23118(11) 0.0183(3) Uani 1 1 d . . . . .
C13 C 0.02909(13) 0.42076(11) 0.22066(11) 0.0184(3) Uani 1 1 d . . . . .
C14 C 0.14752(13) 0.38828(11) 0.17466(11) 0.0188(3) Uani 1 1 d . . . . .
C15 C 0.21327(13) 0.46503(11) 0.14102(11) 0.0195(3) Uani 1 1 d . . . . .
H15 H 0.2921 0.4441 0.1083 0.023 Uiso 1 1 calc R U . . .
C16 C -0.15102(13) 0.56154(12) 0.28359(12) 0.0219(3) Uani 1 1 d . . . . .
C17 C -0.11561(16) 0.59416(15) 0.41902(13) 0.0313(3) Uani 1 1 d . . . . .
H17A H -0.1968 0.6189 0.4518 0.047 Uiso 1 1 calc R U . . .
H17B H -0.0330 0.6623 0.4673 0.047 Uiso 1 1 calc R U . . .
H17C H -0.0943 0.5221 0.4244 0.047 Uiso 1 1 calc R U . . .
C18 C -0.19098(16) 0.67443(14) 0.27870(16) 0.0331(3) Uani 1 1 d . . . . .
H18A H -0.2129 0.6565 0.1931 0.050 Uiso 1 1 calc R U . . .
H18B H -0.1114 0.7450 0.3297 0.050 Uiso 1 1 calc R U . . .
H18C H -0.2742 0.6938 0.3101 0.050 Uiso 1 1 calc R U . . .
C19 C -0.28353(14) 0.45720(14) 0.20788(14) 0.0307(3) Uani 1 1 d . . . . .
H19A H -0.3046 0.4355 0.1212 0.046 Uiso 1 1 calc R U . . .
H19B H -0.3643 0.4848 0.2402 0.046 Uiso 1 1 calc R U . . .
H19C H -0.2660 0.3848 0.2141 0.046 Uiso 1 1 calc R U . . .
C20 C 0.20711(14) 0.27523(12) 0.16412(13) 0.0230(3) Uani 1 1 d . . . . .
C21 C 0.34373(15) 0.26869(14) 0.12349(17) 0.0354(4) Uani 1 1 d . . . . .
H21A H 0.3804 0.1978 0.1208 0.053 Uiso 1 1 calc R U . . .
H21B H 0.4143 0.3445 0.1824 0.053 Uiso 1 1 calc R U . . .
H21C H 0.3241 0.2596 0.0412 0.053 Uiso 1 1 calc R U . . .
C22 C 0.2436(2) 0.28188(17) 0.28967(16) 0.0434(4) Uani 1 1 d . . . . .
H22A H 0.2861 0.2118 0.2821 0.065 Uiso 1 1 calc R U . . .
H22B H 0.1571 0.2791 0.3160 0.065 Uiso 1 1 calc R U . . .
H22C H 0.3110 0.3590 0.3509 0.065 Uiso 1 1 calc R U . . .
C23 C 0.10179(15) 0.15506(13) 0.06785(15) 0.0319(3) Uani 1 1 d . . . . .
H23A H 0.0800 0.1507 -0.0123 0.048 Uiso 1 1 calc R U . . .
H23B H 0.0145 0.1527 0.0933 0.048 Uiso 1 1 calc R U . . .
H23C H 0.1435 0.0848 0.0609 0.048 Uiso 1 1 calc R U . . .
C31 C 0.71003(16) 1.00956(16) 0.26820(15) 0.0361(4) Uani 0.504(2) 1 d D . P A 1
H31A H 0.8093 1.0494 0.2858 0.043 Uiso 0.504(2) 1 calc R U P A 1
H31B H 0.7100 0.9286 0.2628 0.043 Uiso 0.504(2) 1 calc R U P A 1
C32 C 0.6398(5) 1.0984(4) 0.3820(4) 0.0244(9) Uani 0.504(2) 1 d D . P A 1
H32 H 0.5373 1.0614 0.3602 0.029 Uiso 0.504(2) 1 calc R U P A 1
C33 C 0.7218(4) 1.0961(3) 0.4976(3) 0.0280(7) Uani 0.504(2) 1 d D . P A 1
H33A H 0.8244 1.1250 0.5135 0.034 Uiso 0.504(2) 1 calc R U P A 1
H33B H 0.6919 1.1542 0.5701 0.034 Uiso 0.504(2) 1 calc R U P A 1
C34 C 0.6979(4) 0.9688(3) 0.4839(3) 0.0307(7) Uani 0.504(2) 1 d D . P A 1
H34A H 0.5953 0.9323 0.4497 0.037 Uiso 0.504(2) 1 calc R U P A 1
H34B H 0.7466 0.9155 0.4236 0.037 Uiso 0.504(2) 1 calc R U P A 1
C35 C 0.7504(4) 0.9683(3) 0.6038(3) 0.0370(8) Uani 0.504(2) 1 d D . P A 1
H35A H 0.7068 1.0261 0.6659 0.044 Uiso 0.504(2) 1 calc R U P A 1
H35B H 0.7169 0.8848 0.5888 0.044 Uiso 0.504(2) 1 calc R U P A 1
C36 C 0.9084(4) 1.0031(4) 0.6573(4) 0.0434(9) Uani 0.504(2) 1 d D . P A 1
H36A H 0.9532 0.9468 0.5966 0.065 Uiso 0.504(2) 1 calc R U P A 1
H36B H 0.9327 0.9973 0.7322 0.065 Uiso 0.504(2) 1 calc R U P A 1
H36C H 0.9424 1.0877 0.6779 0.065 Uiso 0.504(2) 1 calc R U P A 1
C37 C 0.6551(14) 1.2297(7) 0.4100(6) 0.0534(10) Uani 0.504(2) 1 d D . P A 1
H37A H 0.6114 1.2299 0.3335 0.064 Uiso 0.504(2) 1 calc R U P A 1
H37B H 0.7572 1.2670 0.4361 0.064 Uiso 0.504(2) 1 calc R U P A 1
C38 C 0.588(2) 1.3084(14) 0.5097(13) 0.079(3) Uani 0.504(2) 1 d D U P A 1
H38A H 0.5793 1.3849 0.5090 0.119 Uiso 0.504(2) 1 calc R U P A 1
H38B H 0.6465 1.3280 0.5904 0.119 Uiso 0.504(2) 1 calc R U P A 1
H38C H 0.4931 1.2632 0.4942 0.119 Uiso 0.504(2) 1 calc R U P A 1
C31B C 0.71003(16) 1.00956(16) 0.26820(15) 0.0361(4) Uani 0.239(2) 1 d D . P A
2
H31C H 0.8106 1.0134 0.2671 0.043 Uiso 0.239(2) 1 calc R U P A 2
H31D H 0.6791 0.9365 0.2742 0.043 Uiso 0.239(2) 1 calc R U P A 2
C32B C 0.7001(14) 1.1222(8) 0.3809(7) 0.046(3) Uani 0.239(2) 1 d D U P A 2
H32B H 0.6114 1.0893 0.3921 0.055 Uiso 0.239(2) 1 calc R U P A 2
C33B C 0.8108(12) 1.1324(7) 0.4937(6) 0.053(3) Uani 0.239(2) 1 d D . P A 2
H33C H 0.9027 1.1227 0.4736 0.064 Uiso 0.239(2) 1 calc R U P A 2
H33D H 0.8245 1.2161 0.5657 0.064 Uiso 0.239(2) 1 calc R U P A 2
C34B C 0.7696(12) 1.0381(10) 0.5304(10) 0.0524(18) Uani 0.239(2) 1 d D . P A 2
H34C H 0.6849 1.0551 0.5617 0.063 Uiso 0.239(2) 1 calc R U P A 2
H34D H 0.7434 0.9549 0.4559 0.063 Uiso 0.239(2) 1 calc R U P A 2
C35B C 0.8851(9) 1.0387(7) 0.6272(7) 0.0386(18) Uani 0.239(2) 1 d D . P A 2
H35C H 0.9707 1.0244 0.5968 0.046 Uiso 0.239(2) 1 calc R U P A 2
H35D H 0.9092 1.1213 0.7024 0.046 Uiso 0.239(2) 1 calc R U P A 2
C36B C 0.8473(9) 0.9437(7) 0.6612(6) 0.0400(17) Uani 0.239(2) 1 d D . P A 2
H36D H 0.8208 0.8616 0.5870 0.060 Uiso 0.239(2) 1 calc R U P A 2
H36E H 0.7674 0.9609 0.6978 0.060 Uiso 0.239(2) 1 calc R U P A 2
H36F H 0.9290 0.9466 0.7211 0.060 Uiso 0.239(2) 1 calc R U P A 2
C37B C 0.662(3) 1.2303(15) 0.3815(15) 0.0534(10) Uani 0.239(2) 1 d D . P A 2
H37C H 0.5834 1.2038 0.3068 0.064 Uiso 0.239(2) 1 calc R U P A 2
H37D H 0.7439 1.2767 0.3763 0.064 Uiso 0.239(2) 1 calc R U P A 2
C38B C 0.616(5) 1.316(3) 0.494(3) 0.079(3) Uani 0.239(2) 1 d D U P A 2
H38D H 0.5747 1.3778 0.4806 0.119 Uiso 0.239(2) 1 calc R U P A 2
H38E H 0.6990 1.3573 0.5664 0.119 Uiso 0.239(2) 1 calc R U P A 2
H38F H 0.5460 1.2683 0.5083 0.119 Uiso 0.239(2) 1 calc R U P A 2
C31C C 0.71003(16) 1.00956(16) 0.26820(15) 0.0361(4) Uani 0.257(2) 1 d D . P A
3
H31E H 0.7586 0.9391 0.2449 0.043 Uiso 0.257(2) 1 calc R U P A 3
H31F H 0.7852 1.0835 0.3018 0.043 Uiso 0.257(2) 1 calc R U P A 3
C32C C 0.6655(6) 1.0222(7) 0.3666(5) 0.0338(14) Uani 0.257(2) 1 d D . P A 3
H32C H 0.5893 0.9490 0.3373 0.041 Uiso 0.257(2) 1 calc R U P A 3
C33C C 0.5914(7) 1.1437(5) 0.4000(4) 0.0204(12) Uani 0.257(2) 1 d D . P A 3
H33E H 0.5263 1.1324 0.3242 0.024 Uiso 0.257(2) 1 calc R U P A 3
H33F H 0.5359 1.1534 0.4596 0.024 Uiso 0.257(2) 1 calc R U P A 3
C34C C 0.7096(11) 1.2592(8) 0.4564(9) 0.0534(10) Uani 0.257(2) 1 d D . P A 3
H34E H 0.7662 1.2786 0.5388 0.064 Uiso 0.257(2) 1 calc R U P A 3
H34F H 0.7735 1.2457 0.4024 0.064 Uiso 0.257(2) 1 calc R U P A 3
C35C C 0.6341(7) 1.3650(7) 0.4674(6) 0.0380(15) Uani 0.257(2) 1 d D . P A 3
H35E H 0.5760 1.3436 0.3848 0.046 Uiso 0.257(2) 1 calc R U P A 3
H35F H 0.7055 1.4411 0.4998 0.046 Uiso 0.257(2) 1 calc R U P A 3
C36C C 0.5385(6) 1.3875(6) 0.5550(6) 0.0372(15) Uani 0.257(2) 1 d D . P A 3
H36G H 0.4934 1.4566 0.5638 0.056 Uiso 0.257(2) 1 calc R U P A 3
H36H H 0.5961 1.4069 0.6362 0.056 Uiso 0.257(2) 1 calc R U P A 3
H36I H 0.4654 1.3132 0.5208 0.056 Uiso 0.257(2) 1 calc R U P A 3
C37C C 0.7843(8) 1.0311(6) 0.4722(8) 0.047(2) Uani 0.257(2) 1 d D . P A 3
H37E H 0.8257 0.9566 0.4380 0.056 Uiso 0.257(2) 1 calc R U P A 3
H37F H 0.8602 1.1032 0.5011 0.056 Uiso 0.257(2) 1 calc R U P A 3
C38C C 0.7390(11) 1.0425(9) 0.5775(7) 0.0524(18) Uani 0.257(2) 1 d D . P A 3
H38G H 0.6674 0.9695 0.5510 0.079 Uiso 0.257(2) 1 calc R U P A 3
H38H H 0.6983 1.1163 0.6127 0.079 Uiso 0.257(2) 1 calc R U P A 3
H38I H 0.8206 1.0495 0.6401 0.079 Uiso 0.257(2) 1 calc R U P A 3


