# Electronic Supplementary Material (ESI) for New Journal of Chemistry.
# This journal is © The Royal Society of Chemistry and the Centre National de la Recherche Scientifique 2018

####################################################################### 
# 
# 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_L
_database_code_depnum_ccdc_archive 'CCDC 1811703'
_audit_update_record             
;
2018-03-03 deposited with the CCDC.
2018-03-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C33 H34.50 Cl1.50 N7 O6'
_chemical_formula_weight         678.35

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'
Cl Cl 0.1484 0.1585 '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      triclinic
_space_group_IT_number           1
_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'

_cell_length_a                   9.7961(10)
_cell_length_b                   11.3348(16)
_cell_length_c                   15.5663(15)
_cell_angle_alpha                85.817(4)
_cell_angle_beta                 84.393(4)
_cell_angle_gamma                76.837(4)
_cell_volume                     1672.7(3)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    1519
_cell_measurement_theta_min      2.61
_cell_measurement_theta_max      27.11

_exptl_crystal_description       Block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.347
_exptl_crystal_F_000             710
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.220
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.209
_shelx_estimated_absorpt_T_min   0.955
_shelx_estimated_absorpt_T_max   0.959
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6776
_exptl_absorpt_correction_T_max  0.7456
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36986
_diffrn_reflns_av_unetI/netI     0.0416
_diffrn_reflns_av_R_equivalents  0.0330
_diffrn_reflns_limit_h_min       -12
_diffrn_reflns_limit_h_max       12
_diffrn_reflns_limit_k_min       -14
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -17
_diffrn_reflns_limit_l_max       19
_diffrn_reflns_theta_min         2.212
_diffrn_reflns_theta_max         26.344
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.993
_diffrn_measured_fraction_theta_full 0.997
_diffrn_reflns_Laue_measured_fraction_max 0.993
_diffrn_reflns_Laue_measured_fraction_full 0.997
_diffrn_reflns_point_group_measured_fraction_max 0.867
_diffrn_reflns_point_group_measured_fraction_full 0.877
_reflns_number_total             11816
_reflns_number_gt                9805
_reflns_threshold_expression     'I > 2σ(I)'
_reflns_Friedel_coverage         0.746
_reflns_Friedel_fraction_max     0.741
_reflns_Friedel_fraction_full    0.757