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C1 1.2274(16) . ?
N1 C3 1.3952(16) . ?
N1 C1 1.4200(15) . ?
N1 C31C 1.4630(17) . ?
N1 C31 1.4630(17) . ?
N1 C31B 1.4630(17) . ?
C1 C2 1.4442(18) 2_675 ?
O2 C13 1.3737(14) . ?
O2 H2 0.83(2) . ?
C2 C3 1.3787(18) . ?
C2 C2 1.422(2) 2_675 ?
C2 C1 1.4442(18) 2_675 ?
C3 C4 1.4645(16) . ?
C4 C9 1.3991(18) . ?
C4 C5 1.4021(17) . ?
C6 C5 1.3844(17) . ?
C6 C7 1.4012(18) . ?
C6 H6 0.9500 . ?
C5 H5 0.9500 . ?
C7 C8 1.3993(18) . ?
C7 C10 1.4851(16) . ?
C9 C8 1.3873(17) . ?
C9 H9 0.9500 . ?
C8 H8 0.9500 . ?
C10 C15 1.3896(18) . ?
C10 C11 1.3908(18) . ?
C11 C12 1.3933(17) . ?
C11 H11 0.9500 . ?
C12 C13 1.4101(18) . ?
C12 C16 1.5429(17) . ?
C13 C14 1.4108(18) . ?
C14 C15 1.3963(17) . ?
C14 C20 1.5432(17) . ?
C15 H15 0.9500 . ?
C16 C17 1.5340(19) . ?
C16 C18 1.5349(19) . ?
C16 C19 1.5399(18) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C18 H18A 0.9800 . ?
C18 H18B 0.9800 . ?
C18 H18C 0.9800 . ?
C19 H19A 0.9800 . ?
C19 H19B 0.9800 . ?
C19 H19C 0.9800 . ?
C20 C21 1.5286(19) . ?
C20 C23 1.5307(19) . ?
C20 C22 1.536(2) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C22 H22A 0.9800 . ?
C22 H22B 0.9800 . ?
C22 H22C 0.9800 . ?
C23 H23A 0.9800 . ?
C23 H23B 0.9800 . ?
C23 H23C 0.9800 . ?
C31 C32 1.679(5) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C32 C37 1.506(7) . ?
C32 C33 1.553(5) . ?
C32 H32 1.0000 . ?
C33 C34 1.523(4) . ?
C33 H33A 0.9900 . ?
C33 H33B 0.9900 . ?
C34 C35 1.523(4) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C36 1.502(5) . ?
C35 H35A 0.9900 . ?
C35 H35B 0.9900 . ?
C36 H36A 0.9800 . ?
C36 H36B 0.9800 . ?
C36 H36C 0.9800 . ?
C37 C38 1.513(8) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C38 H38A 0.9800 . ?
C38 H38B 0.9800 . ?
C38 H38C 0.9800 . ?
C31B C32B 1.493(8) . ?
C31B H31C 0.9900 . ?
C31B H31D 0.9900 . ?
C32B C37B 1.443(11) . ?
C32B C33B 1.570(9) . ?
C32B H32B 1.0000 . ?
C33B C34B 1.527(11) . ?
C33B H33C 0.9900 . ?
C33B H33D 0.9900 . ?
C34B C35B 1.503(11) . ?
C34B H34C 0.9900 . ?
C34B H34D 0.9900 . ?
C35B C36B 1.503(9) . ?
C35B H35C 0.9900 . ?
C35B H35D 0.9900 . ?
C36B H36D 0.9800 . ?
C36B H36E 0.9800 . ?
C36B H36F 0.9800 . ?
C37B C38B 1.514(15) . ?
C37B H37C 0.9900 . ?
C37B H37D 0.9900 . ?
C38B H38D 0.9800 . ?
C38B H38E 0.9800 . ?
C38B H38F 0.9800 . ?
C31C C32C 1.358(6) . ?
C31C H31E 0.9900 . ?
C31C H31F 0.9900 . ?
C32C C37C 1.553(8) . ?
C32C C33C 1.656(9) . ?
C32C H32C 1.0000 . ?
C33C C34C 1.544(11) . ?
C33C H33E 0.9900 . ?
C33C H33F 0.9900 . ?
C34C C35C 1.542(10) . ?
C34C H34E 0.9900 . ?
C34C H34F 0.9900 . ?
C35C C36C 1.543(8) . ?
C35C H35E 0.9900 . ?
C35C H35F 0.9900 . ?
C36C H36G 0.9800 . ?
C36C H36H 0.9800 . ?
C36C H36I 0.9800 . ?
C37C C38C 1.450(10) . ?
C37C H37E 0.9900 . ?
C37C H37F 0.9900 . ?
C38C H38G 0.9800 . ?
C38C H38H 0.9800 . ?
C38C H38I 0.9800 . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
C3 N1 C1 111.19(10) . . ?
C3 N1 C31C 128.49(11) . . ?
C1 N1 C31C 119.27(10) . . ?
C3 N1 C31 128.49(11) . . ?
C1 N1 C31 119.27(10) . . ?
C3 N1 C31B 128.49(11) . . ?
C1 N1 C31B 119.27(10) . . ?
O1 C1 N1 122.29(11) . . ?
O1 C1 C2 133.28(11) . 2_675 ?
N1 C1 C2 104.42(10) . 2_675 ?
C13 O2 H2 109.5 . . ?
C3 C2 C2 109.40(14) . 2_675 ?
C3 C2 C1 142.79(11) . 2_675 ?
C2 C2 C1 107.79(13) 2_675 2_675 ?
C2 C3 N1 107.19(10) . . ?
C2 C3 C4 127.78(11) . . ?
N1 C3 C4 124.93(11) . . ?
C9 C4 C5 118.05(11) . . ?
C9 C4 C3 123.11(11) . . ?
C5 C4 C3 118.71(11) . . ?
C5 C6 C7 121.28(11) . . ?
C5 C6 H6 119.4 . . ?
C7 C6 H6 119.4 . . ?
C6 C5 C4 120.92(11) . . ?
C6 C5 H5 119.5 . . ?
C4 C5 H5 119.5 . . ?
C8 C7 C6 117.50(11) . . ?
C8 C7 C10 120.78(11) . . ?
C6 C7 C10 121.68(11) . . ?
C8 C9 C4 120.68(12) . . ?
C8 C9 H9 119.7 . . ?
C4 C9 H9 119.7 . . ?
C9 C8 C7 121.50(12) . . ?
C9 C8 H8 119.3 . . ?
C7 C8 H8 119.3 . . ?
C15 C10 C11 118.37(11) . . ?
C15 C10 C7 121.08(11) . . ?
C11 C10 C7 120.39(11) . . ?
C10 C11 C12 122.31(11) . . ?
C10 C11 H11 118.8 . . ?
C12 C11 H11 118.8 . . ?
C11 C12 C13 117.59(11) . . ?
C11 C12 C16 120.70(11) . . ?
C13 C12 C16 121.67(11) . . ?
O2 C13 C12 117.25(11) . . ?
O2 C13 C14 120.66(11) . . ?
C12 C13 C14 121.91(11) . . ?
C15 C14 C13 117.28(11) . . ?
C15 C14 C20 120.10(11) . . ?
C13 C14 C20 122.60(11) . . ?
C10 C15 C14 122.49(11) . . ?
C10 C15 H15 118.8 . . ?
C14 C15 H15 118.8 . . ?
C17 C16 C18 107.72(12) . . ?
C17 C16 C19 109.76(11) . . ?
C18 C16 C19 106.34(11) . . ?
C17 C16 C12 110.21(11) . . ?
C18 C16 C12 111.26(10) . . ?
C19 C16 C12 111.42(11) . . ?
C16 C17 H17A 109.5 . . ?
C16 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C16 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C16 C18 H18A 109.5 . . ?
C16 C18 H18B 109.5 . . ?
H18A C18 H18B 109.5 . . ?
C16 C18 H18C 109.5 . . ?
H18A C18 H18C 109.5 . . ?
H18B C18 H18C 109.5 . . ?
C16 C19 H19A 109.5 . . ?
C16 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C16 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C21 C20 C23 106.66(12) . . ?
C21 C20 C22 106.69(13) . . ?
C23 C20 C22 109.81(12) . . ?
C21 C20 C14 111.68(10) . . ?
C23 C20 C14 111.14(11) . . ?
C22 C20 C14 110.69(11) . . ?
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 . . ?
N1 C31 C32 109.17(18) . . ?
N1 C31 H31A 109.8 . . ?
C32 C31 H31A 109.8 . . ?
N1 C31 H31B 109.8 . . ?
C32 C31 H31B 109.8 . . ?
H31A C31 H31B 108.3 . . ?
C37 C32 C33 109.4(4) . . ?
C37 C32 C31 113.6(4) . . ?
C33 C32 C31 105.3(3) . . ?
C37 C32 H32 109.5 . . ?
C33 C32 H32 109.5 . . ?
C31 C32 H32 109.5 . . ?
C34 C33 C32 113.3(3) . . ?
C34 C33 H33A 108.9 . . ?
C32 C33 H33A 108.9 . . ?
C34 C33 H33B 108.9 . . ?
C32 C33 H33B 108.9 . . ?
H33A C33 H33B 107.7 . . ?
C35 C34 C33 114.4(3) . . ?
C35 C34 H34A 108.7 . . ?
C33 C34 H34A 108.7 . . ?
C35 C34 H34B 108.7 . . ?
C33 C34 H34B 108.7 . . ?
H34A C34 H34B 107.6 . . ?
C36 C35 C34 115.1(3) . . ?
C36 C35 H35A 108.5 . . ?
C34 C35 H35A 108.5 . . ?
C36 C35 H35B 108.5 . . ?
C34 C35 H35B 108.5 . . ?
H35A C35 H35B 107.5 . . ?
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 . . ?
C32 C37 C38 113.5(9) . . ?
C32 C37 H37A 108.9 . . ?
C38 C37 H37A 108.9 . . ?
C32 C37 H37B 108.9 . . ?
C38 C37 H37B 108.9 . . ?
H37A C37 H37B 107.7 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