_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick, 2008)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_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)+(0.0313P)²+1.9783P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   mixed
_refine_ls_hydrogen_treatment    mixed
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_abs_structure_details 
; 
 Flack x determined using 3441 quotients [(I+)-(I-)]/[(I+)+(I-)] 
 (Parsons, Flack and Wagner, Acta Cryst. B69 (2013) 249-259). 
;
_refine_ls_abs_structure_Flack   0.28(3)
_chemical_absolute_configuration ?
_refine_ls_number_reflns         11816
_refine_ls_number_parameters     921
_refine_ls_number_restraints     106
_refine_ls_R_factor_all          0.0788
_refine_ls_R_factor_gt           0.0566
_refine_ls_wR_factor_ref         0.1270
_refine_ls_wR_factor_gt          0.1134
_refine_ls_goodness_of_fit_ref   1.078
_refine_ls_restrained_S_all      1.087
_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
C1 C 0.9089(6) 1.0822(5) 0.2588(4) 0.0341(13) Uani 1 1 d . . . . .
H1A H 0.900711 1.171094 0.255990 0.041 Uiso 1 1 calc R U . . .
H1B H 1.005416 1.042762 0.273440 0.041 Uiso 1 1 calc R U . . .
C2 C 0.8051(5) 1.0498(5) 0.3292(3) 0.0290(11) Uani 1 1 d . . . . .
C3 C 0.7320(6) 1.1378(5) 0.3854(4) 0.0325(12) Uani 1 1 d . . . . .
H3 H 0.746839 1.217996 0.378894 0.039 Uiso 1 1 calc R U . . .
C4 C 0.6369(6) 1.1068(5) 0.4510(4) 0.0378(13) Uani 1 1 d . . . . .
H4 H 0.586911 1.166629 0.489142 0.045 Uiso 1 1 calc R U . . .
C5 C 0.6142(6) 0.9897(5) 0.4615(4) 0.0341(12) Uani 1 1 d . . . . .
H5 H 0.548331 0.970196 0.506104 0.041 Uiso 1 1 calc R U . . .
C6 C 0.6884(6) 0.9007(5) 0.4063(4) 0.0311(12) Uani 1 1 d . . . . .
C7 C 0.7833(6) 0.9321(5) 0.3412(3) 0.0307(12) Uani 1 1 d . . . . .
H7 H 0.834684 0.871753 0.303817 0.037 Uiso 1 1 calc R U . . .
C8 C 0.6641(7) 0.7731(5) 0.4149(4) 0.0388(14) Uani 1 1 d . . . . .
H8A H 0.579747 0.771217 0.385269 0.047 Uiso 1 1 calc R U . . .
H8B H 0.745607 0.717922 0.385606 0.047 Uiso 1 1 calc R U . . .
C9 C 0.5180(6) 0.7336(5) 0.5539(4) 0.0366(13) Uani 1 1 d . . . . .
H9 H 0.426601 0.765241 0.535363 0.044 Uiso 1 1 calc R U . . .
C10 C 0.5504(6) 0.6839(5) 0.6339(4) 0.0388(14) Uani 1 1 d . . . . .
H10 H 0.483669 0.674869 0.681122 0.047 Uiso 1 1 calc R U . . .
C11 C 0.7469(6) 0.6770(5) 0.5570(4) 0.0324(12) Uani 1 1 d . . . . .
H11 H 0.844498 0.662683 0.539101 0.039 Uiso 1 1 calc R U . . .
C12 C 1.0028(5) 1.0647(5) 0.1099(4) 0.0330(12) Uani 1 1 d . . . . .
H12A H 1.019156 1.146637 0.115844 0.040 Uiso 1 1 calc R U . . .
H12B H 0.975593 1.061326 0.050663 0.040 Uiso 1 1 calc R U . . .
C13 C 1.1377(5) 0.9713(5) 0.1224(3) 0.0263(11) Uani 1 1 d . . . . .
C14 C 1.2652(6) 1.0052(5) 0.1255(3) 0.0318(12) Uani 1 1 d . . . . .
H14 H 1.268322 1.088535 0.122648 0.038 Uiso 1 1 calc R U . . .
C15 C 1.3868(6) 0.9168(6) 0.1327(4) 0.0389(14) Uani 1 1 d . . . . .
H15 H 1.473886 0.939885 0.133955 0.047 Uiso 1 1 calc R U . . .
C16 C 1.3841(6) 0.7958(6) 0.1381(4) 0.0404(14) Uani 1 1 d . . . . .
H16 H 1.469132 0.736430 0.143197 0.048 Uiso 1 1 calc R U . . .
C17 C 1.2585(6) 0.7594(5) 0.1361(3) 0.0332(13) Uani 1 1 d . . . . .
C18 C 1.1352(6) 0.8483(5) 0.1273(3) 0.0302(12) Uani 1 1 d . . . . .
H18 H 1.048660 0.824843 0.124693 0.036 Uiso 1 1 calc R U . . .
C19 C 1.2506(7) 0.6272(5) 0.1491(4) 0.0444(15) Uani 1 1 d . . . . .
H19A H 1.178324 0.611526 0.113963 0.053 Uiso 1 1 calc R U . . .
H19B H 1.342313 0.575117 0.129569 0.053 Uiso 1 1 calc R U . . .
C20 C 1.3082(7) 0.5636(5) 0.3010(4) 0.0432(15) Uani 1 1 d . U . . .
H20 H 1.407203 0.552488 0.289178 0.052 Uiso 1 1 calc R U . . .
C21 C 1.1028(7) 0.5744(5) 0.3677(4) 0.0438(14) Uani 1 1 d . U . . .
H21 H 1.029616 0.571855 0.412120 0.053 Uiso 1 1 calc R U . . .
C22 C 1.0849(7) 0.6047(5) 0.2822(4) 0.0422(14) Uani 1 1 d . U . . .
H22 H 0.997895 0.626989 0.256621 0.051 Uiso 1 1 calc R U . . .
C23 C 0.7513(6) 1.1096(5) 0.1448(4) 0.0329(12) Uani 1 1 d . . . . .
H23A H 0.753546 1.195550 0.129688 0.040 Uiso 1 1 calc R U . . .
H23B H 0.677483 1.107326 0.192645 0.040 Uiso 1 1 calc R U . . .
C24 C 0.7162(5) 1.0521(5) 0.0664(4) 0.0296(12) Uani 1 1 d . . . . .
C25 C 0.6535(6) 1.1240(5) -0.0018(4) 0.0375(13) Uani 1 1 d . . . . .
H25 H 0.635710 1.209853 -0.000975 0.045 Uiso 1 1 calc R U . . .
C26 C 0.6170(7) 1.0700(6) -0.0712(4) 0.0502(17) Uani 1 1 d . . . . .
H26 H 0.574276 1.119421 -0.117519 0.060 Uiso 1 1 calc R U . . .
C27 C 0.6423(7) 0.9455(6) -0.0730(4) 0.0474(16) Uani 1 1 d . . . . .
H27 H 0.617410 0.909621 -0.120753 0.057 Uiso 1 1 calc R U . . .
C28 C 0.7041(6) 0.8719(5) -0.0053(4) 0.0357(13) Uani 1 1 d . . . . .
C29 C 0.7408(6) 0.9264(5) 0.0633(4) 0.0316(12) Uani 1 1 d . . . . .
H29 H 0.783799 0.876671 0.109372 0.038 Uiso 1 1 calc R U . . .
C30 C 0.7261(7) 0.7349(6) -0.0039(4) 0.0454(15) Uani 1 1 d . . . . .
H30A H 0.782036 0.698594 0.044961 0.055 Uiso 1 1 calc R U . . .
H30B H 0.633571 0.712679 0.006022 0.055 Uiso 1 1 calc R U . . .
C31 C 0.7346(7) 0.6614(5) -0.1510(4) 0.0434(15) Uani 1 1 d . . . . .
H31 H 0.635763 0.672677 -0.152634 0.052 Uiso 1 1 calc R U . . .
C32 C 0.9414(7) 0.6566(5) -0.1068(4) 0.0430(15) Uani 1 1 d . . . . .
H32 H 1.012973 0.663888 -0.071863 0.052 Uiso 1 1 calc R U . . .
C33 C 0.9604(7) 0.6172(5) -0.1883(4) 0.0445(15) Uani 1 1 d . . . . .
H33 H 1.047750 0.591755 -0.221289 0.053 Uiso 1 1 calc R U . . .
C34 C 0.9065(5) -0.0716(5) 0.7044(4) 0.0361(14) Uani 1 1 d . . . . .
H34A H 0.933574 -0.066784 0.763435 0.043 Uiso 1 1 calc R U . . .
H34B H 0.898666 -0.155949 0.697786 0.043 Uiso 1 1 calc R U . . .
C35 C 0.7659(5) 0.0122(5) 0.6942(3) 0.0276(11) Uani 1 1 d . . . . .
C36 C 0.7503(5) 0.1391(5) 0.6922(4) 0.0298(12) Uani 1 1 d . . . . .
H36 H 0.830660 0.172490 0.693528 0.036 Uiso 1 1 calc R U . . .
C37 C 0.6193(5) 0.2148(4) 0.6884(3) 0.0269(11) Uani 1 1 d . . . . .
C38 C 0.5013(6) 0.1662(5) 0.6870(4) 0.0325(12) Uani 1 1 d . . . . .
H38 H 0.410571 0.218380 0.685603 0.039 Uiso 1 1 calc R U . . .
C39 C 0.5161(6) 0.0409(5) 0.6877(4) 0.0354(13) Uani 1 1 d . . . . .
H39 H 0.435872 0.007726 0.685593 0.042 Uiso 1 1 calc R U . . .
C40 C 0.6477(5) -0.0349(5) 0.6915(3) 0.0290(11) Uani 1 1 d . . . . .
H40 H 0.657397 -0.120269 0.692258 0.035 Uiso 1 1 calc R U . . .
C41 C 0.6024(6) 0.3517(4) 0.6849(4) 0.0326(12) Uani 1 1 d . . . . .
H41A H 0.530170 0.387013 0.730580 0.039 Uiso 1 1 calc R U . . .
H41B H 0.692408 0.371463 0.695557 0.039 Uiso 1 1 calc R U . . .
C42 C 0.4280(5) 0.4434(5) 0.5775(4) 0.0320(12) Uani 1 1 d . U . . .
H42 H 0.345780 0.448557 0.616156 0.038 Uiso 1 1 calc R U . . .
C43 C 0.5676(7) 0.4527(5) 0.4608(4) 0.0422(14) Uani 1 1 d . U . . .
H43 H 0.600007 0.466063 0.402118 0.051 Uiso 1 1 calc R U . . .
C44 C 0.6481(6) 0.4099(5) 0.5266(4) 0.0357(13) Uani 1 1 d . U . . .
H44 H 0.747962 0.387771 0.523013 0.043 Uiso 1 1 calc R U . . .
C45 C 1.1569(5) -0.1075(5) 0.6678(4) 0.0372(14) Uani 1 1 d . . . . .
H45A H 1.230042 -0.097059 0.621083 0.045 Uiso 1 1 calc R U . . .
H45B H 1.159348 -0.195296 0.676962 0.045 Uiso 1 1 calc R U . . .
C46 C 1.1880(5) -0.0591(5) 0.7503(4) 0.0337(13) Uani 1 1 d . . . . .
C47 C 1.2402(6) -0.1372(5) 0.8193(4) 0.0421(15) Uani 1 1 d . . . . .
H47 H 1.252299 -0.222461 0.816554 0.051 Uiso 1 1 calc R U . . .
C48 C 1.2743(7) -0.0887(6) 0.8918(4) 0.0480(16) Uani 1 1 d . . . . .
H48 H 1.310807 -0.141938 0.938215 0.058 Uiso 1 1 calc R U . . .
C49 C 1.2564(7) 0.0346(6) 0.8980(4) 0.0457(15) Uani 1 1 d . . . . .
H49 H 1.282307 0.065400 0.947671 0.055 Uiso 1 1 calc R U . . .
C50 C 1.1999(6) 0.1146(5) 0.8309(4) 0.0338(12) Uani 1 1 d . . . . .
C51 C 1.1661(5) 0.0669(5) 0.7583(4) 0.0326(12) Uani 1 1 d . . . . .
H51 H 1.127131 0.120688 0.712792 0.039 Uiso 1 1 calc R U . . .
C52 C 1.1848(7) 0.2512(6) 0.8346(4) 0.0423(14) Uani 1 1 d . . . . .
H52A H 1.276947 0.267696 0.844406 0.051 Uiso 1 1 calc R U . . .
H52B H 1.156741 0.291489 0.778486 0.051 Uiso 1 1 calc R U . . .
C53 C 1.1111(13) 0.3372(7) 0.9786(5) 0.083(3) Uani 1 1 d D U . . .
H53 H 1.202368 0.333066 0.996102 0.100 Uiso 1 1 calc R U . . .
C54 C 0.8775(15) 0.3729(8) 0.9762(8) 0.111(4) Uani 1 1 d D U . . .
H54 H 0.779937 0.398702 0.992927 0.133 Uiso 1 1 calc R U . . .
C55 C 0.9366(9) 0.3234(6) 0.9019(5) 0.062(2) Uani 1 1 d . U . . .
H55 H 0.888139 0.305913 0.856106 0.075 Uiso 1 1 calc R U . . .
C56 C 0.9953(6) -0.0773(5) 0.5550(4) 0.0401(14) Uani 1 1 d . . . . .
H56A H 0.899289 -0.036027 0.540563 0.048 Uiso 1 1 calc R U . . .
H56B H 1.001428 -0.165861 0.556877 0.048 Uiso 1 1 calc R U . . .
C57 C 1.1003(6) -0.0456(5) 0.4843(4) 0.0347(13) Uani 1 1 d . . . . .
C58 C 1.1767(6) -0.1350(5) 0.4300(4) 0.0369(13) Uani 1 1 d . . . . .
H58 H 1.164631 -0.215986 0.438816 0.044 Uiso 1 1 calc R U . . .
C59 C 1.2689(7) -0.1061(5) 0.3643(4) 0.0402(14) Uani 1 1 d . . . . .
H59 H 1.318272 -0.166956 0.326804 0.048 Uiso 1 1 calc R U . . .
C60 C 1.2913(6) 0.0100(5) 0.3516(4) 0.0381(13) Uani 1 1 d . . . . .
H60 H 1.356859 0.027656 0.306131 0.046 Uiso 1 1 calc R U . . .
C61 C 1.2186(6) 0.1014(5) 0.4047(4) 0.0324(12) Uani 1 1 d . . . . .
C62 C 1.1231(6) 0.0723(5) 0.4702(4) 0.0357(13) Uani 1 1 d . . . . .
H62 H 1.071848 0.133909 0.506515 0.043 Uiso 1 1 calc R U . . .
C63 C 1.2422(7) 0.2297(5) 0.3911(4) 0.0421(14) Uani 1 1 d . . . . .
H63A H 1.159801 0.286474 0.418270 0.051 Uiso 1 1 calc R U . . .
H63B H 1.325552 0.234661 0.420638 0.051 Uiso 1 1 calc R U . . .
C64 C 1.3888(7) 0.2653(6) 0.2517(4) 0.0452(15) Uani 1 1 d . . . . .
H64 H 1.480370 0.240558 0.271305 0.054 Uiso 1 1 calc R U . . .
C65 C 1.3557(8) 0.3047(6) 0.1701(5) 0.0526(18) Uani 1 1 d . . . . .
H65 H 1.422167 0.311345 0.122259 0.063 Uiso 1 1 calc R U . . .
C66 C 1.1611(7) 0.3106(5) 0.2455(5) 0.0457(16) Uani 1 1 d . . . . .
H66 H 1.063541 0.322037 0.263026 0.055 Uiso 1 1 calc R U . . .
Cl1 Cl 0.04472(12) 0.40593(11) 0.60938(8) 0.0300(3) Uani 1 1 d . . . . .
Cl2 Cl 0.74299(19) 0.50995(16) 0.21248(13) 0.0647(5) Uani 1 1 d D . . . .
Cl3 Cl 0.4002(2) 0.51313(15) 0.90490(13) 0.0642(5) Uani 1 1 d . . . . .
N1 N 0.8873(4) 1.0448(4) 0.1726(3) 0.0257(9) Uani 1 1 d . . . . .
N2 N 0.6444(5) 0.7286(4) 0.5054(3) 0.0319(10) Uani 1 1 d . . . . .
N3 N 0.6952(5) 0.6485(4) 0.6360(3) 0.0369(11) Uani 1 1 d . . . . .
N4 N 1.2148(5) 0.5969(4) 0.2410(3) 0.0372(11) Uani 1 1 d . U . . .
N5 N 1.2442(6) 0.5483(4) 0.3785(3) 0.0419(12) Uani 1 1 d . U . . .
N6 N 0.7985(5) 0.6842(4) -0.0844(3) 0.0374(11) Uani 1 1 d . . . . .
N7 N 0.8290(6) 0.6210(4) -0.2139(3) 0.0441(13) Uani 1 1 d D . . . .
H7A H 0.802(7) 0.614(6) -0.265(2) 0.053 Uiso 1 1 d D U . . .
N8 N 0.4295(5) 0.4734(4) 0.4948(3) 0.0383(11) Uani 1 1 d D U . . .
H8C H 0.358(5) 0.507(5) 0.463(3) 0.046 Uiso 1 1 d D U . . .
N9 N 0.5597(4) 0.4044(4) 0.5992(3) 0.0277(9) Uani 1 1 d . U . . .
N10 N 1.0172(4) -0.0430(4) 0.6415(3) 0.0283(10) Uani 1 1 d . . . . .
N11 N 1.0792(7) 0.3028(4) 0.9043(3) 0.0476(14) Uani 1 1 d . U . . .
N12 N 0.9881(16) 0.3786(7) 1.0231(5) 0.121(4) Uani 1 1 d D U . . .
H12 H 0.968(6) 0.409(9) 1.074(3) 0.145 Uiso 1 1 d D U . . .
N13 N 1.2634(5) 0.2684(4) 0.2999(3) 0.0359(11) Uani 1 1 d . . . . .
N14 N 1.2098(6) 0.3339(5) 0.1668(4) 0.0517(15) Uani 1 1 d . . . . .
O1 O 0.0730(5) 0.5251(4) 0.6125(3) 0.0549(12) Uani 1 1 d . . . . .
O2 O -0.0198(4) 0.4000(4) 0.5310(3) 0.0468(11) Uani 1 1 d . . . . .
O3 O -0.0502(4) 0.3839(4) 0.6828(3) 0.0474(11) Uani 1 1 d . . . . .
O4 O 0.1742(4) 0.3167(4) 0.6104(3) 0.0418(10) Uani 1 1 d . . . . .
O9 O 0.2621(6) 0.5590(6) 0.9431(4) 0.0883(18) Uani 1 1 d . . . . .
O10 O 0.4371(7) 0.3865(5) 0.9124(5) 0.098(2) Uani 1 1 d . . . . .
O5A O 0.759(4) 0.3966(14) 0.2550(19) 0.177(14) Uani 0.45(2) 1 d D . P A 1
O6A O 0.6573(13) 0.4946(14) 0.1379(8) 0.065(5) Uani 0.45(2) 1 d D . P A 1
O7A O 0.8541(15) 0.5410(15) 0.1594(11) 0.054(5) Uani 0.45(2) 1 d D . P A 1
O8A O 0.6552(18) 0.6022(16) 0.2525(13) 0.071(5) Uani 0.45(2) 1 d D . P A 1
O6B O 0.632(3) 0.475(3) 0.185(3) 0.39(3) Uani 0.55(2) 1 d D . P A 2
O8B O 0.720(4) 0.6363(18) 0.2256(18) 0.198(16) Uani 0.55(2) 1 d D . P A 2
O7B O 0.8722(18) 0.480(4) 0.1715(14) 0.177(14) Uani 0.55(2) 1 d D . P A 2
O5B O 0.8015(15) 0.462(2) 0.2985(12) 0.157(12) Uani 0.55(2) 1 d D . P A 2
O11A O 0.4420(12) 0.5632(8) 0.8275(6) 0.046(4) Uani 0.511(19) 1 d . . P B 3
O12A O 0.4975(13) 0.5429(15) 0.9696(7) 0.078(6) Uani 0.511(19) 1 d . . P B 3
O11B O 0.328(2) 0.5203(16) 0.8133(11) 0.131(10) Uani 0.489(19) 1 d . . P B 4
O12B O 0.467(2) 0.5950(17) 0.895(3) 0.20(2) Uani 0.489(19) 1 d . . P B 4


_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
C1 N1 1.484(7) . ?
C1 C2 1.505(8) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C2 C7 1.395(7) . ?
C2 C3 1.397(8) . ?
C3 C4 1.395(8) . ?
C3 H3 0.9500 . ?
C4 C5 1.391(8) . ?
C4 H4 0.9500 . ?
C5 C6 1.398(8) . ?
C5 H5 0.9500 . ?
C6 C7 1.391(8) . ?
C6 C8 1.512(7) . ?
C7 H7 0.9500 . ?
C8 N2 1.471(7) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.365(8) . ?
C9 N2 1.378(7) . ?
C9 H9 0.9500 . ?
C10 N3 1.386(8) . ?
C10 H10 0.9500 . ?
C11 N3 1.329(7) . ?
C11 N2 1.348(7) . ?
C11 H11 0.9500 . ?
C12 N1 1.468(7) . ?
C12 C13 1.513(7) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C13 C14 1.394(7) . ?
C13 C18 1.396(7) . ?
C14 C15 1.379(8) . ?
C14 H14 0.9500 . ?
C15 C16 1.374(9) . ?
C15 H15 0.9500 . ?
C16 C17 1.388(8) . ?
C16 H16 0.9500 . ?
C17 C18 1.397(7) . ?
C17 C19 1.515(8) . ?
C18 H18 0.9500 . ?
C19 N4 1.474(7) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
C20 N5 1.324(8) . ?
C20 N4 1.345(7) . ?
C20 H20 0.9500 . ?
C21 C22 1.367(8) . ?
C21 N5 1.373(8) . ?
C21 H21 0.9500 . ?
C22 N4 1.355(8) . ?
C22 H22 0.9500 . ?
C23 N1 1.457(6) . ?
C23 C24 1.527(8) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 C25 1.393(7) . ?
C24 C29 1.394(7) . ?
C25 C26 1.392(9) . ?
C25 H25 0.9500 . ?
C26 C27 1.379(9) . ?
C26 H26 0.9500 . ?
C27 C28 1.392(8) . ?
C27 H27 0.9500 . ?
C28 C29 1.386(8) . ?
C28 C30 1.517(8) . ?
C29 H29 0.9500 . ?
C30 N6 1.467(7) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C31 N7 1.311(8) . ?
C31 N6 1.331(7) . ?
C31 H31 0.9500 . ?
C32 C33 1.357(9) . ?
C32 N6 1.378(8) . ?
C32 H32 0.9500 . ?
C33 N7 1.375(8) . ?
C33 H33 0.9500 . ?
C34 N10 1.465(7) . ?
C34 C35 1.500(7) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C40 1.385(7) . ?
C35 C36 1.410(7) . ?
C36 C37 1.376(7) . ?
C36 H36 0.9500 . ?
C37 C38 1.392(7) . ?
C37 C41 1.520(7) . ?
C38 C39 1.393(8) . ?
C38 H38 0.9500 . ?
C39 C40 1.381(8) . ?
C39 H39 0.9500 . ?
C40 H40 0.9500 . ?
C41 N9 1.480(7) . ?
C41 H41A 0.9900 . ?
C41 H41B 0.9900 . ?
C42 N8 1.307(7) . ?
C42 N9 1.334(6) . ?
C42 H42 0.9500 . ?
C43 C44 1.348(8) . ?
C43 N8 1.378(8) . ?
C43 H43 0.9500 . ?
C44 N9 1.361(7) . ?
C44 H44 0.9500 . ?
C45 N10 1.478(6) . ?
C45 C46 1.517(8) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C46 C47 1.401(8) . ?
C46 C51 1.408(8) . ?
C47 C48 1.392(9) . ?
C47 H47 0.9500 . ?
C48 C49 1.378(9) . ?
C48 H48 0.9500 . ?
C49 C50 1.402(8) . ?
C49 H49 0.9500 . ?
C50 C51 1.386(8) . ?
C50 C52 1.527(8) . ?
C51 H51 0.9500 . ?
C52 N11 1.478(8) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 N12 1.334(15) . ?
C53 N11 1.334(9) . ?
C53 H53 0.9500 . ?
C54 C55 1.342(12) . ?
C54 N12 1.380(16) . ?
C54 H54 0.9500 . ?
C55 N11 1.367(9) . ?
C55 H55 0.9500 . ?
C56 N10 1.476(7) . ?
C56 C57 1.513(8) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C57 C58 1.399(8) . ?
C57 C62 1.402(8) . ?
C58 C59 1.370(9) . ?
C58 H58 0.9500 . ?
C59 C60 1.379(8) . ?
C59 H59 0.9500 . ?
C60 C61 1.393(8) . ?
C60 H60 0.9500 . ?
C61 C62 1.389(8) . ?
C61 C63 1.520(8) . ?
C62 H62 0.9500 . ?
C63 N13 1.463(8) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C65 1.361(10) . ?
C64 N13 1.371(8) . ?
C64 H64 0.9500 . ?
C65 N14 1.397(9) . ?
C65 H65 0.9500 . ?
C66 N14 1.301(9) . ?
C66 N13 1.357(8) . ?
C66 H66 0.9500 . ?
Cl1 O4 1.432(4) . ?
Cl1 O2 1.440(4) . ?
Cl1 O1 1.444(4) . ?
Cl1 O3 1.446(4) . ?
Cl2 O8A 1.342(13) . ?
Cl2 O7B 1.343(16) . ?
Cl2 O6B 1.35(2) . ?
Cl2 O5A 1.385(17) . ?
Cl2 O7A 1.396(13) . ?
Cl2 O8B 1.425(19) . ?
Cl2 O5B 1.524(16) . ?
Cl2 O6A 1.540(10) . ?
Cl3 O12B 1.244(15) . ?
Cl3 O11A 1.361(9) . ?
Cl3 O10 1.397(5) . ?
Cl3 O9 1.422(6) . ?
Cl3 O12A 1.556(9) . ?
Cl3 O11B 1.64(2) . ?
N7 H7A 0.87(3) . ?
N8 H8C 0.89(3) . ?
N12 H12 0.88(2) . ?