N1 C31B C32B 115.0(3) . . ?
N1 C31B H31C 108.5 . . ?
C32B C31B H31C 108.5 . . ?
N1 C31B H31D 108.5 . . ?
C32B C31B H31D 108.5 . . ?
H31C C31B H31D 107.5 . . ?
C37B C32B C31B 123.9(8) . . ?
C37B C32B C33B 121.3(11) . . ?
C31B C32B C33B 106.9(6) . . ?
C37B C32B H32B 99.3 . . ?
C31B C32B H32B 99.3 . . ?
C33B C32B H32B 99.3 . . ?
C34B C33B C32B 114.7(8) . . ?
C34B C33B H33C 108.6 . . ?
C32B C33B H33C 108.6 . . ?
C34B C33B H33D 108.6 . . ?
C32B C33B H33D 108.6 . . ?
H33C C33B H33D 107.6 . . ?
C35B C34B C33B 113.7(8) . . ?
C35B C34B H34C 108.8 . . ?
C33B C34B H34C 108.8 . . ?
C35B C34B H34D 108.8 . . ?
C33B C34B H34D 108.8 . . ?
H34C C34B H34D 107.7 . . ?
C36B C35B C34B 114.1(7) . . ?
C36B C35B H35C 108.7 . . ?
C34B C35B H35C 108.7 . . ?
C36B C35B H35D 108.7 . . ?
C34B C35B H35D 108.7 . . ?
H35C C35B H35D 107.6 . . ?
C35B C36B H36D 109.5 . . ?
C35B C36B H36E 109.5 . . ?
H36D C36B H36E 109.5 . . ?
C35B C36B H36F 109.5 . . ?
H36D C36B H36F 109.5 . . ?
H36E C36B H36F 109.5 . . ?
C32B C37B C38B 114.3(17) . . ?
C32B C37B H37C 108.7 . . ?
C38B C37B H37C 108.7 . . ?
C32B C37B H37D 108.7 . . ?
C38B C37B H37D 108.7 . . ?
H37C C37B H37D 107.6 . . ?
C37B C38B H38D 109.5 . . ?
C37B C38B H38E 109.5 . . ?
H38D C38B H38E 109.5 . . ?
C37B C38B H38F 109.5 . . ?
H38D C38B H38F 109.5 . . ?
H38E C38B H38F 109.5 . . ?
C32C C31C N1 128.5(3) . . ?
C32C C31C H31E 105.2 . . ?
N1 C31C H31E 105.2 . . ?
C32C C31C H31F 105.2 . . ?
N1 C31C H31F 105.2 . . ?
H31E C31C H31F 105.9 . . ?
C31C C32C C37C 113.9(6) . . ?
C31C C32C C33C 101.0(4) . . ?
C37C C32C C33C 116.8(5) . . ?
C31C C32C H32C 108.2 . . ?
C37C C32C H32C 108.2 . . ?
C33C C32C H32C 108.2 . . ?
C34C C33C C32C 108.6(5) . . ?
C34C C33C H33E 110.0 . . ?
C32C C33C H33E 110.0 . . ?
C34C C33C H33F 110.0 . . ?
C32C C33C H33F 110.0 . . ?
H33E C33C H33F 108.3 . . ?
C35C C34C C33C 106.2(7) . . ?
C35C C34C H34E 110.5 . . ?
C33C C34C H34E 110.5 . . ?
C35C C34C H34F 110.5 . . ?
C33C C34C H34F 110.5 . . ?
H34E C34C H34F 108.7 . . ?
C34C C35C C36C 109.8(7) . . ?
C34C C35C H35E 109.7 . . ?
C36C C35C H35E 109.7 . . ?
C34C C35C H35F 109.7 . . ?
C36C C35C H35F 109.7 . . ?
H35E C35C H35F 108.2 . . ?
C35C C36C H36G 109.5 . . ?
C35C C36C H36H 109.5 . . ?
H36G C36C H36H 109.5 . . ?
C35C C36C H36I 109.5 . . ?
H36G C36C H36I 109.5 . . ?
H36H C36C H36I 109.5 . . ?
C38C C37C C32C 115.0(7) . . ?
C38C C37C H37E 108.5 . . ?
C32C C37C H37E 108.5 . . ?
C38C C37C H37F 108.5 . . ?
C32C C37C H37F 108.5 . . ?
H37E C37C H37F 107.5 . . ?
C37C C38C H38G 109.5 . . ?
C37C C38C H38H 109.5 . . ?
H38G C38C H38H 109.5 . . ?
C37C C38C H38I 109.5 . . ?
H38G C38C H38I 109.5 . . ?
H38H C38C H38I 109.5 . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C3 N1 C1 O1 -179.17(12) . . . . ?
C31C N1 C1 O1 11.6(2) . . . . ?
C31 N1 C1 O1 11.6(2) . . . . ?
C31B N1 C1 O1 11.6(2) . . . . ?
C3 N1 C1 C2 -0.27(14) . . . 2_675 ?
C31C N1 C1 C2 -169.51(13) . . . 2_675 ?
C31 N1 C1 C2 -169.51(13) . . . 2_675 ?
C31B N1 C1 C2 -169.51(13) . . . 2_675 ?
C2 C2 C3 N1 1.13(17) 2_675 . . . ?
C1 C2 C3 N1 179.07(16) 2_675 . . . ?
C2 C2 C3 C4 -175.38(13) 2_675 . . . ?
C1 C2 C3 C4 2.6(3) 2_675 . . . ?
C1 N1 C3 C2 -0.53(15) . . . . ?
C31C N1 C3 C2 167.47(14) . . . . ?
C31 N1 C3 C2 167.47(14) . . . . ?
C31B N1 C3 C2 167.47(14) . . . . ?
C1 N1 C3 C4 176.11(12) . . . . ?
C31C N1 C3 C4 -15.9(2) . . . . ?
C31 N1 C3 C4 -15.9(2) . . . . ?
C31B N1 C3 C4 -15.9(2) . . . . ?
C2 C3 C4 C9 141.98(14) . . . . ?
N1 C3 C4 C9 -34.0(2) . . . . ?
C2 C3 C4 C5 -33.67(19) . . . . ?
N1 C3 C4 C5 150.40(13) . . . . ?
C7 C6 C5 C4 0.6(2) . . . . ?
C9 C4 C5 C6 1.93(19) . . . . ?
C3 C4 C5 C6 177.80(12) . . . . ?
C5 C6 C7 C8 -2.29(19) . . . . ?
C5 C6 C7 C10 175.20(12) . . . . ?
C5 C4 C9 C8 -2.7(2) . . . . ?
C3 C4 C9 C8 -178.33(12) . . . . ?
C4 C9 C8 C7 0.9(2) . . . . ?
C6 C7 C8 C9 1.6(2) . . . . ?
C10 C7 C8 C9 -175.96(12) . . . . ?
C8 C7 C10 C15 -30.19(18) . . . . ?
C6 C7 C10 C15 152.39(12) . . . . ?
C8 C7 C10 C11 145.24(13) . . . . ?
C6 C7 C10 C11 -32.18(18) . . . . ?
C15 C10 C11 C12 1.92(18) . . . . ?
C7 C10 C11 C12 -173.63(11) . . . . ?
C10 C11 C12 C13 0.01(18) . . . . ?
C10 C11 C12 C16 177.59(11) . . . . ?
C11 C12 C13 O2 173.70(11) . . . . ?
C16 C12 C13 O2 -3.85(17) . . . . ?
C11 C12 C13 C14 -1.41(18) . . . . ?
C16 C12 C13 C14 -178.97(11) . . . . ?
O2 C13 C14 C15 -174.13(11) . . . . ?
C12 C13 C14 C15 0.82(18) . . . . ?
O2 C13 C14 C20 4.23(18) . . . . ?
C12 C13 C14 C20 179.17(11) . . . . ?
C11 C10 C15 C14 -2.57(18) . . . . ?
C7 C10 C15 C14 172.95(11) . . . . ?
C13 C14 C15 C10 1.22(18) . . . . ?
C20 C14 C15 C10 -177.17(11) . . . . ?
C11 C12 C16 C17 -113.89(13) . . . . ?
C13 C12 C16 C17 63.59(15) . . . . ?
C11 C12 C16 C18 5.54(17) . . . . ?
C13 C12 C16 C18 -176.99(12) . . . . ?
C11 C12 C16 C19 124.02(13) . . . . ?
C13 C12 C16 C19 -58.50(16) . . . . ?
C15 C14 C20 C21 3.87(17) . . . . ?
C13 C14 C20 C21 -174.43(12) . . . . ?
C15 C14 C20 C23 -115.10(13) . . . . ?
C13 C14 C20 C23 66.59(16) . . . . ?
C15 C14 C20 C22 122.60(14) . . . . ?
C13 C14 C20 C22 -55.71(17) . . . . ?
C3 N1 C31 C32 -68.5(2) . . . . ?
C1 N1 C31 C32 98.66(19) . . . . ?
N1 C31 C32 C37 -68.1(6) . . . . ?
N1 C31 C32 C33 172.2(2) . . . . ?
C37 C32 C33 C34 172.9(5) . . . . ?
C31 C32 C33 C34 -64.6(3) . . . . ?
C32 C33 C34 C35 -167.6(3) . . . . ?
C33 C34 C35 C36 -67.3(4) . . . . ?
C33 C32 C37 C38 -64.6(12) . . . . ?
C31 C32 C37 C38 178.1(10) . . . . ?
C3 N1 C31B C32B -92.1(6) . . . . ?
C1 N1 C31B C32B 75.1(6) . . . . ?
N1 C31B C32B C37B -23.8(18) . . . . ?
N1 C31B C32B C33B -173.1(6) . . . . ?
C37B C32B C33B C34B 136.9(14) . . . . ?
C31B C32B C33B C34B -72.8(12) . . . . ?
C32B C33B C34B C35B 172.4(8) . . . . ?
C33B C34B C35B C36B -178.3(8) . . . . ?
C31B C32B C37B C38B 163(2) . . . . ?
C33B C32B C37B C38B -52(3) . . . . ?
C3 N1 C31C C32C -35.5(5) . . . . ?
C1 N1 C31C C32C 131.7(4) . . . . ?
N1 C31C C32C C37C 176.5(3) . . . . ?
N1 C31C C32C C33C -57.5(5) . . . . ?
C31C C32C C33C C34C -71.5(6) . . . . ?
C37C C32C C33C C34C 52.5(8) . . . . ?
C32C C33C C34C C35C 171.8(6) . . . . ?
C33C C34C C35C C36C 61.9(8) . . . . ?
C31C C32C C37C C38C -179.0(7) . . . . ?
C33C C32C C37C C38C 63.8(8) . . . . ?

_refine_diff_density_max         0.297
_refine_diff_density_min         -0.346
_refine_diff_density_rms         0.042

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

data_DPP3q
_database_code_depnum_ccdc_archive 'CCDC 2001481'
loop_
_audit_author_name
_audit_author_address
'David Schmidt'
;Center for Nanosystems Chemistry at University of Wuerzburg
Germany
;
_audit_update_record             
;
2020-05-06 deposited with the CCDC.	2020-11-18 downloaded from the CCDC.
;
# start Validation Reply Form
_vrf_DIFMX01_test_a              
;
PROBLEM: The maximum difference density is > 0.1*ZMAX*1.00
RESPONSE: the highest residual electron density is in close 
vicinity of the disordered ethylhexyl chains indicating an
additional disorder, which could not be resolved completely
;
_vrf_PLAT097_test_a              
;
PROBLEM: Large Reported Max.  (Positive) Residual Density       0.81 eA-3  
RESPONSE: the highest residual electron density is in close 
vicinity of the disordered ethylhexyl chains indicating an
additional disorder, which could not be resolved completely
;
_vrf_PLAT220_test_a              
;
PROBLEM: Non-Solvent Resd 1   C   Ueq(max)/Ueq(min) Range        6.6 Ratio 
RESPONSE: the highest residual electron density is in close 
vicinity of the disordered ethylhexyl chains indicating an
additional disorder, which could not be resolved completely
;
# end Validation Reply Form
_audit_creation_method           SHELXL-2014/7
_shelx_SHELXL_version_number     2014/7
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         'C58 H78 N2 O6, 2(C H4 O)'
_chemical_formula_sum            'C60 H86 N2 O8'
_chemical_formula_weight         963.30

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      monoclinic
_space_group_IT_number           14
_space_group_name_H-M_alt        'P 21/n'
_space_group_name_Hall           '-P 2yn'

_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.
;

loop_
_space_group_symop_operation_xyz
'x, y, z'
'-x+1/2, y+1/2, -z+1/2'
'-x, -y, -z'
'x-1/2, -y-1/2, z-1/2'

_cell_length_a                   15.3311(16)
_cell_length_b                   23.844(3)
_cell_length_c                   15.4674(16)
_cell_angle_alpha                90
_cell_angle_beta                 95.515(3)
_cell_angle_gamma                90
_cell_volume                     5627.9(10)
_cell_formula_units_Z            4
_cell_measurement_temperature    100(2)
_cell_measurement_reflns_used    9982
_cell_measurement_theta_min      2.61
_cell_measurement_theta_max      25.99

_exptl_crystal_description       block
_exptl_crystal_colour            blue
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.137
_exptl_crystal_F_000             2096
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.489
_exptl_crystal_size_mid          0.361
_exptl_crystal_size_min          0.327
_exptl_absorpt_coefficient_mu    0.074
_shelx_estimated_absorpt_T_min   ?
_shelx_estimated_absorpt_T_max   ?
_exptl_absorpt_correction_type   analytical
_exptl_absorpt_correction_T_min  0.5412
_exptl_absorpt_correction_T_max  0.7453
_exptl_absorpt_process_details   'Sadabs 2008/1 (Bruker 2008)'
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      100(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_radiation_source         'rotating anode'
_diffrn_measurement_device_type  'Bruker X8-APEX II'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            60263
_diffrn_reflns_av_unetI/netI     0.0447
_diffrn_reflns_av_R_equivalents  0.0582
_diffrn_reflns_limit_h_min       -19
_diffrn_reflns_limit_h_max       18
_diffrn_reflns_limit_k_min       -29
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -19
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         1.574
_diffrn_reflns_theta_max         26.158
_diffrn_reflns_theta_full        26.000
_diffrn_measured_fraction_theta_max 0.990
_diffrn_measured_fraction_theta_full 1.000
_diffrn_reflns_Laue_measured_fraction_max 0.990
_diffrn_reflns_Laue_measured_fraction_full 1.000
_diffrn_reflns_point_group_measured_fraction_max 0.990
_diffrn_reflns_point_group_measured_fraction_full 1.000
_reflns_number_total             11128
_reflns_number_gt                8089
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.000
_reflns_Friedel_fraction_max     .
_reflns_Friedel_fraction_full    .

_reflns_special_details          
;
 Reflections were merged by SHELXL according to the crystal
 class for the calculation of statistics and refinement.
 
 _reflns_Friedel_fraction is defined as the number of unique
 Friedel pairs measured divided by the number that would be
 possible theoretically, ignoring centric projections and
 systematic absences.
;

_computing_data_collection       'Bruker SMART'
_computing_cell_refinement       'Bruker SMART'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'Bruker SHELXTL'
_computing_structure_refinement  'SHELXL-2014/7 (Sheldrick, 2014)'
_computing_molecular_graphics    ?
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          ?
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0682P)²+4.5425P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         11128
_refine_ls_number_parameters     718
_refine_ls_number_restraints     72
_refine_ls_R_factor_all          0.0860
_refine_ls_R_factor_gt           0.0591
_refine_ls_wR_factor_ref         0.1599
_refine_ls_wR_factor_gt          0.1454
_refine_ls_goodness_of_fit_ref   1.037
_refine_ls_restrained_S_all      1.040
_refine_ls_shift/su_max          0.000
_refine_ls_shift/su_mean         0.000