loop_
_geom_angle_atom_site_label_1
_geom_angle_atom_site_label_2
_geom_angle_atom_site_label_3
_geom_angle
_geom_angle_site_symmetry_1
_geom_angle_site_symmetry_3
_geom_angle_publ_flag
N1 C1 C2 112.9(4) . . ?
N1 C1 H1A 109.0 . . ?
C2 C1 H1A 109.0 . . ?
N1 C1 H1B 109.0 . . ?
C2 C1 H1B 109.0 . . ?
H1A C1 H1B 107.8 . . ?
C7 C2 C3 119.1(5) . . ?
C7 C2 C1 121.1(5) . . ?
C3 C2 C1 119.7(5) . . ?
C4 C3 C2 119.4(5) . . ?
C4 C3 H3 120.3 . . ?
C2 C3 H3 120.3 . . ?
C5 C4 C3 121.0(5) . . ?
C5 C4 H4 119.5 . . ?
C3 C4 H4 119.5 . . ?
C4 C5 C6 120.0(5) . . ?
C4 C5 H5 120.0 . . ?
C6 C5 H5 120.0 . . ?
C7 C6 C5 118.7(5) . . ?
C7 C6 C8 120.0(5) . . ?
C5 C6 C8 121.3(5) . . ?
C6 C7 C2 121.7(5) . . ?
C6 C7 H7 119.1 . . ?
C2 C7 H7 119.1 . . ?
N2 C8 C6 112.9(4) . . ?
N2 C8 H8A 109.0 . . ?
C6 C8 H8A 109.0 . . ?
N2 C8 H8B 109.0 . . ?
C6 C8 H8B 109.0 . . ?
H8A C8 H8B 107.8 . . ?
C10 C9 N2 106.2(5) . . ?
C10 C9 H9 126.9 . . ?
N2 C9 H9 126.9 . . ?
C9 C10 N3 109.8(5) . . ?
C9 C10 H10 125.1 . . ?
N3 C10 H10 125.1 . . ?
N3 C11 N2 112.0(5) . . ?
N3 C11 H11 124.0 . . ?
N2 C11 H11 124.0 . . ?
N1 C12 C13 112.1(4) . . ?
N1 C12 H12A 109.2 . . ?
C13 C12 H12A 109.2 . . ?
N1 C12 H12B 109.2 . . ?
C13 C12 H12B 109.2 . . ?
H12A C12 H12B 107.9 . . ?
C14 C13 C18 119.4(5) . . ?
C14 C13 C12 121.4(5) . . ?
C18 C13 C12 119.2(5) . . ?
C15 C14 C13 119.5(5) . . ?
C15 C14 H14 120.3 . . ?
C13 C14 H14 120.3 . . ?
C16 C15 C14 121.1(5) . . ?
C16 C15 H15 119.5 . . ?
C14 C15 H15 119.5 . . ?
C15 C16 C17 120.7(5) . . ?
C15 C16 H16 119.7 . . ?
C17 C16 H16 119.7 . . ?
C16 C17 C18 118.6(5) . . ?
C16 C17 C19 121.8(5) . . ?
C18 C17 C19 119.5(5) . . ?
C13 C18 C17 120.8(5) . . ?
C13 C18 H18 119.6 . . ?
C17 C18 H18 119.6 . . ?
N4 C19 C17 110.4(5) . . ?
N4 C19 H19A 109.6 . . ?
C17 C19 H19A 109.6 . . ?
N4 C19 H19B 109.6 . . ?
C17 C19 H19B 109.6 . . ?
H19A C19 H19B 108.1 . . ?
N5 C20 N4 111.1(6) . . ?
N5 C20 H20 124.5 . . ?
N4 C20 H20 124.5 . . ?
C22 C21 N5 108.6(6) . . ?
C22 C21 H21 125.7 . . ?
N5 C21 H21 125.7 . . ?
N4 C22 C21 107.0(6) . . ?
N4 C22 H22 126.5 . . ?
C21 C22 H22 126.5 . . ?
N1 C23 C24 110.5(4) . . ?
N1 C23 H23A 109.6 . . ?
C24 C23 H23A 109.6 . . ?
N1 C23 H23B 109.6 . . ?
C24 C23 H23B 109.6 . . ?
H23A C23 H23B 108.1 . . ?
C25 C24 C29 118.5(5) . . ?
C25 C24 C23 120.8(5) . . ?
C29 C24 C23 120.6(5) . . ?
C26 C25 C24 120.1(6) . . ?
C26 C25 H25 120.0 . . ?
C24 C25 H25 120.0 . . ?
C27 C26 C25 120.4(5) . . ?
C27 C26 H26 119.8 . . ?
C25 C26 H26 119.8 . . ?
C26 C27 C28 120.5(6) . . ?
C26 C27 H27 119.8 . . ?
C28 C27 H27 119.8 . . ?
C29 C28 C27 118.7(5) . . ?
C29 C28 C30 120.0(5) . . ?
C27 C28 C30 121.3(5) . . ?
C28 C29 C24 121.8(5) . . ?
C28 C29 H29 119.1 . . ?
C24 C29 H29 119.1 . . ?
N6 C30 C28 112.6(5) . . ?
N6 C30 H30A 109.1 . . ?
C28 C30 H30A 109.1 . . ?
N6 C30 H30B 109.1 . . ?
C28 C30 H30B 109.1 . . ?
H30A C30 H30B 107.8 . . ?
N7 C31 N6 109.6(6) . . ?
N7 C31 H31 125.2 . . ?
N6 C31 H31 125.2 . . ?
C33 C32 N6 107.0(6) . . ?
C33 C32 H32 126.5 . . ?
N6 C32 H32 126.5 . . ?
C32 C33 N7 106.8(6) . . ?
C32 C33 H33 126.6 . . ?
N7 C33 H33 126.6 . . ?
N10 C34 C35 112.9(4) . . ?
N10 C34 H34A 109.0 . . ?
C35 C34 H34A 109.0 . . ?
N10 C34 H34B 109.0 . . ?
C35 C34 H34B 109.0 . . ?
H34A C34 H34B 107.8 . . ?
C40 C35 C36 119.1(5) . . ?
C40 C35 C34 120.0(5) . . ?
C36 C35 C34 120.8(4) . . ?
C37 C36 C35 120.2(4) . . ?
C37 C36 H36 119.9 . . ?
C35 C36 H36 119.9 . . ?
C36 C37 C38 120.0(5) . . ?
C36 C37 C41 120.4(5) . . ?
C38 C37 C41 119.5(5) . . ?
C37 C38 C39 120.0(5) . . ?
C37 C38 H38 120.0 . . ?
C39 C38 H38 120.0 . . ?
C40 C39 C38 119.9(5) . . ?
C40 C39 H39 120.1 . . ?
C38 C39 H39 120.1 . . ?
C39 C40 C35 120.7(5) . . ?
C39 C40 H40 119.6 . . ?
C35 C40 H40 119.6 . . ?
N9 C41 C37 110.0(4) . . ?
N9 C41 H41A 109.7 . . ?
C37 C41 H41A 109.7 . . ?
N9 C41 H41B 109.7 . . ?
C37 C41 H41B 109.7 . . ?
H41A C41 H41B 108.2 . . ?
N8 C42 N9 109.4(5) . . ?
N8 C42 H42 125.3 . . ?
N9 C42 H42 125.3 . . ?
C44 C43 N8 107.0(5) . . ?
C44 C43 H43 126.5 . . ?
N8 C43 H43 126.5 . . ?
C43 C44 N9 107.3(5) . . ?
C43 C44 H44 126.4 . . ?
N9 C44 H44 126.4 . . ?
N10 C45 C46 110.7(4) . . ?
N10 C45 H45A 109.5 . . ?
C46 C45 H45A 109.5 . . ?
N10 C45 H45B 109.5 . . ?
C46 C45 H45B 109.5 . . ?
H45A C45 H45B 108.1 . . ?
C47 C46 C51 118.6(5) . . ?
C47 C46 C45 121.4(5) . . ?
C51 C46 C45 120.0(5) . . ?
C48 C47 C46 119.3(6) . . ?
C48 C47 H47 120.3 . . ?
C46 C47 H47 120.3 . . ?
C49 C48 C47 121.6(5) . . ?
C49 C48 H48 119.2 . . ?
C47 C48 H48 119.2 . . ?
C48 C49 C50 119.9(6) . . ?
C48 C49 H49 120.0 . . ?
C50 C49 H49 120.0 . . ?
C51 C50 C49 118.8(5) . . ?
C51 C50 C52 120.3(5) . . ?
C49 C50 C52 120.8(5) . . ?
C50 C51 C46 121.7(5) . . ?
C50 C51 H51 119.1 . . ?
C46 C51 H51 119.1 . . ?
N11 C52 C50 111.9(5) . . ?
N11 C52 H52A 109.2 . . ?
C50 C52 H52A 109.2 . . ?
N11 C52 H52B 109.2 . . ?
C50 C52 H52B 109.2 . . ?
H52A C52 H52B 107.9 . . ?
N12 C53 N11 105.6(10) . . ?
N12 C53 H53 127.2 . . ?
N11 C53 H53 127.2 . . ?
C55 C54 N12 105.6(10) . . ?
C55 C54 H54 127.2 . . ?
N12 C54 H54 127.2 . . ?
C54 C55 N11 107.4(10) . . ?
C54 C55 H55 126.3 . . ?
N11 C55 H55 126.3 . . ?
N10 C56 C57 113.7(4) . . ?
N10 C56 H56A 108.8 . . ?
C57 C56 H56A 108.8 . . ?
N10 C56 H56B 108.8 . . ?
C57 C56 H56B 108.8 . . ?
H56A C56 H56B 107.7 . . ?
C58 C57 C62 118.2(5) . . ?
C58 C57 C56 119.8(5) . . ?
C62 C57 C56 122.0(5) . . ?
C59 C58 C57 120.1(5) . . ?
C59 C58 H58 119.9 . . ?
C57 C58 H58 119.9 . . ?
C58 C59 C60 121.2(5) . . ?
C58 C59 H59 119.4 . . ?
C60 C59 H59 119.4 . . ?
C59 C60 C61 120.6(6) . . ?
C59 C60 H60 119.7 . . ?
C61 C60 H60 119.7 . . ?
C62 C61 C60 118.1(5) . . ?
C62 C61 C63 120.9(5) . . ?
C60 C61 C63 121.1(5) . . ?
C61 C62 C57 121.9(5) . . ?
C61 C62 H62 119.1 . . ?
C57 C62 H62 119.1 . . ?
N13 C63 C61 113.4(5) . . ?
N13 C63 H63A 108.9 . . ?
C61 C63 H63A 108.9 . . ?
N13 C63 H63B 108.9 . . ?
C61 C63 H63B 108.9 . . ?
H63A C63 H63B 107.7 . . ?
C65 C64 N13 106.1(6) . . ?
C65 C64 H64 126.9 . . ?
N13 C64 H64 126.9 . . ?
C64 C65 N14 110.1(6) . . ?
C64 C65 H65 125.0 . . ?
N14 C65 H65 125.0 . . ?
N14 C66 N13 113.4(6) . . ?
N14 C66 H66 123.3 . . ?
N13 C66 H66 123.3 . . ?
O4 Cl1 O2 109.5(3) . . ?
O4 Cl1 O1 109.3(3) . . ?
O2 Cl1 O1 109.1(3) . . ?
O4 Cl1 O3 110.1(3) . . ?
O2 Cl1 O3 109.1(3) . . ?
O1 Cl1 O3 109.7(3) . . ?
O7B Cl2 O6B 121(2) . . ?
O8A Cl2 O5A 116.5(15) . . ?
O8A Cl2 O7A 115.4(11) . . ?
O5A Cl2 O7A 120.6(17) . . ?
O7B Cl2 O8B 105.4(18) . . ?
O6B Cl2 O8B 115(2) . . ?
O7B Cl2 O5B 90.6(12) . . ?
O6B Cl2 O5B 122(2) . . ?
O8B Cl2 O5B 98.3(14) . . ?
O8A Cl2 O6A 101.1(11) . . ?
O5A Cl2 O6A 101.0(17) . . ?
O7A Cl2 O6A 95.4(9) . . ?
O12B Cl3 O10 134.8(10) . . ?
O11A Cl3 O10 114.9(5) . . ?
O12B Cl3 O9 110.2(13) . . ?
O11A Cl3 O9 119.1(5) . . ?
O10 Cl3 O9 111.6(4) . . ?
O11A Cl3 O12A 104.7(7) . . ?
O10 Cl3 O12A 99.6(7) . . ?
O9 Cl3 O12A 103.9(6) . . ?
O12B Cl3 O11B 103.6(18) . . ?
O10 Cl3 O11B 95.3(7) . . ?
O9 Cl3 O11B 86.6(6) . . ?
C23 N1 C12 111.3(4) . . ?
C23 N1 C1 110.9(4) . . ?
C12 N1 C1 109.7(4) . . ?
C11 N2 C9 107.0(5) . . ?
C11 N2 C8 126.4(5) . . ?
C9 N2 C8 126.6(5) . . ?
C11 N3 C10 104.9(5) . . ?
C20 N4 C22 107.3(5) . . ?
C20 N4 C19 124.9(6) . . ?
C22 N4 C19 127.6(5) . . ?
C20 N5 C21 106.0(5) . . ?
C31 N6 C32 107.8(5) . . ?
C31 N6 C30 124.9(5) . . ?
C32 N6 C30 127.3(5) . . ?
C31 N7 C33 108.8(5) . . ?
C31 N7 H7A 120(5) . . ?
C33 N7 H7A 130(5) . . ?
C42 N8 C43 108.2(5) . . ?
C42 N8 H8C 130(4) . . ?
C43 N8 H8C 122(4) . . ?
C42 N9 C44 108.1(5) . . ?
C42 N9 C41 126.0(5) . . ?
C44 N9 C41 125.6(5) . . ?
C34 N10 C56 109.5(4) . . ?
C34 N10 C45 110.0(4) . . ?
C56 N10 C45 110.8(4) . . ?
C53 N11 C55 110.4(8) . . ?
C53 N11 C52 124.1(8) . . ?
C55 N11 C52 125.5(6) . . ?
C53 N12 C54 110.9(8) . . ?
C53 N12 H12 132(4) . . ?
C54 N12 H12 118(4) . . ?
C66 N13 C64 106.3(5) . . ?
C66 N13 C63 126.2(5) . . ?
C64 N13 C63 127.5(5) . . ?
C66 N14 C65 104.1(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
N1 C1 C2 C7 51.7(7) . . . . ?
N1 C1 C2 C3 -130.2(5) . . . . ?
C7 C2 C3 C4 -1.2(8) . . . . ?
C1 C2 C3 C4 -179.4(5) . . . . ?
C2 C3 C4 C5 0.2(8) . . . . ?
C3 C4 C5 C6 0.7(8) . . . . ?
C4 C5 C6 C7 -0.5(8) . . . . ?
C4 C5 C6 C8 -178.8(5) . . . . ?
C5 C6 C7 C2 -0.6(8) . . . . ?
C8 C6 C7 C2 177.8(5) . . . . ?
C3 C2 C7 C6 1.5(8) . . . . ?
C1 C2 C7 C6 179.6(5) . . . . ?
C7 C6 C8 N2 142.3(5) . . . . ?
C5 C6 C8 N2 -39.4(7) . . . . ?
N2 C9 C10 N3 0.3(6) . . . . ?
N1 C12 C13 C14 -131.6(5) . . . . ?
N1 C12 C13 C18 51.1(7) . . . . ?
C18 C13 C14 C15 0.5(8) . . . . ?
C12 C13 C14 C15 -176.8(5) . . . . ?
C13 C14 C15 C16 -0.9(8) . . . . ?
C14 C15 C16 C17 0.2(8) . . . . ?
C15 C16 C17 C18 0.9(8) . . . . ?
C15 C16 C17 C19 -175.0(5) . . . . ?
C14 C13 C18 C17 0.6(8) . . . . ?
C12 C13 C18 C17 178.0(5) . . . . ?
C16 C17 C18 C13 -1.3(8) . . . . ?
C19 C17 C18 C13 174.7(5) . . . . ?
C16 C17 C19 N4 92.5(7) . . . . ?
C18 C17 C19 N4 -83.4(7) . . . . ?
N5 C21 C22 N4 0.1(6) . . . . ?
N1 C23 C24 C25 -139.7(5) . . . . ?
N1 C23 C24 C29 43.1(7) . . . . ?
C29 C24 C25 C26 -0.1(8) . . . . ?
C23 C24 C25 C26 -177.4(5) . . . . ?
C24 C25 C26 C27 0.0(9) . . . . ?
C25 C26 C27 C28 0.3(10) . . . . ?
C26 C27 C28 C29 -0.6(9) . . . . ?
C26 C27 C28 C30 176.8(6) . . . . ?
C27 C28 C29 C24 0.6(8) . . . . ?
C30 C28 C29 C24 -176.9(5) . . . . ?
C25 C24 C29 C28 -0.2(8) . . . . ?
C23 C24 C29 C28 177.1(5) . . . . ?
C29 C28 C30 N6 -131.0(6) . . . . ?
C27 C28 C30 N6 51.5(8) . . . . ?
N6 C32 C33 N7 -0.2(6) . . . . ?
N10 C34 C35 C40 131.1(5) . . . . ?
N10 C34 C35 C36 -52.5(7) . . . . ?
C40 C35 C36 C37 0.6(8) . . . . ?
C34 C35 C36 C37 -175.8(5) . . . . ?
C35 C36 C37 C38 0.4(8) . . . . ?
C35 C36 C37 C41 -179.1(5) . . . . ?
C36 C37 C38 C39 -1.3(8) . . . . ?
C41 C37 C38 C39 178.2(5) . . . . ?
C37 C38 C39 C40 1.3(8) . . . . ?
C38 C39 C40 C35 -0.3(9) . . . . ?
C36 C35 C40 C39 -0.6(8) . . . . ?
C34 C35 C40 C39 175.9(5) . . . . ?
C36 C37 C41 N9 111.4(5) . . . . ?
C38 C37 C41 N9 -68.0(6) . . . . ?
N8 C43 C44 N9 0.3(6) . . . . ?
N10 C45 C46 C47 132.9(5) . . . . ?
N10 C45 C46 C51 -47.9(7) . . . . ?
C51 C46 C47 C48 -2.6(8) . . . . ?
C45 C46 C47 C48 176.6(5) . . . . ?
C46 C47 C48 C49 0.8(10) . . . . ?
C47 C48 C49 C50 1.3(10) . . . . ?
C48 C49 C50 C51 -1.5(9) . . . . ?
C48 C49 C50 C52 -177.4(6) . . . . ?
C49 C50 C51 C46 -0.5(8) . . . . ?
C52 C50 C51 C46 175.5(5) . . . . ?
C47 C46 C51 C50 2.5(8) . . . . ?
C45 C46 C51 C50 -176.7(5) . . . . ?
C51 C50 C52 N11 116.8(6) . . . . ?
C49 C50 C52 N11 -67.3(7) . . . . ?
N12 C54 C55 N11 -1.3(9) . . . . ?
N10 C56 C57 C58 126.8(5) . . . . ?
N10 C56 C57 C62 -53.9(7) . . . . ?
C62 C57 C58 C59 -1.2(8) . . . . ?
C56 C57 C58 C59 178.1(5) . . . . ?
C57 C58 C59 C60 1.8(9) . . . . ?
C58 C59 C60 C61 -1.0(9) . . . . ?
C59 C60 C61 C62 -0.2(8) . . . . ?
C59 C60 C61 C63 -179.8(5) . . . . ?
C60 C61 C62 C57 0.8(8) . . . . ?
C63 C61 C62 C57 -179.6(5) . . . . ?
C58 C57 C62 C61 -0.1(8) . . . . ?
C56 C57 C62 C61 -179.4(5) . . . . ?
C62 C61 C63 N13 -142.1(5) . . . . ?
C60 C61 C63 N13 37.4(8) . . . . ?
N13 C64 C65 N14 0.6(7) . . . . ?
C24 C23 N1 C12 69.7(6) . . . . ?
C24 C23 N1 C1 -167.9(4) . . . . ?
C13 C12 N1 C23 -162.7(4) . . . . ?
C13 C12 N1 C1 74.2(5) . . . . ?
C2 C1 N1 C23 64.0(6) . . . . ?
C2 C1 N1 C12 -172.6(4) . . . . ?
N3 C11 N2 C9 -0.2(6) . . . . ?
N3 C11 N2 C8 178.8(5) . . . . ?
C10 C9 N2 C11 0.0(6) . . . . ?
C10 C9 N2 C8 -179.0(5) . . . . ?
C6 C8 N2 C11 -84.2(7) . . . . ?
C6 C8 N2 C9 94.6(6) . . . . ?
N2 C11 N3 C10 0.4(6) . . . . ?
C9 C10 N3 C11 -0.4(6) . . . . ?
N5 C20 N4 C22 0.7(6) . . . . ?
N5 C20 N4 C19 176.8(5) . . . . ?
C21 C22 N4 C20 -0.5(6) . . . . ?
C21 C22 N4 C19 -176.4(5) . . . . ?
C17 C19 N4 C20 -85.5(7) . . . . ?
C17 C19 N4 C22 89.7(7) . . . . ?
N4 C20 N5 C21 -0.7(6) . . . . ?
C22 C21 N5 C20 0.3(6) . . . . ?
N7 C31 N6 C32 0.0(7) . . . . ?
N7 C31 N6 C30 177.6(5) . . . . ?
C33 C32 N6 C31 0.1(6) . . . . ?
C33 C32 N6 C30 -177.3(5) . . . . ?
C28 C30 N6 C31 -93.8(7) . . . . ?
C28 C30 N6 C32 83.2(7) . . . . ?
N6 C31 N7 C33 -0.2(7) . . . . ?
C32 C33 N7 C31 0.2(7) . . . . ?
N9 C42 N8 C43 0.3(6) . . . . ?
C44 C43 N8 C42 -0.4(6) . . . . ?
N8 C42 N9 C44 -0.1(6) . . . . ?
N8 C42 N9 C41 -174.0(4) . . . . ?
C43 C44 N9 C42 -0.1(6) . . . . ?
C43 C44 N9 C41 173.8(5) . . . . ?
C37 C41 N9 C42 90.4(6) . . . . ?
C37 C41 N9 C44 -82.5(6) . . . . ?
C35 C34 N10 C56 -71.9(6) . . . . ?
C35 C34 N10 C45 166.2(4) . . . . ?
C57 C56 N10 C34 177.1(4) . . . . ?
C57 C56 N10 C45 -61.4(6) . . . . ?
C46 C45 N10 C34 -67.0(6) . . . . ?
C46 C45 N10 C56 171.8(4) . . . . ?
N12 C53 N11 C55 0.5(8) . . . . ?
N12 C53 N11 C52 179.7(6) . . . . ?
C54 C55 N11 C53 0.5(8) . . . . ?
C54 C55 N11 C52 -178.7(6) . . . . ?
C50 C52 N11 C53 105.4(7) . . . . ?
C50 C52 N11 C55 -75.4(7) . . . . ?
N11 C53 N12 C54 -1.3(9) . . . . ?
C55 C54 N12 C53 1.6(10) . . . . ?
N14 C66 N13 C64 0.4(7) . . . . ?
N14 C66 N13 C63 -177.4(5) . . . . ?
C65 C64 N13 C66 -0.6(7) . . . . ?
C65 C64 N13 C63 177.1(5) . . . . ?
C61 C63 N13 C66 80.9(7) . . . . ?
C61 C63 N13 C64 -96.5(7) . . . . ?
N13 C66 N14 C65 0.0(7) . . . . ?
C64 C65 N14 C66 -0.4(7) . . . . ?