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
O1 O -0.12579(9) 0.48743(6) 0.34477(9) 0.0202(3) Uani 1 1 d . . . . .
O2 O 0.19649(9) 0.40814(6) 0.39364(8) 0.0169(3) Uani 1 1 d . . . . .
O3 O 0.44444(10) 0.23422(7) 0.24012(9) 0.0277(4) Uani 1 1 d . . . . .
O4 O 0.36999(9) 0.48920(6) 0.34777(9) 0.0197(3) Uani 1 1 d . . . . .
O5 O 0.68713(9) 0.40411(6) 0.38896(8) 0.0171(3) Uani 1 1 d . . . . .
O6 O 0.91197(11) 0.23268(7) 0.20741(10) 0.0316(4) Uani 1 1 d . . . . .
O100 O 0.46249(11) 0.15217(8) 0.11741(11) 0.0381(5) Uani 1 1 d . . . . .
H100 H 0.4468(14) 0.1787(13) 0.1505(15) 0.057 Uiso 1 1 calc R U . . .
O101 O 0.96366(11) 0.13105(7) 0.14297(11) 0.0310(4) Uani 1 1 d . . . . .
H101 H 0.9447(9) 0.1605(13) 0.1615(17) 0.046 Uiso 1 1 calc R U . . .
N1 N 0.01801(11) 0.45973(7) 0.37802(10) 0.0170(4) Uani 1 1 d . . . . .
N2 N 0.51242(11) 0.45803(7) 0.37835(10) 0.0163(4) Uani 1 1 d . . . . .
C1 C 0.04179(13) 0.49312(8) 0.51475(12) 0.0161(4) Uani 1 1 d . . . . .
C2 C 0.08168(13) 0.46252(8) 0.44904(12) 0.0160(4) Uani 1 1 d . . . . .
C3 C 0.16340(13) 0.43907(9) 0.45862(12) 0.0172(4) Uani 1 1 d . . . . .
C4 C 0.22525(13) 0.43798(8) 0.53319(12) 0.0169(4) Uani 1 1 d . . . . .
H4 H 0.2199 0.4563 0.5855 0.020 Uiso 1 1 calc R U . . .
C5 C 0.29331(13) 0.40555(8) 0.51427(12) 0.0167(4) Uani 1 1 d . . . . .
H5 H 0.3428 0.3972 0.5516 0.020 Uiso 1 1 calc R U . . .
C6 C 0.27583(13) 0.38644(9) 0.42722(12) 0.0163(4) Uani 1 1 d . . . . .
C7 C 0.32152(13) 0.35148(9) 0.37667(12) 0.0169(4) Uani 1 1 d . . . . .
C8 C 0.39821(13) 0.32322(9) 0.41496(12) 0.0171(4) Uani 1 1 d . . . . .
H8 H 0.4192 0.3319 0.4718 0.020 Uiso 1 1 calc R U . . .
C9 C 0.44117(13) 0.28441(9) 0.37130(13) 0.0173(4) Uani 1 1 d . . . . .
C10 C 0.40883(14) 0.27170(9) 0.28003(13) 0.0196(4) Uani 1 1 d . . . . .
C11 C 0.33415(13) 0.30427(9) 0.23842(12) 0.0185(4) Uani 1 1 d . . . . .
C12 C 0.29357(13) 0.34114(9) 0.28703(12) 0.0181(4) Uani 1 1 d . . . . .
H12 H 0.2454 0.3607 0.2613 0.022 Uiso 1 1 calc R U . . .
C13 C -0.06059(14) 0.48552(8) 0.39596(12) 0.0168(4) Uani 1 1 d . . . . .
C14 C 0.52099(14) 0.25245(9) 0.41387(13) 0.0206(5) Uani 1 1 d . . . . .
C15 C 0.54583(15) 0.27301(11) 0.50663(14) 0.0288(5) Uani 1 1 d . . . . .
H15A H 0.5957 0.2524 0.5318 0.043 Uiso 1 1 calc R U . . .
H15B H 0.4974 0.2673 0.5407 0.043 Uiso 1 1 calc R U . . .
H15C H 0.5599 0.3122 0.5056 0.043 Uiso 1 1 calc R U . . .
C16 C 0.59990(15) 0.26241(10) 0.36229(15) 0.0274(5) Uani 1 1 d . . . . .
H16A H 0.5876 0.2476 0.3047 0.041 Uiso 1 1 calc R U . . .
H16B H 0.6504 0.2439 0.3907 0.041 Uiso 1 1 calc R U . . .
H16C H 0.6111 0.3019 0.3592 0.041 Uiso 1 1 calc R U . . .
C17 C 0.50115(15) 0.18946(10) 0.41788(15) 0.0268(5) Uani 1 1 d . . . . .
H17A H 0.4885 0.1751 0.3600 0.040 Uiso 1 1 calc R U . . .
H17B H 0.4515 0.1836 0.4501 0.040 Uiso 1 1 calc R U . . .
H17C H 0.5511 0.1702 0.4460 0.040 Uiso 1 1 calc R U . . .
C18 C 0.30422(14) 0.29328(10) 0.14200(12) 0.0212(5) Uani 1 1 d . . . . .
C19 C 0.38047(15) 0.30248(11) 0.08580(14) 0.0294(5) Uani 1 1 d . . . . .
H19A H 0.3605 0.2961 0.0259 0.044 Uiso 1 1 calc R U . . .
H19B H 0.4271 0.2768 0.1035 0.044 Uiso 1 1 calc R U . . .
H19C H 0.4015 0.3403 0.0929 0.044 Uiso 1 1 calc R U . . .
C20 C 0.26897(15) 0.23316(10) 0.13059(14) 0.0267(5) Uani 1 1 d . . . . .
H20A H 0.2537 0.2258 0.0700 0.040 Uiso 1 1 calc R U . . .
H20B H 0.2180 0.2290 0.1615 0.040 Uiso 1 1 calc R U . . .
H20C H 0.3132 0.2071 0.1531 0.040 Uiso 1 1 calc R U . . .
C21 C 0.23093(15) 0.33390(10) 0.10855(13) 0.0264(5) Uani 1 1 d . . . . .
H21A H 0.2156 0.3276 0.0477 0.040 Uiso 1 1 calc R U . . .
H21B H 0.2509 0.3718 0.1174 0.040 Uiso 1 1 calc R U . . .
H21C H 0.1805 0.3277 0.1396 0.040 Uiso 1 1 calc R U . . .
C31 C 0.02504(14) 0.43581(9) 0.29157(12) 0.0212(5) Uani 1 1 d . . . . .
H31A H -0.0293 0.4168 0.2723 0.025 Uiso 1 1 calc R U . A 1
H31B H 0.0715 0.4080 0.2956 0.025 Uiso 1 1 calc R U . A 1
C41 C 0.54158(13) 0.49228(8) 0.51407(12) 0.0156(4) Uani 1 1 d . . . . .
C42 C 0.57778(13) 0.46015(8) 0.44810(12) 0.0151(4) Uani 1 1 d . . . . .
C43 C 0.65847(13) 0.43529(8) 0.45556(12) 0.0161(4) Uani 1 1 d . . . . .
C44 C 0.72438(13) 0.43409(8) 0.52692(12) 0.0165(4) Uani 1 1 d . . . . .
H44 H 0.7222 0.4522 0.5799 0.020 Uiso 1 1 calc R U . . .
C45 C 0.79094(13) 0.40174(9) 0.50363(12) 0.0168(4) Uani 1 1 d . . . . .
H45 H 0.8423 0.3933 0.5382 0.020 Uiso 1 1 calc R U . . .
C46 C 0.76846(13) 0.38299(9) 0.41723(12) 0.0165(4) Uani 1 1 d . . . . .
C47 C 0.80901(13) 0.34869(9) 0.36125(12) 0.0177(4) Uani 1 1 d . . . . .
C48 C 0.89251(13) 0.32446(9) 0.38693(13) 0.0182(4) Uani 1 1 d . . . . .
H48 H 0.9213 0.3339 0.4406 0.022 Uiso 1 1 calc R U . . .
C49 C 0.93112(14) 0.28797(9) 0.33496(13) 0.0197(4) Uani 1 1 d . . . . .
C50 C 0.88248(14) 0.27028(9) 0.25180(13) 0.0219(5) Uani 1 1 d . . . . .
C51 C 0.79863(14) 0.29781(9) 0.22380(13) 0.0213(5) Uani 1 1 d . . . . .
C52 C 0.76638(14) 0.33554(9) 0.27727(13) 0.0191(4) Uani 1 1 d . . . . .
H52 H 0.7143 0.3538 0.2589 0.023 Uiso 1 1 calc R U . . .
C53 C 0.43666(13) 0.48601(8) 0.39773(12) 0.0163(4) Uani 1 1 d . . . . .
C54 C 1.02167(14) 0.26310(9) 0.35989(13) 0.0208(5) Uani 1 1 d . . . . .
C55 C 1.06621(14) 0.29165(10) 0.44099(14) 0.0262(5) Uani 1 1 d . . . . .
H55A H 1.1253 0.2783 0.4517 0.039 Uiso 1 1 calc R U . . .
H55B H 1.0346 0.2831 0.4900 0.039 Uiso 1 1 calc R U . . .
H55C H 1.0667 0.3315 0.4322 0.039 Uiso 1 1 calc R U . . .
C56 C 1.08143(15) 0.27254(10) 0.28643(14) 0.0249(5) Uani 1 1 d . . . . .
H56A H 1.0574 0.2533 0.2350 0.037 Uiso 1 1 calc R U . . .
H56B H 1.1389 0.2582 0.3040 0.037 Uiso 1 1 calc R U . . .
H56C H 1.0851 0.3119 0.2746 0.037 Uiso 1 1 calc R U . . .
C57 C 1.01409(15) 0.20015(10) 0.37922(14) 0.0258(5) Uani 1 1 d . . . . .
H57A H 0.9868 0.1813 0.3288 0.039 Uiso 1 1 calc R U . . .
H57B H 0.9793 0.1950 0.4270 0.039 Uiso 1 1 calc R U . . .
H57C H 1.0715 0.1848 0.3940 0.039 Uiso 1 1 calc R U . . .
C58 C 0.74792(15) 0.28028(10) 0.13751(13) 0.0252(5) Uani 1 1 d . . . . .
C59 C 0.80317(17) 0.28979(12) 0.06139(14) 0.0340(6) Uani 1 1 d . . . . .
H59A H 0.8565 0.2686 0.0706 0.051 Uiso 1 1 calc R U . . .
H59B H 0.8169 0.3289 0.0575 0.051 Uiso 1 1 calc R U . . .
H59C H 0.7708 0.2778 0.0084 0.051 Uiso 1 1 calc R U . . .
C60 C 0.72324(17) 0.21796(10) 0.14338(15) 0.0320(6) Uani 1 1 d . . . . .
H60A H 0.6879 0.2071 0.0915 0.048 Uiso 1 1 calc R U . . .
H60B H 0.6908 0.2122 0.1928 0.048 Uiso 1 1 calc R U . . .
H60C H 0.7756 0.1956 0.1496 0.048 Uiso 1 1 calc R U . . .
C61 C 0.66328(16) 0.31420(11) 0.11948(14) 0.0324(6) Uani 1 1 d . . . . .
H61A H 0.6773 0.3533 0.1159 0.049 Uiso 1 1 calc R U . . .
H61B H 0.6267 0.3084 0.1657 0.049 Uiso 1 1 calc R U . . .
H61C H 0.6328 0.3021 0.0656 0.049 Uiso 1 1 calc R U . . .
C71 C 0.51623(14) 0.43510(9) 0.29073(12) 0.0197(5) Uani 1 1 d . . . . .
H71A H 0.4604 0.4178 0.2716 0.024 Uiso 1 1 calc R U . B 1
H71B H 0.5609 0.4062 0.2925 0.024 Uiso 1 1 calc R U . B 1
C100 C 0.53468(16) 0.12386(10) 0.15918(16) 0.0324(6) Uani 1 1 d . . . . .
H10A H 0.5779 0.1182 0.1190 0.049 Uiso 1 1 calc R U . . .
H10B H 0.5161 0.0882 0.1797 0.049 Uiso 1 1 calc R U . . .
H10C H 0.5595 0.1458 0.2075 0.049 Uiso 1 1 calc R U . . .
C101 C 1.05322(15) 0.12563(10) 0.17211(14) 0.0269(5) Uani 1 1 d . . . . .
H10D H 1.0804 0.1000 0.1351 0.040 Uiso 1 1 calc R U . . .
H10E H 1.0591 0.1116 0.2306 0.040 Uiso 1 1 calc R U . . .
H10F H 1.0812 0.1616 0.1705 0.040 Uiso 1 1 calc R U . . .
C32 C 0.04412(16) 0.47989(11) 0.22388(14) 0.0291(5) Uani 0.711(3) 1 d D . P C 1
H32 H -0.0012 0.5089 0.2235 0.035 Uiso 0.711(3) 1 calc R U P C 1
C33 C 0.1312(7) 0.5075(4) 0.2461(6) 0.0298(16) Uani 0.711(3) 1 d D . P C 1
H33A H 0.1776 0.4805 0.2400 0.036 Uiso 0.711(3) 1 calc R U P C 1
H33B H 0.1356 0.5197 0.3062 0.036 Uiso 0.711(3) 1 calc R U P C 1
C34 C 0.1435(4) 0.5575(3) 0.1882(3) 0.0357(11) Uani 0.711(3) 1 d D . P C 1
H34A H 0.0919 0.5812 0.1857 0.043 Uiso 0.711(3) 1 calc R U P C 1
H34B H 0.1506 0.5447 0.1298 0.043 Uiso 0.711(3) 1 calc R U P C 1
C35 C 0.2243(2) 0.59146(15) 0.2232(2) 0.0302(8) Uani 0.711(3) 1 d D . P C 1
H35A H 0.2149 0.6063 0.2799 0.036 Uiso 0.711(3) 1 calc R U P C 1
H35B H 0.2747 0.5667 0.2303 0.036 Uiso 0.711(3) 1 calc R U P C 1
C36 C 0.2442(3) 0.64002(18) 0.1633(3) 0.0458(11) Uani 0.711(3) 1 d D . P C 1
H36A H 0.2527 0.6256 0.1067 0.069 Uiso 0.711(3) 1 calc R U P C 1
H36B H 0.2964 0.6590 0.1869 0.069 Uiso 0.711(3) 1 calc R U P C 1
H36C H 0.1960 0.6659 0.1587 0.069 Uiso 0.711(3) 1 calc R U P C 1
C37 C 0.0343(5) 0.4506(3) 0.1350(4) 0.0405(17) Uani 0.711(3) 1 d D . P C 1
H37A H 0.0569 0.4755 0.0929 0.049 Uiso 0.711(3) 1 calc R U P C 1
H37B H 0.0708 0.4173 0.1387 0.049 Uiso 0.711(3) 1 calc R U P C 1
C38 C -0.0587(6) 0.4334(5) 0.1007(11) 0.078(2) Uani 0.711(3) 1 d D . P C 1
H38A H -0.0987 0.4631 0.1110 0.117 Uiso 0.711(3) 1 calc R U P C 1
H38B H -0.0749 0.4001 0.1301 0.117 Uiso 0.711(3) 1 calc R U P C 1
H38C H -0.0609 0.4262 0.0395 0.117 Uiso 0.711(3) 1 calc R U P C 1
C32B C 0.04412(16) 0.47989(11) 0.22388(14) 0.0291(5) Uani 0.289(3) 1 d D . P C
2
H32B H -0.0046 0.5064 0.2243 0.035 Uiso 0.289(3) 1 calc R U P C 2
C33B C 0.0446(14) 0.4643(10) 0.1307(11) 0.0405(17) Uani 0.289(3) 1 d D . P C 2
H33C H 0.0882 0.4355 0.1244 0.049 Uiso 0.289(3) 1 calc R U P C 2
H33D H 0.0592 0.4968 0.0971 0.049 Uiso 0.289(3) 1 calc R U P C 2
C34B C -0.0451(15) 0.4430(13) 0.099(3) 0.078(2) Uani 0.289(3) 1 d D . P C 2
H34C H -0.0604 0.4120 0.1350 0.094 Uiso 0.289(3) 1 calc R U P C 2
H34D H -0.0443 0.4290 0.0399 0.094 Uiso 0.289(3) 1 calc R U P C 2
C35B C -0.1141(6) 0.4889(6) 0.1001(7) 0.062(3) Uani 0.289(3) 1 d D U P C 2
H35C H -0.1186 0.4998 0.1599 0.074 Uiso 0.289(3) 1 calc R U P C 2
H35D H -0.0945 0.5214 0.0696 0.074 Uiso 0.289(3) 1 calc R U P C 2
C36B C -0.2042(8) 0.4724(8) 0.0596(9) 0.105(6) Uani 0.289(3) 1 d D . P C 2
H36D H -0.2412 0.5050 0.0545 0.157 Uiso 0.289(3) 1 calc R U P C 2
H36E H -0.2291 0.4451 0.0956 0.157 Uiso 0.289(3) 1 calc R U P C 2
H36F H -0.1996 0.4568 0.0030 0.157 Uiso 0.289(3) 1 calc R U P C 2
C37B C 0.1264(18) 0.5152(11) 0.2559(17) 0.0298(16) Uani 0.289(3) 1 d D . P C 2
H37C H 0.1166 0.5281 0.3137 0.036 Uiso 0.289(3) 1 calc R U P C 2
H37D H 0.1747 0.4888 0.2634 0.036 Uiso 0.289(3) 1 calc R U P C 2
C38B C 0.1620(11) 0.5669(7) 0.2090(9) 0.0357(11) Uani 0.289(3) 1 d D . P C 2
H38D H 0.1371 0.5675 0.1496 0.054 Uiso 0.289(3) 1 calc R U P C 2
H38E H 0.2246 0.5645 0.2109 0.054 Uiso 0.289(3) 1 calc R U P C 2
H38F H 0.1461 0.6006 0.2376 0.054 Uiso 0.289(3) 1 calc R U P C 2
C72 C 0.53690(16) 0.48047(10) 0.22496(14) 0.0285(5) Uani 0.289(3) 1 d D . P C 1
H72 H 0.4950 0.5107 0.2323 0.034 Uiso 0.289(3) 1 calc R U P C 1
C73 C 0.5254(15) 0.4663(12) 0.1308(12) 0.0415(18) Uani 0.289(3) 1 d D . P C 1
H73A H 0.5487 0.4293 0.1211 0.050 Uiso 0.289(3) 1 calc R U P C 1
H73B H 0.5560 0.4933 0.0978 0.050 Uiso 0.289(3) 1 calc R U P C 1
C74 C 0.4281(18) 0.4679(9) 0.103(3) 0.061(2) Uani 0.289(3) 1 d D . P C 1
H74A H 0.3969 0.4512 0.1481 0.073 Uiso 0.289(3) 1 calc R U P C 1
H74B H 0.4161 0.4457 0.0507 0.073 Uiso 0.289(3) 1 calc R U P C 1
C75 C 0.3940(7) 0.5275(5) 0.0854(7) 0.061(4) Uani 0.289(3) 1 d D . P C 1
H75A H 0.3928 0.5473 0.1401 0.073 Uiso 0.289(3) 1 calc R U P C 1
H75B H 0.4335 0.5475 0.0508 0.073 Uiso 0.289(3) 1 calc R U P C 1
C76 C 0.3021(7) 0.5270(7) 0.0375(8) 0.081(5) Uani 0.289(3) 1 d D . P C 1
H76A H 0.3044 0.5112 -0.0193 0.121 Uiso 0.289(3) 1 calc R U P C 1
H76B H 0.2801 0.5647 0.0323 0.121 Uiso 0.289(3) 1 calc R U P C 1
H76C H 0.2640 0.5048 0.0695 0.121 Uiso 0.289(3) 1 calc R U P C 1
C77 C 0.6292(16) 0.5068(13) 0.2507(18) 0.0299(15) Uani 0.289(3) 1 d D . P C 1
H77A H 0.6313 0.5159 0.3120 0.036 Uiso 0.289(3) 1 calc R U P C 1
H77B H 0.6716 0.4771 0.2455 0.036 Uiso 0.289(3) 1 calc R U P C 1
C78 C 0.6639(11) 0.5590(8) 0.2049(10) 0.0365(11) Uani 0.289(3) 1 d D . P C 1
H78A H 0.6329 0.5630 0.1483 0.055 Uiso 0.289(3) 1 calc R U P C 1
H78B H 0.7253 0.5545 0.1993 0.055 Uiso 0.289(3) 1 calc R U P C 1
H78C H 0.6550 0.5919 0.2388 0.055 Uiso 0.289(3) 1 calc R U P C 1
C72B C 0.53690(16) 0.48047(10) 0.22496(14) 0.0285(5) Uani 0.711(3) 1 d D . P C
2
H72B H 0.4990 0.5126 0.2341 0.034 Uiso 0.711(3) 1 calc R U P C 2
C73B C 0.6291(6) 0.5009(5) 0.2385(6) 0.0299(15) Uani 0.711(3) 1 d D . P C 2
H73C H 0.6682 0.4715 0.2225 0.036 Uiso 0.711(3) 1 calc R U P C 2
H73D H 0.6436 0.5092 0.2996 0.036 Uiso 0.711(3) 1 calc R U P C 2
C74B C 0.6432(4) 0.5529(3) 0.1854(3) 0.0365(11) Uani 0.711(3) 1 d D . P C 2
H74C H 0.5996 0.5808 0.1965 0.044 Uiso 0.711(3) 1 calc R U P C 2
H74D H 0.6351 0.5434 0.1241 0.044 Uiso 0.711(3) 1 calc R U P C 2
C75B C 0.7341(3) 0.57748(17) 0.2067(2) 0.0415(11) Uani 0.711(3) 1 d D . P C 2
H75C H 0.7774 0.5482 0.2024 0.050 Uiso 0.711(3) 1 calc R U P C 2
H75D H 0.7395 0.5909 0.2662 0.050 Uiso 0.711(3) 1 calc R U P C 2
C76B C 0.7537(3) 0.6256(2) 0.1466(3) 0.0561(13) Uani 0.711(3) 1 d D . P C 2
H76D H 0.7491 0.6126 0.0877 0.084 Uiso 0.711(3) 1 calc R U P C 2
H76E H 0.8120 0.6393 0.1624 0.084 Uiso 0.711(3) 1 calc R U P C 2
H76F H 0.7124 0.6554 0.1520 0.084 Uiso 0.711(3) 1 calc R U P C 2
C77B C 0.5080(5) 0.4572(4) 0.1341(5) 0.0415(18) Uani 0.711(3) 1 d D . P C 2
H77C H 0.5229 0.4176 0.1329 0.050 Uiso 0.711(3) 1 calc R U P C 2
H77D H 0.5408 0.4761 0.0921 0.050 Uiso 0.711(3) 1 calc R U P C 2
C78B C 0.4087(7) 0.4639(4) 0.1057(11) 0.061(2) Uani 0.711(3) 1 d D . P C 2
H78D H 0.3944 0.5030 0.1005 0.092 Uiso 0.711(3) 1 calc R U P C 2
H78E H 0.3755 0.4470 0.1484 0.092 Uiso 0.711(3) 1 calc R U P C 2
H78F H 0.3947 0.4458 0.0507 0.092 Uiso 0.711(3) 1 calc R U P C 2