loop_
_geom_hbond_atom_site_label_D
_geom_hbond_atom_site_label_H
_geom_hbond_atom_site_label_A
_geom_hbond_distance_DH
_geom_hbond_distance_HA
_geom_hbond_distance_DA
_geom_hbond_angle_DHA
_geom_hbond_site_symmetry_A
_geom_hbond_publ_flag
N7 H7A N3 0.87(3) 1.92(3) 2.753(7) 159(6) 1_554 yes
N8 H8C N5 0.89(3) 1.78(3) 2.647(7) 165(6) 1_455 yes
N12 H12 O7A^a 0.88(2) 2.11(5) 2.92(2) 153(8) 1_556 yes
N12 H12 O7B^b 0.88(2) 1.83(4) 2.687(19) 163(6) 1_556 yes

_refine_diff_density_max         0.375
_refine_diff_density_min         -0.662
_refine_diff_density_rms         0.052

####################################################################### 
# 
# 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_complex1
_database_code_depnum_ccdc_archive 'CCDC 1811704'
_audit_update_record             
;
2018-02-12 deposited with the CCDC.
2018-03-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C66 H66 Cd Cl2 N14 O8'
_chemical_formula_weight         1366.62

loop_
_atom_type_symbol
_atom_type_description
_atom_type_scat_dispersion_real
_atom_type_scat_dispersion_imag
_atom_type_scat_source
C C 0.0033 0.0016 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
H H 0.0000 0.0000 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
N N 0.0061 0.0033 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
O O 0.0106 0.0060 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   12.1835(13)
_cell_length_b                   12.1835(13)
_cell_length_c                   38.086(5)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     4896.0(12)
_cell_formula_units_Z            3
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    9458
_cell_measurement_theta_min      2.88
_cell_measurement_theta_max      24.82