_geom_special_details            
;
 All esds (except the esd in the dihedral angle between two l.s. planes)
 are estimated using the full covariance matrix.  The cell esds are taken
 into account individually in the estimation of esds in distances, angles
 and torsion angles; correlations between esds in cell parameters are only
 used when they are defined by crystal symmetry.  An approximate (isotropic)
 treatment of cell esds is used for estimating esds involving l.s. planes.
;

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
O1 C13 1.215(2) . ?
O2 C6 1.377(2) . ?
O2 C3 1.382(2) . ?
O3 C10 1.242(3) . ?
O4 C53 1.223(2) . ?
O5 C43 1.376(2) . ?
O5 C46 1.376(2) . ?
O6 C50 1.241(3) . ?
O100 C100 1.400(3) . ?
O100 H100 0.86(3) . ?
O101 C101 1.409(3) . ?
O101 H101 0.82(3) . ?
N1 C2 1.399(2) . ?
N1 C13 1.404(3) . ?
N1 C31 1.467(2) . ?
N2 C53 1.397(3) . ?
N2 C42 1.401(2) . ?
N2 C71 1.468(2) . ?
C1 C1 1.358(4) 3_566 ?
C1 C2 1.435(3) . ?
C1 C13 1.474(3) 3_566 ?
C2 C3 1.367(3) . ?
C3 C4 1.421(3) . ?
C4 C5 1.353(3) . ?
C4 H4 0.9300 . ?
C5 C6 1.422(3) . ?
C5 H5 0.9300 . ?
C6 C7 1.379(3) . ?
C7 C12 1.433(3) . ?
C7 C8 1.433(3) . ?
C8 C9 1.353(3) . ?
C8 H8 0.9300 . ?
C9 C10 1.482(3) . ?
C9 C14 1.535(3) . ?
C10 C11 1.479(3) . ?
C11 C12 1.347(3) . ?
C11 C18 1.540(3) . ?
C12 H12 0.9300 . ?
C13 C1 1.474(3) 3_566 ?
C14 C15 1.529(3) . ?
C14 C16 1.530(3) . ?
C14 C17 1.535(3) . ?
C15 H15A 0.9600 . ?
C15 H15B 0.9600 . ?
C15 H15C 0.9600 . ?
C16 H16A 0.9600 . ?
C16 H16B 0.9600 . ?
C16 H16C 0.9600 . ?
C17 H17A 0.9600 . ?
C17 H17B 0.9600 . ?
C17 H17C 0.9600 . ?
C18 C21 1.535(3) . ?
C18 C20 1.536(3) . ?
C18 C19 1.538(3) . ?
C19 H19A 0.9600 . ?
C19 H19B 0.9600 . ?
C19 H19C 0.9600 . ?
C20 H20A 0.9600 . ?
C20 H20B 0.9600 . ?
C20 H20C 0.9600 . ?
C21 H21A 0.9600 . ?
C21 H21B 0.9600 . ?
C21 H21C 0.9600 . ?
C31 C32B 1.531(3) . ?
C31 C32 1.531(3) . ?
C31 H31A 0.9700 . ?
C31 H31B 0.9700 . ?
C41 C41 1.358(4) 3_666 ?
C41 C42 1.430(3) . ?
C41 C53 1.467(3) 3_666 ?
C42 C43 1.366(3) . ?
C43 C44 1.423(3) . ?
C44 C45 1.355(3) . ?
C44 H44 0.9300 . ?
C45 C46 1.420(3) . ?
C45 H45 0.9300 . ?
C46 C47 1.381(3) . ?
C47 C48 1.426(3) . ?
C47 C52 1.432(3) . ?
C48 C49 1.358(3) . ?
C48 H48 0.9300 . ?
C49 C50 1.485(3) . ?
C49 C54 1.525(3) . ?
C50 C51 1.471(3) . ?
C51 C52 1.348(3) . ?
C51 C58 1.537(3) . ?
C52 H52 0.9300 . ?
C53 C41 1.467(3) 3_666 ?
C54 C55 1.529(3) . ?
C54 C57 1.537(3) . ?
C54 C56 1.543(3) . ?
C55 H55A 0.9600 . ?
C55 H55B 0.9600 . ?
C55 H55C 0.9600 . ?
C56 H56A 0.9600 . ?
C56 H56B 0.9600 . ?
C56 H56C 0.9600 . ?
C57 H57A 0.9600 . ?
C57 H57B 0.9600 . ?
C57 H57C 0.9600 . ?
C58 C61 1.532(3) . ?
C58 C59 1.532(3) . ?
C58 C60 1.538(3) . ?
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 H61A 0.9600 . ?
C61 H61B 0.9600 . ?
C61 H61C 0.9600 . ?
C71 C72B 1.539(3) . ?
C71 C72 1.539(3) . ?
C71 H71A 0.9700 . ?
C71 H71B 0.9700 . ?
C100 H10A 0.9600 . ?
C100 H10B 0.9600 . ?
C100 H10C 0.9600 . ?
C101 H10D 0.9600 . ?
C101 H10E 0.9600 . ?
C101 H10F 0.9600 . ?
C32 C33 1.499(8) . ?
C32 C37 1.536(7) . ?
C32 H32 0.9800 . ?
C33 C34 1.514(9) . ?
C33 H33A 0.9700 . ?
C33 H33B 0.9700 . ?
C34 C35 1.535(5) . ?
C34 H34A 0.9700 . ?
C34 H34B 0.9700 . ?
C35 C36 1.532(5) . ?
C35 H35A 0.9700 . ?
C35 H35B 0.9700 . ?
C36 H36A 0.9600 . ?
C36 H36B 0.9600 . ?
C36 H36C 0.9600 . ?
C37 C38 1.530(8) . ?
C37 H37A 0.9700 . ?
C37 H37B 0.9700 . ?
C38 H38A 0.9600 . ?
C38 H38B 0.9600 . ?
C38 H38C 0.9600 . ?
C32B C33B 1.488(16) . ?
C32B C37B 1.558(17) . ?
C32B H32B 0.9800 . ?
C33B C34B 1.506(18) . ?
C33B H33C 0.9700 . ?
C33B H33D 0.9700 . ?
C34B C35B 1.523(17) . ?
C34B H34C 0.9700 . ?
C34B H34D 0.9700 . ?
C35B C36B 1.513(12) . ?
C35B H35C 0.9700 . ?
C35B H35D 0.9700 . ?
C36B H36D 0.9600 . ?
C36B H36E 0.9600 . ?
C36B H36F 0.9600 . ?
C37B C38B 1.555(18) . ?
C37B H37C 0.9700 . ?
C37B H37D 0.9700 . ?
C38B H38D 0.9600 . ?
C38B H38E 0.9600 . ?
C38B H38F 0.9600 . ?
C72 C73 1.488(17) . ?
C72 C77 1.563(17) . ?
C72 H72 0.9800 . ?
C73 C74 1.512(18) . ?
C73 H73A 0.9700 . ?
C73 H73B 0.9700 . ?
C74 C75 1.530(17) . ?
C74 H74A 0.9700 . ?
C74 H74B 0.9700 . ?
C75 C76 1.528(12) . ?
C75 H75A 0.9700 . ?
C75 H75B 0.9700 . ?
C76 H76A 0.9600 . ?
C76 H76B 0.9600 . ?
C76 H76C 0.9600 . ?
C77 C78 1.553(18) . ?
C77 H77A 0.9700 . ?
C77 H77B 0.9700 . ?
C78 H78A 0.9600 . ?
C78 H78B 0.9600 . ?
C78 H78C 0.9600 . ?
C72B C73B 1.491(8) . ?
C72B C77B 1.537(7) . ?
C72B H72B 0.9800 . ?
C73B C74B 1.514(9) . ?
C73B H73C 0.9700 . ?
C73B H73D 0.9700 . ?
C74B C75B 1.519(6) . ?
C74B H74C 0.9700 . ?
C74B H74D 0.9700 . ?
C75B C76B 1.525(5) . ?
C75B H75C 0.9700 . ?
C75B H75D 0.9700 . ?
C76B H76D 0.9600 . ?
C76B H76E 0.9600 . ?
C76B H76F 0.9600 . ?
C77B C78B 1.551(8) . ?
C77B H77C 0.9700 . ?
C77B H77D 0.9700 . ?
C78B H78D 0.9600 . ?
C78B H78E 0.9600 . ?
C78B H78F 0.9600 . ?

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
C6 O2 C3 107.39(15) . . ?
C43 O5 C46 107.73(15) . . ?
C100 O100 H100 109.5 . . ?
C101 O101 H101 109.5 . . ?
C2 N1 C13 111.79(16) . . ?
C2 N1 C31 128.84(17) . . ?
C13 N1 C31 119.34(16) . . ?
C53 N2 C42 111.44(16) . . ?
C53 N2 C71 118.93(16) . . ?
C42 N2 C71 129.46(17) . . ?
C1 C1 C2 109.7(2) 3_566 . ?
C1 C1 C13 108.9(2) 3_566 3_566 ?
C2 C1 C13 141.35(19) . 3_566 ?
C3 C2 N1 128.95(18) . . ?
C3 C2 C1 125.44(18) . . ?
N1 C2 C1 105.52(17) . . ?
C2 C3 O2 122.43(17) . . ?
C2 C3 C4 128.94(18) . . ?
O2 C3 C4 108.51(17) . . ?
C5 C4 C3 107.65(18) . . ?
C5 C4 H4 126.2 . . ?
C3 C4 H4 126.2 . . ?
C4 C5 C6 107.98(18) . . ?
C4 C5 H5 126.0 . . ?
C6 C5 H5 126.0 . . ?
O2 C6 C7 119.45(17) . . ?
O2 C6 C5 108.43(17) . . ?
C7 C6 C5 132.10(19) . . ?
C6 C7 C12 122.11(18) . . ?
C6 C7 C8 119.42(18) . . ?
C12 C7 C8 118.45(18) . . ?
C9 C8 C7 122.32(18) . . ?
C9 C8 H8 118.8 . . ?
C7 C8 H8 118.8 . . ?
C8 C9 C10 118.73(18) . . ?
C8 C9 C14 122.11(18) . . ?
C10 C9 C14 119.15(18) . . ?
O3 C10 C11 121.36(18) . . ?
O3 C10 C9 119.86(19) . . ?
C11 C10 C9 118.78(17) . . ?
C12 C11 C10 118.65(18) . . ?
C12 C11 C18 122.74(18) . . ?
C10 C11 C18 118.58(17) . . ?
C11 C12 C7 122.77(19) . . ?
C11 C12 H12 118.6 . . ?
C7 C12 H12 118.6 . . ?
O1 C13 N1 123.75(18) . . ?
O1 C13 C1 132.23(19) . 3_566 ?
N1 C13 C1 104.02(16) . 3_566 ?
C15 C14 C16 107.54(18) . . ?
C15 C14 C17 107.96(18) . . ?
C16 C14 C17 110.03(18) . . ?
C15 C14 C9 111.07(17) . . ?
C16 C14 C9 109.68(18) . . ?
C17 C14 C9 110.50(17) . . ?
C14 C15 H15A 109.5 . . ?
C14 C15 H15B 109.5 . . ?
H15A C15 H15B 109.5 . . ?
C14 C15 H15C 109.5 . . ?
H15A C15 H15C 109.5 . . ?
H15B C15 H15C 109.5 . . ?
C14 C16 H16A 109.5 . . ?
C14 C16 H16B 109.5 . . ?
H16A C16 H16B 109.5 . . ?
C14 C16 H16C 109.5 . . ?
H16A C16 H16C 109.5 . . ?
H16B C16 H16C 109.5 . . ?
C14 C17 H17A 109.5 . . ?
C14 C17 H17B 109.5 . . ?
H17A C17 H17B 109.5 . . ?
C14 C17 H17C 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C21 C18 C20 108.18(18) . . ?
C21 C18 C19 106.92(18) . . ?
C20 C18 C19 110.26(18) . . ?
C21 C18 C11 111.07(17) . . ?
C20 C18 C11 109.80(17) . . ?
C19 C18 C11 110.55(17) . . ?
C18 C19 H19A 109.5 . . ?
C18 C19 H19B 109.5 . . ?
H19A C19 H19B 109.5 . . ?
C18 C19 H19C 109.5 . . ?
H19A C19 H19C 109.5 . . ?
H19B C19 H19C 109.5 . . ?
C18 C20 H20A 109.5 . . ?
C18 C20 H20B 109.5 . . ?
H20A C20 H20B 109.5 . . ?
C18 C20 H20C 109.5 . . ?
H20A C20 H20C 109.5 . . ?
H20B C20 H20C 109.5 . . ?
C18 C21 H21A 109.5 . . ?
C18 C21 H21B 109.5 . . ?
H21A C21 H21B 109.5 . . ?
C18 C21 H21C 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
N1 C31 C32B 113.08(18) . . ?
N1 C31 C32 113.08(18) . . ?
N1 C31 H31A 109.0 . . ?
C32 C31 H31A 109.0 . . ?
N1 C31 H31B 109.0 . . ?
C32 C31 H31B 109.0 . . ?
H31A C31 H31B 107.8 . . ?
C41 C41 C42 109.5(2) 3_666 . ?
C41 C41 C53 109.0(2) 3_666 3_666 ?
C42 C41 C53 141.57(19) . 3_666 ?
C43 C42 N2 128.61(18) . . ?
C43 C42 C41 125.61(18) . . ?
N2 C42 C41 105.72(17) . . ?
C42 C43 O5 121.51(17) . . ?
C42 C43 C44 130.07(18) . . ?
O5 C43 C44 108.40(17) . . ?
C45 C44 C43 107.58(17) . . ?
C45 C44 H44 126.2 . . ?
C43 C44 H44 126.2 . . ?
C44 C45 C46 107.97(18) . . ?
C44 C45 H45 126.0 . . ?
C46 C45 H45 126.0 . . ?
O5 C46 C47 117.77(17) . . ?
O5 C46 C45 108.32(17) . . ?
C47 C46 C45 133.89(19) . . ?
C46 C47 C48 120.75(18) . . ?
C46 C47 C52 120.31(19) . . ?
C48 C47 C52 118.91(18) . . ?
C49 C48 C47 121.69(18) . . ?
C49 C48 H48 119.2 . . ?
C47 C48 H48 119.2 . . ?
C48 C49 C50 118.92(19) . . ?
C48 C49 C54 122.51(18) . . ?
C50 C49 C54 118.55(18) . . ?
O6 C50 C51 120.95(19) . . ?
O6 C50 C49 120.4(2) . . ?
C51 C50 C49 118.70(18) . . ?
C52 C51 C50 118.62(19) . . ?
C52 C51 C58 122.0(2) . . ?
C50 C51 C58 119.29(18) . . ?
C51 C52 C47 122.7(2) . . ?
C51 C52 H52 118.6 . . ?
C47 C52 H52 118.6 . . ?
O4 C53 N2 123.76(18) . . ?
O4 C53 C41 131.84(19) . 3_666 ?
N2 C53 C41 104.40(16) . 3_666 ?
C49 C54 C55 110.99(17) . . ?
C49 C54 C57 110.18(18) . . ?
C55 C54 C57 108.14(18) . . ?
C49 C54 C56 110.35(17) . . ?
C55 C54 C56 106.81(18) . . ?
C57 C54 C56 110.30(18) . . ?
C54 C55 H55A 109.5 . . ?
C54 C55 H55B 109.5 . . ?
H55A C55 H55B 109.5 . . ?
C54 C55 H55C 109.5 . . ?
H55A C55 H55C 109.5 . . ?
H55B C55 H55C 109.5 . . ?
C54 C56 H56A 109.5 . . ?
C54 C56 H56B 109.5 . . ?
H56A C56 H56B 109.5 . . ?
C54 C56 H56C 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C54 C57 H57A 109.5 . . ?
C54 C57 H57B 109.5 . . ?
H57A C57 H57B 109.5 . . ?
C54 C57 H57C 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C61 C58 C59 107.66(19) . . ?
C61 C58 C51 111.33(18) . . ?
C59 C58 C51 110.87(19) . . ?
C61 C58 C60 108.2(2) . . ?
C59 C58 C60 110.22(19) . . ?
C51 C58 C60 108.56(18) . . ?
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 . . ?
C58 C61 H61A 109.5 . . ?
C58 C61 H61B 109.5 . . ?
H61A C61 H61B 109.5 . . ?
C58 C61 H61C 109.5 . . ?
H61A C61 H61C 109.5 . . ?
H61B C61 H61C 109.5 . . ?
N2 C71 C72B 112.19(18) . . ?
N2 C71 C72 112.19(18) . . ?
N2 C71 H71A 109.2 . . ?
C72 C71 H71A 109.2 . . ?
N2 C71 H71B 109.2 . . ?
C72 C71 H71B 109.2 . . ?
H71A C71 H71B 107.9 . . ?
O100 C100 H10A 109.5 . . ?
O100 C100 H10B 109.5 . . ?
H10A C100 H10B 109.5 . . ?
O100 C100 H10C 109.5 . . ?
H10A C100 H10C 109.5 . . ?
H10B C100 H10C 109.5 . . ?
O101 C101 H10D 109.5 . . ?
O101 C101 H10E 109.5 . . ?
H10D C101 H10E 109.5 . . ?
O101 C101 H10F 109.5 . . ?
H10D C101 H10F 109.5 . . ?
H10E C101 H10F 109.5 . . ?
C33 C32 C31 111.7(4) . . ?
C33 C32 C37 114.4(5) . . ?
C31 C32 C37 107.0(3) . . ?
C33 C32 H32 107.9 . . ?
C31 C32 H32 107.9 . . ?
C37 C32 H32 107.9 . . ?
C32 C33 C34 111.6(7) . . ?
C32 C33 H33A 109.3 . . ?
C34 C33 H33A 109.3 . . ?
C32 C33 H33B 109.3 . . ?
C34 C33 H33B 109.3 . . ?
H33A C33 H33B 108.0 . . ?
C33 C34 C35 110.4(4) . . ?
C33 C34 H34A 109.6 . . ?
C35 C34 H34A 109.6 . . ?
C33 C34 H34B 109.6 . . ?
C35 C34 H34B 109.6 . . ?
H34A C34 H34B 108.1 . . ?
C36 C35 C34 112.7(3) . . ?
C36 C35 H35A 109.1 . . ?
C34 C35 H35A 109.1 . . ?
C36 C35 H35B 109.1 . . ?
C34 C35 H35B 109.1 . . ?
H35A C35 H35B 107.8 . . ?
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 . . ?
C38 C37 C32 116.1(7) . . ?
C38 C37 H37A 108.3 . . ?
C32 C37 H37A 108.3 . . ?
C38 C37 H37B 108.3 . . ?
C32 C37 H37B 108.3 . . ?
H37A C37 H37B 107.4 . . ?
C37 C38 H38A 109.5 . . ?
C37 C38 H38B 109.5 . . ?
H38A C38 H38B 109.5 . . ?
C37 C38 H38C 109.5 . . ?
H38A C38 H38C 109.5 . . ?
H38B C38 H38C 109.5 . . ?
C33B C32B C31 120.7(9) . . ?
C33B C32B C37B 111.3(13) . . ?
C31 C32B C37B 110.8(10) . . ?
C33B C32B H32B 104.1 . . ?
C31 C32B H32B 104.1 . . ?
C37B C32B H32B 104.1 . . ?
C32B C33B C34B 108(2) . . ?
C32B C33B H33C 110.0 . . ?
C34B C33B H33C 110.0 . . ?
C32B C33B H33D 110.0 . . ?
C34B C33B H33D 110.0 . . ?
H33C C33B H33D 108.4 . . ?
C33B C34B C35B 111.5(18) . . ?
C33B C34B H34C 109.3 . . ?
C35B C34B H34C 109.3 . . ?
C33B C34B H34D 109.3 . . ?
C35B C34B H34D 109.3 . . ?
H34C C34B H34D 108.0 . . ?
C36B C35B C34B 114.6(12) . . ?
C36B C35B H35C 108.6 . . ?
C34B C35B H35C 108.6 . . ?
C36B C35B H35D 108.6 . . ?
C34B C35B H35D 108.6 . . ?
H35C C35B H35D 107.6 . . ?
C35B C36B H36D 109.5 . . ?
C35B C36B H36E 109.5 . . ?
H36D C36B H36E 109.5 . . ?
C35B C36B H36F 109.5 . . ?
H36D C36B H36F 109.5 . . ?
H36E C36B H36F 109.5 . . ?
C38B C37B C32B 126.1(18) . . ?
C38B C37B H37C 105.8 . . ?
C32B C37B H37C 105.8 . . ?
C38B C37B H37D 105.8 . . ?
C32B C37B H37D 105.8 . . ?
H37C C37B H37D 106.2 . . ?
C37B C38B H38D 109.5 . . ?
C37B C38B H38E 109.5 . . ?
H38D C38B H38E 109.5 . . ?
C37B C38B H38F 109.5 . . ?
H38D C38B H38F 109.5 . . ?
H38E C38B H38F 109.5 . . ?
C73 C72 C71 118.3(11) . . ?
C73 C72 C77 111.1(13) . . ?
C71 C72 C77 110.6(10) . . ?
C73 C72 H72 105.2 . . ?
C71 C72 H72 105.2 . . ?
C77 C72 H72 105.2 . . ?
C72 C73 C74 107(2) . . ?
C72 C73 H73A 110.3 . . ?
C74 C73 H73A 110.3 . . ?
C72 C73 H73B 110.3 . . ?
C74 C73 H73B 110.3 . . ?
H73A C73 H73B 108.5 . . ?
C73 C74 C75 113(2) . . ?
C73 C74 H74A 109.1 . . ?
C75 C74 H74A 109.1 . . ?
C73 C74 H74B 109.1 . . ?
C75 C74 H74B 109.1 . . ?
H74A C74 H74B 107.8 . . ?
C76 C75 C74 111.2(12) . . ?
C76 C75 H75A 109.4 . . ?
C74 C75 H75A 109.4 . . ?
C76 C75 H75B 109.4 . . ?
C74 C75 H75B 109.4 . . ?
H75A C75 H75B 108.0 . . ?
C75 C76 H76A 109.5 . . ?
C75 C76 H76B 109.5 . . ?
H76A C76 H76B 109.5 . . ?
C75 C76 H76C 109.5 . . ?
H76A C76 H76C 109.5 . . ?
H76B C76 H76C 109.5 . . ?
C78 C77 C72 123.1(17) . . ?
C78 C77 H77A 106.5 . . ?
C72 C77 H77A 106.5 . . ?
C78 C77 H77B 106.5 . . ?
C72 C77 H77B 106.5 . . ?
H77A C77 H77B 106.5 . . ?
C77 C78 H78A 109.5 . . ?
C77 C78 H78B 109.5 . . ?
H78A C78 H78B 109.5 . . ?
C77 C78 H78C 109.5 . . ?
H78A C78 H78C 109.5 . . ?
H78B C78 H78C 109.5 . . ?
C73B C72B C77B 115.6(5) . . ?
C73B C72B C71 112.9(4) . . ?
C77B C72B C71 106.9(4) . . ?
C73B C72B H72B 107.0 . . ?
C77B C72B H72B 107.0 . . ?
C71 C72B H72B 107.0 . . ?
C72B C73B C74B 111.9(7) . . ?
C72B C73B H73C 109.2 . . ?
C74B C73B H73C 109.2 . . ?
C72B C73B H73D 109.2 . . ?
C74B C73B H73D 109.2 . . ?
H73C C73B H73D 107.9 . . ?
C73B C74B C75B 112.0(5) . . ?
C73B C74B H74C 109.2 . . ?
C75B C74B H74C 109.2 . . ?
C73B C74B H74D 109.2 . . ?
C75B C74B H74D 109.2 . . ?
H74C C74B H74D 107.9 . . ?
C74B C75B C76B 112.9(4) . . ?
C74B C75B H75C 109.0 . . ?
C76B C75B H75C 109.0 . . ?
C74B C75B H75D 109.0 . . ?
C76B C75B H75D 109.0 . . ?
H75C C75B H75D 107.8 . . ?
C75B C76B H76D 109.5 . . ?
C75B C76B H76E 109.5 . . ?
H76D C76B H76E 109.5 . . ?
C75B C76B H76F 109.5 . . ?
H76D C76B H76F 109.5 . . ?
H76E C76B H76F 109.5 . . ?
C72B C77B C78B 114.2(8) . . ?
C72B C77B H77C 108.7 . . ?
C78B C77B H77C 108.7 . . ?
C72B C77B H77D 108.7 . . ?
C78B C77B H77D 108.7 . . ?
H77C C77B H77D 107.6 . . ?
C77B C78B H78D 109.5 . . ?
C77B C78B H78E 109.5 . . ?
H78D C78B H78E 109.5 . . ?
C77B C78B H78F 109.5 . . ?
H78D C78B H78F 109.5 . . ?
H78E C78B H78F 109.5 . . ?

_refine_diff_density_max         0.813
_refine_diff_density_min         -0.252
_refine_diff_density_rms         0.053