_exptl_crystal_description       Block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.391
_exptl_crystal_F_000             2118
_exptl_transmission_factor_min   0.6978
_exptl_transmission_factor_max   0.7453
_exptl_crystal_size_max          0.250
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.200
_exptl_absorpt_coefficient_mu    0.482
_shelx_estimated_absorpt_T_min   0.889
_shelx_estimated_absorpt_T_max   0.910
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  ?
_exptl_absorpt_correction_T_max  ?
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            29258
_diffrn_reflns_av_unetI/netI     0.0161
_diffrn_reflns_av_R_equivalents  0.0452
_diffrn_reflns_limit_h_min       -15
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -15
_diffrn_reflns_limit_k_max       13
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_limit_l_max       46
_diffrn_reflns_theta_min         2.207
_diffrn_reflns_theta_max         25.991
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             2132
_reflns_number_gt                1957
_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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_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)+(0.1859P)²+28.5745P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2132
_refine_ls_number_parameters     138
_refine_ls_number_restraints     8
_refine_ls_R_factor_all          0.1003
_refine_ls_R_factor_gt           0.0934
_refine_ls_wR_factor_ref         0.2781
_refine_ls_wR_factor_gt          0.2668
_refine_ls_goodness_of_fit_ref   1.107
_refine_ls_restrained_S_all      1.124
_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
N2 N 0.3452(6) 0.3108(7) 0.05167(18) 0.094(2) Uani 1 1 d D U . . .
C10 C 0.2501(7) 0.2591(7) 0.03168(18) 0.081(2) Uani 1 1 d D . . . .
H10 H 0.239652 0.308168 0.014002 0.097 Uiso 1 1 calc R U . . .
C9 C 0.3304(11) 0.2070(10) 0.0730(3) 0.141(6) Uani 1 1 d D U . . .
H9 H 0.385898 0.208992 0.090843 0.169 Uiso 1 1 calc R U . . .
C7 C 0.5674(7) 0.4532(7) 0.10742(17) 0.0638(16) Uani 1 1 d . . . . .
H7 H 0.579142 0.386426 0.098959 0.077 Uiso 1 1 calc R U . . .
N3 N 0.1697(6) 0.1449(6) 0.03473(15) 0.0767(18) Uani 1 1 d D . . . .
C8 C 0.4568(6) 0.4402(6) 0.05073(16) 0.0596(15) Uani 1 1 d . . . . .
H8A H 0.434526 0.496035 0.037371 0.072 Uiso 1 1 calc R U . . .
H8B H 0.526361 0.437593 0.038025 0.072 Uiso 1 1 calc R U . . .
C6 C 0.5033(5) 0.4963(6) 0.08637(18) 0.0593(15) Uani 1 1 d . . . . .
C3 C 0.5959(9) 0.6026(7) 0.1511(2) 0.083(2) Uani 1 1 d . . . . .
H3 H 0.631158 0.643309 0.172861 0.100 Uiso 1 1 calc R U . . .
C2 C 0.6145(7) 0.5037(7) 0.14008(17) 0.0666(18) Uani 1 1 d . . . . .
N1 N 0.666667 0.333333 0.1520(3) 0.082(3) Uani 1 3 d S T P . .
C1 C 0.6883(11) 0.4586(10) 0.1626(2) 0.101(3) Uani 1 1 d . . . . .
H1A H 0.779934 0.520930 0.160787 0.122 Uiso 1 1 calc R U . . .
H1B H 0.663037 0.454981 0.187432 0.122 Uiso 1 1 calc R U . . .
C11 C 0.2200(10) 0.1052(9) 0.0621(3) 0.110(4) Uani 1 1 d D . . . .
H11 H 0.183006 0.021776 0.071407 0.132 Uiso 1 1 calc R U . . .
C5 C 0.4847(11) 0.5891(10) 0.0991(3) 0.100(3) Uani 1 1 d . . . . .
H5 H 0.440221 0.619286 0.085333 0.120 Uiso 1 1 calc R U . . .
C4 C 0.5300(14) 0.6411(10) 0.1320(3) 0.114(4) Uani 1 1 d . . . . .
H4 H 0.513823 0.704542 0.140914 0.136 Uiso 1 1 calc R U . . .
Cd1 Cd 0.000000 0.000000 0.000000 0.0467(4) Uani 1 6 d S T P . .
Cl1 Cl 0.666667 0.333333 0.99831(7) 0.0585(7) Uani 1 3 d S T P . .
O1 O 0.5405(7) 0.2787(7) 0.9877(2) 0.116(3) Uani 1 1 d . . . . .
O2 O 0.666667 0.333333 1.0361(3) 0.115(4) Uani 1 3 d S T P . .


_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
N2 C10 1.261(9) . ?
N2 C9 1.437(12) . ?
N2 C8 1.481(8) . ?
C10 N3 1.243(9) . ?
C10 H10 0.9500 . ?
C9 C11 1.361(12) . ?
C9 H9 0.9500 . ?
C7 C2 1.379(9) . ?
C7 C6 1.392(10) . ?
C7 H7 0.9500 . ?
N3 C11 1.413(10) . ?
N3 Cd1 2.343(5) . ?
C8 C6 1.498(9) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C6 C5 1.349(10) . ?
C3 C4 1.332(15) . ?
C3 C2 1.397(11) . ?
C3 H3 0.9500 . ?
C2 C1 1.529(13) . ?
N1 C1 1.469(10) 3_665 ?
N1 C1 1.469(10) 2_655 ?
N1 C1 1.469(10) . ?
C1 H1A 0.9900 . ?
C1 H1B 0.9900 . ?
C11 H11 0.9500 . ?
C5 C4 1.389(14) . ?
C5 H5 0.9500 . ?
C4 H4 0.9500 . ?
Cl1 O1 1.395(6) 2_655 ?
Cl1 O1 1.395(7) 3_665 ?
Cl1 O1 1.395(6) . ?
Cl1 O2 1.441(12) . ?

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
C10 N2 C9 102.9(7) . . ?
C10 N2 C8 130.0(8) . . ?
C9 N2 C8 126.5(7) . . ?
N3 C10 N2 121.0(8) . . ?
N3 C10 H10 119.5 . . ?
N2 C10 H10 119.5 . . ?
C11 C9 N2 105.2(8) . . ?
C11 C9 H9 127.4 . . ?
N2 C9 H9 127.4 . . ?
C2 C7 C6 122.5(7) . . ?
C2 C7 H7 118.7 . . ?
C6 C7 H7 118.7 . . ?
C10 N3 C11 102.6(7) . . ?
C10 N3 Cd1 134.0(5) . . ?
C11 N3 Cd1 122.0(5) . . ?
N2 C8 C6 113.6(5) . . ?
N2 C8 H8A 108.8 . . ?
C6 C8 H8A 108.8 . . ?
N2 C8 H8B 108.8 . . ?
C6 C8 H8B 108.8 . . ?
H8A C8 H8B 107.7 . . ?
C5 C6 C7 118.0(7) . . ?
C5 C6 C8 121.6(7) . . ?
C7 C6 C8 120.3(6) . . ?
C4 C3 C2 121.7(7) . . ?
C4 C3 H3 119.1 . . ?
C2 C3 H3 119.1 . . ?
C7 C2 C3 116.5(8) . . ?
C7 C2 C1 122.2(7) . . ?
C3 C2 C1 121.3(7) . . ?
C1 N1 C1 112.8(4) 3_665 2_655 ?
C1 N1 C1 112.8(4) 3_665 . ?
C1 N1 C1 112.8(4) 2_655 . ?
N1 C1 C2 112.8(6) . . ?
N1 C1 H1A 109.0 . . ?
C2 C1 H1A 109.0 . . ?
N1 C1 H1B 109.0 . . ?
C2 C1 H1B 109.0 . . ?
H1A C1 H1B 107.8 . . ?
C9 C11 N3 108.2(9) . . ?
C9 C11 H11 125.9 . . ?
N3 C11 H11 125.9 . . ?
C6 C5 C4 120.8(9) . . ?
C6 C5 H5 119.6 . . ?
C4 C5 H5 119.6 . . ?
C3 C4 C5 120.3(8) . . ?
C3 C4 H4 119.8 . . ?
C5 C4 H4 119.8 . . ?
N3 Cd1 N3 180.0(4) 11 2 ?
N3 Cd1 N3 91.3(2) 11 10 ?
N3 Cd1 N3 88.7(2) 2 10 ?
N3 Cd1 N3 91.3(2) 11 12 ?
N3 Cd1 N3 88.7(2) 2 12 ?
N3 Cd1 N3 91.3(2) 10 12 ?
N3 Cd1 N3 88.7(2) 11 3 ?
N3 Cd1 N3 91.3(2) 2 3 ?
N3 Cd1 N3 88.7(2) 10 3 ?
N3 Cd1 N3 180.0(3) 12 3 ?
N3 Cd1 N3 88.7(2) 11 . ?
N3 Cd1 N3 91.3(2) 2 . ?
N3 Cd1 N3 180.0 10 . ?
N3 Cd1 N3 88.7(2) 12 . ?
N3 Cd1 N3 91.3(2) 3 . ?
O1 Cl1 O1 111.9(4) 2_655 3_665 ?
O1 Cl1 O1 111.9(4) 2_655 . ?
O1 Cl1 O1 111.9(4) 3_665 . ?
O1 Cl1 O2 106.9(4) 2_655 . ?
O1 Cl1 O2 106.9(4) 3_665 . ?
O1 Cl1 O2 106.9(4) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
C9 N2 C10 N3 2.7(5) . . . . ?
C8 N2 C10 N3 173.9(9) . . . . ?
C10 N2 C9 C11 -1.9(9) . . . . ?
C8 N2 C9 C11 -173.5(9) . . . . ?
N2 C10 N3 C11 -2.2(5) . . . . ?
N2 C10 N3 Cd1 -168.3(6) . . . . ?
C10 N2 C8 C6 143.1(7) . . . . ?
C9 N2 C8 C6 -47.6(11) . . . . ?
C2 C7 C6 C5 -1.5(11) . . . . ?
C2 C7 C6 C8 178.5(6) . . . . ?
N2 C8 C6 C5 -106.7(9) . . . . ?
N2 C8 C6 C7 73.2(9) . . . . ?
C6 C7 C2 C3 -0.7(10) . . . . ?
C6 C7 C2 C1 -178.1(7) . . . . ?
C4 C3 C2 C7 3.6(13) . . . . ?
C4 C3 C2 C1 -178.9(10) . . . . ?
C1 N1 C1 C2 156.7(8) 3_665 . . . ?
C1 N1 C1 C2 -74.1(13) 2_655 . . . ?
C7 C2 C1 N1 -19.4(12) . . . . ?
C3 C2 C1 N1 163.3(7) . . . . ?
N2 C9 C11 N3 0.8(11) . . . . ?
C10 N3 C11 C9 0.6(9) . . . . ?
Cd1 N3 C11 C9 168.9(7) . . . . ?
C7 C6 C5 C4 0.9(15) . . . . ?
C8 C6 C5 C4 -179.2(10) . . . . ?
C2 C3 C4 C5 -4.4(18) . . . . ?
C6 C5 C4 C3 2(2) . . . . ?

_refine_diff_density_max         2.127
_refine_diff_density_min         -1.076
_refine_diff_density_rms         0.146

####################################################################### 
# 
# 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_complex4
_database_code_depnum_ccdc_archive 'CCDC 1811707'
_audit_update_record             
;
2018-03-03 deposited with the CCDC.
2018-03-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C66 H66 Cd Cl2 N14'
_chemical_formula_weight         1238.62

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_space_group_crystal_system      trigonal
_space_group_IT_number           148
_space_group_name_H-M_alt        'R -3 :H'
_space_group_name_Hall           '-R 3'

_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'
'-y, x-y, z'
'-x+y, -x, z'
'x+2/3, y+1/3, z+1/3'
'-y+2/3, x-y+1/3, z+1/3'
'-x+y+2/3, -x+1/3, z+1/3'
'x+1/3, y+2/3, z+2/3'
'-y+1/3, x-y+2/3, z+2/3'
'-x+y+1/3, -x+2/3, z+2/3'
'-x, -y, -z'
'y, -x+y, -z'
'x-y, x, -z'
'-x+2/3, -y+1/3, -z+1/3'
'y+2/3, -x+y+1/3, -z+1/3'
'x-y+2/3, x+1/3, -z+1/3'
'-x+1/3, -y+2/3, -z+2/3'
'y+1/3, -x+y+2/3, -z+2/3'
'x-y+1/3, x+2/3, -z+2/3'

_cell_length_a                   13.094(3)
_cell_length_b                   13.094(3)
_cell_length_c                   37.435(10)
_cell_angle_alpha                90
_cell_angle_beta                 90
_cell_angle_gamma                120
_cell_volume                     5559(3)
_cell_formula_units_Z            3
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3111
_cell_measurement_theta_min      2.82
_cell_measurement_theta_max      24.10

_exptl_crystal_description       Block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.110
_exptl_crystal_F_000             1926
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.300
_exptl_crystal_size_mid          0.250
_exptl_crystal_size_min          0.250
_exptl_absorpt_coefficient_mu    0.411
_shelx_estimated_absorpt_T_min   0.887
_shelx_estimated_absorpt_T_max   0.904
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6670
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            10167
_diffrn_reflns_av_unetI/netI     0.0549
_diffrn_reflns_av_R_equivalents  0.0674
_diffrn_reflns_limit_h_min       -16
_diffrn_reflns_limit_h_max       15
_diffrn_reflns_limit_k_min       -16
_diffrn_reflns_limit_k_max       16
_diffrn_reflns_limit_l_min       -46
_diffrn_reflns_limit_l_max       45
_diffrn_reflns_theta_min         2.822
_diffrn_reflns_theta_max         26.457
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.996
_diffrn_measured_fraction_theta_full 0.998
_diffrn_reflns_Laue_measured_fraction_max 0.996
_diffrn_reflns_Laue_measured_fraction_full 0.998
_diffrn_reflns_point_group_measured_fraction_max 0.996
_diffrn_reflns_point_group_measured_fraction_full 0.998
_reflns_number_total             2559
_reflns_number_gt                2188
_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. 
  
 Structure factors included contributions from the .fab file. 
  
 _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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.0757P)²+9.6670P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         2559
_refine_ls_number_parameters     126
_refine_ls_number_restraints     0
_refine_ls_R_factor_all          0.0631
_refine_ls_R_factor_gt           0.0506
_refine_ls_wR_factor_ref         0.1418
_refine_ls_wR_factor_gt          0.1351
_refine_ls_goodness_of_fit_ref   1.054
_refine_ls_restrained_S_all      1.054
_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
C1 C 0.5513(3) 0.6813(3) 0.71605(9) 0.0489(9) Uani 1 1 d . . . . .
H1 H 0.509816 0.597779 0.718132 0.059 Uiso 1 1 calc R U . . .
C2 C 0.7389(4) 0.7141(4) 0.74489(12) 0.0620(11) Uani 1 1 d . . . . .
H2A H 0.821044 0.766954 0.736891 0.074 Uiso 1 1 calc R U . . .
H2B H 0.715464 0.633305 0.736841 0.074 Uiso 1 1 calc R U . . .
C3 C 0.7356(3) 0.7155(3) 0.78468(10) 0.0455(8) Uani 1 1 d . . . . .
C4 C 0.8038(2) 0.8221(3) 0.84028(9) 0.0362(7) Uani 1 1 d . . . . .
C5 C 0.8780(3) 0.9369(3) 0.86003(9) 0.0407(7) Uani 1 1 d . . . . .
H5A H 0.842939 0.987995 0.856745 0.049 Uiso 1 1 calc R U . . .
H5B H 0.876406 0.920185 0.885881 0.049 Uiso 1 1 calc R U . . .
C6 C 0.7295(3) 0.7190(3) 0.85856(11) 0.0467(8) Uani 1 1 d . . . . .
H6 H 0.726945 0.719514 0.883914 0.056 Uiso 1 1 calc R U . . .
C7 C 0.6592(3) 0.6155(3) 0.84011(13) 0.0587(11) Uani 1 1 d . . . . .
H7 H 0.608528 0.545246 0.852804 0.070 Uiso 1 1 calc R U . . .
C8 C 0.6626(3) 0.6144(3) 0.80340(12) 0.0548(10) Uani 1 1 d . . . . .
H8 H 0.614104 0.543105 0.790847 0.066 Uiso 1 1 calc R U . . .
C9 C 0.6886(3) 0.8646(4) 0.72056(12) 0.0598(10) Uani 1 1 d . . . . .
H9 H 0.760193 0.934589 0.726090 0.072 Uiso 1 1 calc R U . . .
C10 C 0.5942(3) 0.8576(3) 0.70433(10) 0.0531(9) Uani 1 1 d . . . . .
H10 H 0.588594 0.923241 0.696055 0.064 Uiso 1 1 calc R U . . .
Cd1 Cd 0.333333 0.666667 0.666667 0.0320(2) Uani 1 6 d S T P . .
N1 N 0.6620(3) 0.7511(3) 0.72766(8) 0.0498(8) Uani 1 1 d . . . . .
C11 C 0.8060(3) 0.8191(3) 0.80355(9) 0.0399(7) Uani 1 1 d . . . . .
H11 H 0.856747 0.889184 0.790795 0.048 Uiso 1 1 calc R U . . .
N3 N 1.000000 1.000000 0.84791(11) 0.0324(9) Uani 1 3 d S T P . .
N2 N 0.5070(2) 0.7422(3) 0.70140(7) 0.0442(7) Uani 1 1 d . . . . .
Cl1 Cl 0.666667 0.333333 0.62354(11) 0.1202(11) Uani 1 3 d S T P . .


_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
C1 N2 1.318(5) . ?
C1 N1 1.342(4) . ?
C1 H1 0.9500 . ?
C2 N1 1.467(5) . ?
C2 C3 1.491(6) . ?
C2 H2A 0.9900 . ?
C2 H2B 0.9900 . ?
C3 C8 1.376(6) . ?
C3 C11 1.392(5) . ?
C4 C11 1.376(5) . ?
C4 C6 1.387(5) . ?
C4 C5 1.513(4) . ?
C5 N3 1.456(3) . ?
C5 H5A 0.9900 . ?
C5 H5B 0.9900 . ?
C6 C7 1.383(6) . ?
C6 H6 0.9500 . ?
C7 C8 1.376(6) . ?
C7 H7 0.9500 . ?
C8 H8 0.9500 . ?
C9 C10 1.339(6) . ?
C9 N1 1.372(5) . ?
C9 H9 0.9500 . ?
C10 N2 1.370(5) . ?
C10 H10 0.9500 . ?
Cd1 N2 2.364(3) 14_456 ?
Cd1 N2 2.364(3) 15_556 ?
Cd1 N2 2.364(3) 13_566 ?
Cd1 N2 2.364(3) . ?
Cd1 N2 2.364(3) 2_665 ?
Cd1 N2 2.364(3) 3_565 ?
C11 H11 0.9500 . ?

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
N2 C1 N1 112.0(3) . . ?
N2 C1 H1 124.0 . . ?
N1 C1 H1 124.0 . . ?
N1 C2 C3 114.0(3) . . ?
N1 C2 H2A 108.8 . . ?
C3 C2 H2A 108.8 . . ?
N1 C2 H2B 108.8 . . ?
C3 C2 H2B 108.8 . . ?
H2A C2 H2B 107.7 . . ?
C8 C3 C11 118.8(4) . . ?
C8 C3 C2 120.5(4) . . ?
C11 C3 C2 120.7(4) . . ?
C11 C4 C6 118.6(3) . . ?
C11 C4 C5 120.3(3) . . ?
C6 C4 C5 121.0(3) . . ?
N3 C5 C4 112.9(3) . . ?
N3 C5 H5A 109.0 . . ?
C4 C5 H5A 109.0 . . ?
N3 C5 H5B 109.0 . . ?
C4 C5 H5B 109.0 . . ?
H5A C5 H5B 107.8 . . ?
C7 C6 C4 120.4(4) . . ?
C7 C6 H6 119.8 . . ?
C4 C6 H6 119.8 . . ?
C8 C7 C6 120.0(4) . . ?
C8 C7 H7 120.0 . . ?
C6 C7 H7 120.0 . . ?
C7 C8 C3 120.6(3) . . ?
C7 C8 H8 119.7 . . ?
C3 C8 H8 119.7 . . ?
C10 C9 N1 106.8(3) . . ?
C10 C9 H9 126.6 . . ?
N1 C9 H9 126.6 . . ?
C9 C10 N2 110.1(4) . . ?
C9 C10 H10 125.0 . . ?
N2 C10 H10 125.0 . . ?
N2 Cd1 N2 92.66(10) 14_456 15_556 ?
N2 Cd1 N2 92.66(10) 14_456 13_566 ?
N2 Cd1 N2 92.65(10) 15_556 13_566 ?
N2 Cd1 N2 87.35(10) 14_456 . ?
N2 Cd1 N2 87.35(10) 15_556 . ?
N2 Cd1 N2 180.00(11) 13_566 . ?
N2 Cd1 N2 180.00(11) 14_456 2_665 ?
N2 Cd1 N2 87.35(10) 15_556 2_665 ?
N2 Cd1 N2 87.35(10) 13_566 2_665 ?
N2 Cd1 N2 92.65(10) . 2_665 ?
N2 Cd1 N2 87.35(10) 14_456 3_565 ?
N2 Cd1 N2 180.00(16) 15_556 3_565 ?
N2 Cd1 N2 87.35(10) 13_566 3_565 ?
N2 Cd1 N2 92.65(10) . 3_565 ?
N2 Cd1 N2 92.65(10) 2_665 3_565 ?
C1 N1 C9 106.1(3) . . ?
C1 N1 C2 127.1(4) . . ?
C9 N1 C2 126.7(3) . . ?
C4 C11 C3 121.5(3) . . ?
C4 C11 H11 119.3 . . ?
C3 C11 H11 119.3 . . ?
C5 N3 C5 110.8(2) 3_675 2_765 ?
C5 N3 C5 110.8(2) 3_675 . ?
C5 N3 C5 110.8(2) 2_765 . ?
C1 N2 C10 104.9(3) . . ?
C1 N2 Cd1 126.8(2) . . ?
C10 N2 Cd1 127.1(2) . . ?

loop_
_geom_torsion_atom_site_label_1
_geom_torsion_atom_site_label_2
_geom_torsion_atom_site_label_3
_geom_torsion_atom_site_label_4
_geom_torsion
_geom_torsion_site_symmetry_1
_geom_torsion_site_symmetry_2
_geom_torsion_site_symmetry_3
_geom_torsion_site_symmetry_4
_geom_torsion_publ_flag
N1 C2 C3 C8 95.4(4) . . . . ?
N1 C2 C3 C11 -84.4(4) . . . . ?
C11 C4 C5 N3 -48.8(4) . . . . ?
C6 C4 C5 N3 133.3(3) . . . . ?
C11 C4 C6 C7 -0.1(5) . . . . ?
C5 C4 C6 C7 177.8(3) . . . . ?
C4 C6 C7 C8 0.0(5) . . . . ?
C6 C7 C8 C3 0.1(5) . . . . ?
C11 C3 C8 C7 0.0(5) . . . . ?
C2 C3 C8 C7 -179.8(3) . . . . ?
N1 C9 C10 N2 1.0(5) . . . . ?
N2 C1 N1 C9 1.4(4) . . . . ?
N2 C1 N1 C2 -179.2(3) . . . . ?
C10 C9 N1 C1 -1.4(4) . . . . ?
C10 C9 N1 C2 179.2(4) . . . . ?
C3 C2 N1 C1 -94.6(4) . . . . ?
C3 C2 N1 C9 84.6(5) . . . . ?
C6 C4 C11 C3 0.1(5) . . . . ?
C5 C4 C11 C3 -177.8(3) . . . . ?
C8 C3 C11 C4 -0.1(5) . . . . ?
C2 C3 C11 C4 179.7(3) . . . . ?
C4 C5 N3 C5 164.2(3) . . . 3_675 ?
C4 C5 N3 C5 -72.5(5) . . . 2_765 ?
N1 C1 N2 C10 -0.8(4) . . . . ?
N1 C1 N2 Cd1 167.1(2) . . . . ?
C9 C10 N2 C1 -0.1(4) . . . . ?
C9 C10 N2 Cd1 -168.0(3) . . . . ?

_refine_diff_density_max         0.396
_refine_diff_density_min         -1.334
_refine_diff_density_rms         0.074



####################################################################### 
# 
# 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_complex2
_database_code_depnum_ccdc_archive 'CCDC 1811705'
_audit_update_record             
;
2018-03-03 deposited with the CCDC.
2018-03-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C66 H66 Cd2 Cl4 N14 '
_chemical_formula_weight         1421.92

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'
Cl Cl 0.1484 0.1585 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Cd Cd -0.8075 1.2024 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'

_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                   14.010(6)
_cell_length_b                   23.380(9)
_cell_length_c                   21.272(9)
_cell_angle_alpha                90
_cell_angle_beta                 96.13(4)
_cell_angle_gamma                90
_cell_volume                     6928(5)
_cell_formula_units_Z            4
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    5650
_cell_measurement_theta_min      2.52
_cell_measurement_theta_max      22.40

_exptl_crystal_description       Prism
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.363
_exptl_crystal_F_000             2896
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.200
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.817
_shelx_estimated_absorpt_T_min   0.854
_shelx_estimated_absorpt_T_max   0.887
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6432
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            51946
_diffrn_reflns_av_unetI/netI     0.1917
_diffrn_reflns_av_R_equivalents  0.2096
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_k_max       29
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_theta_min         2.274
_diffrn_reflns_theta_max         26.719
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.982
_diffrn_measured_fraction_theta_full 0.996
_diffrn_reflns_Laue_measured_fraction_max 0.982
_diffrn_reflns_Laue_measured_fraction_full 0.996
_diffrn_reflns_point_group_measured_fraction_max 0.982
_diffrn_reflns_point_group_measured_fraction_full 0.996
_reflns_number_total             14432
_reflns_number_gt                6763
_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. 
  
 Structure factors included contributions from the .fab file. 
  
 _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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          SQUEEZE
_refine_ls_structure_factor_coef Fsqd
_refine_ls_matrix_type           full
_refine_ls_weighting_scheme      calc
_refine_ls_weighting_details     
'w=1/[σ²(Fo²)+(0.1478P)²+178.2924P] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         14432
_refine_ls_number_parameters     775
_refine_ls_number_restraints     16
_refine_ls_R_factor_all          0.2261
_refine_ls_R_factor_gt           0.1173
_refine_ls_wR_factor_ref         0.3844
_refine_ls_wR_factor_gt          0.3208
_refine_ls_goodness_of_fit_ref   1.012
_refine_ls_restrained_S_all      1.012
_refine_ls_shift/su_max          0.002
_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
C11 C -0.3394(11) 0.2748(6) 0.4073(7) 0.037(4) Uani 1 1 d . . . . .
H11A H -0.338826 0.311177 0.383506 0.044 Uiso 1 1 calc R U . . .
H11B H -0.394086 0.276231 0.433147 0.044 Uiso 1 1 calc R U . . .
C42 C 0.6158(10) 0.7803(6) 0.6087(6) 0.029(3) Uani 1 1 d . . . . .
C18 C -0.3608(11) 0.3639(6) 0.5561(6) 0.033(3) Uani 1 1 d . . . . .
H18 H -0.353738 0.397905 0.532551 0.040 Uiso 1 1 calc R U . . .
C15 C -0.3807(12) 0.2667(7) 0.6240(7) 0.041(4) Uani 1 1 d . . . . .
H15 H -0.387072 0.233133 0.648395 0.049 Uiso 1 1 calc R U . . .
C19 C -0.4755(11) 0.4174(7) 0.6170(7) 0.039(4) Uani 1 1 d . . . . .
H19A H -0.483477 0.441557 0.578558 0.047 Uiso 1 1 calc R U . . .
H19B H -0.540260 0.406919 0.627835 0.047 Uiso 1 1 calc R U . . .
N1 N -0.5807(11) -0.0119(6) 0.3140(8) 0.057(4) Uani 1 1 d . . . . .
C46 C 0.6665(10) 0.8492(6) 0.7905(6) 0.031(3) Uani 1 1 d . . . . .
C22 C -0.3401(10) 0.4769(6) 0.6698(7) 0.032(3) Uani 1 1 d . U . . .
H22 H -0.302885 0.477418 0.635005 0.038 Uiso 1 1 calc R U . . .
N2 N -0.4537(10) 0.0349(7) 0.3590(8) 0.057(4) Uani 1 1 d . . . . .
C32 C 0.2474(12) 0.3563(6) 0.6263(8) 0.042(4) Uani 1 1 d . . . . .
H32 H 0.257789 0.360841 0.670846 0.050 Uiso 1 1 calc R U . . .
C57 C 0.9049(12) 0.8095(7) 0.6821(7) 0.044(4) Uani 1 1 d . . . . .
C58 C 0.9876(14) 0.8413(9) 0.6827(10) 0.062(5) Uani 1 1 d . . . . .
H58 H 0.985447 0.878463 0.664623 0.075 Uiso 1 1 calc R U . . .
N13 N 1.0878(13) 0.6562(8) 0.7988(9) 0.081(6) Uani 1 1 d . . . . .
C62 C 0.9116(14) 0.7543(8) 0.7057(8) 0.053(5) Uani 1 1 d . . . . .
H62 H 0.855693 0.731198 0.704576 0.064 Uiso 1 1 calc R U . . .
C30 C 0.1886(13) 0.2766(9) 0.4817(10) 0.071(7) Uani 1 1 d . . . . .
H30A H 0.237828 0.246172 0.482884 0.085 Uiso 1 1 calc R U . . .
H30B H 0.188854 0.297531 0.441208 0.085 Uiso 1 1 calc R U . . .
C3 C -0.5184(17) 0.0321(11) 0.3999(12) 0.087(7) Uani 1 1 d . . . . .
H3 H -0.509869 0.048090 0.441189 0.104 Uiso 1 1 calc R U . . .
C63 C 1.0053(15) 0.6709(9) 0.7542(10) 0.073(6) Uani 1 1 d . . . . .
H63A H 0.946194 0.662951 0.774392 0.087 Uiso 1 1 calc R U . . .
H63B H 1.004816 0.645421 0.716968 0.087 Uiso 1 1 calc R U . . .
N14 N 1.186(2) 0.6470(13) 0.8863(16) 0.172(15) Uani 1 1 d . . . . .
C2 C -0.5986(16) 0.0035(9) 0.3757(12) 0.076(6) Uani 1 1 d . . . . .
H2 H -0.654444 -0.004362 0.395958 0.091 Uiso 1 1 calc R U . . .
C60 C 1.0815(16) 0.7671(11) 0.7318(10) 0.073(7) Uani 1 1 d . . . . .
H60 H 1.142811 0.753129 0.748246 0.088 Uiso 1 1 calc R U . . .
C51 C 0.6177(10) 0.8907(7) 0.8184(6) 0.033(3) Uani 1 1 d . . . . .
H51 H 0.624820 0.929370 0.806011 0.039 Uiso 1 1 calc R U . . .
C59 C 1.0733(17) 0.8194(11) 0.7095(9) 0.069(6) Uani 1 1 d . . . . .
H59 H 1.128798 0.842961 0.712095 0.083 Uiso 1 1 calc R U . . .
C34 C 0.3980(11) 0.5799(7) 0.6941(7) 0.037(4) Uani 1 1 d . . . . .
H34 H 0.353737 0.577806 0.724890 0.045 Uiso 1 1 calc R U . . .
C27 C 0.0855(15) 0.2020(9) 0.5237(11) 0.071(6) Uani 1 1 d . . . . .
H27 H 0.141901 0.185808 0.545340 0.086 Uiso 1 1 calc R U . . .
C37 C 0.6181(10) 0.6201(6) 0.6312(8) 0.037(4) Uani 1 1 d . . . . .
H37A H 0.646385 0.593291 0.602326 0.044 Uiso 1 1 calc R U . . .
H37B H 0.662403 0.622823 0.670625 0.044 Uiso 1 1 calc R U . . .
C64 C 1.094(2) 0.6629(12) 0.8633(11) 0.104(10) Uani 1 1 d . . . . .
H64 H 1.044767 0.675844 0.887240 0.125 Uiso 1 1 calc R U . . .
C45 C 0.7389(11) 0.8629(6) 0.7415(7) 0.034(3) Uani 1 1 d . . . . .
H45A H 0.728750 0.902780 0.726494 0.041 Uiso 1 1 calc R U . . .
H45B H 0.805214 0.860096 0.762660 0.041 Uiso 1 1 calc R U . . .
C66 C 1.231(2) 0.6229(19) 0.8399(19) 0.18(2) Uani 1 1 d . . . . .
H66 H 1.291542 0.604611 0.843421 0.221 Uiso 1 1 calc R U . . .
C47 C 0.6549(10) 0.7928(7) 0.8054(6) 0.033(3) Uani 1 1 d . . . . .
H47 H 0.687248 0.763552 0.785141 0.040 Uiso 1 1 calc R U . . .
C24 C -0.0785(12) 0.2483(8) 0.4535(8) 0.047(4) Uani 1 1 d . . . . .
C65 C 1.169(2) 0.6308(15) 0.7875(17) 0.142(15) Uani 1 1 d . . . . .
H65 H 1.183008 0.619465 0.746516 0.170 Uiso 1 1 calc R U . . .
C40 C 0.5659(11) 0.7343(7) 0.5095(8) 0.042(4) Uani 1 1 d . . . . .
H40 H 0.545030 0.737162 0.465668 0.051 Uiso 1 1 calc R U . . .
C41 C 0.5851(10) 0.7848(7) 0.5442(7) 0.038(4) Uani 1 1 d . . . . .
H41 H 0.577484 0.821129 0.524383 0.045 Uiso 1 1 calc R U . . .
C44 C 0.6386(11) 0.8319(6) 0.6495(7) 0.035(3) Uani 1 1 d . . . . .
H44A H 0.641483 0.866058 0.622312 0.043 Uiso 1 1 calc R U . . .
H44B H 0.586799 0.837864 0.676994 0.043 Uiso 1 1 calc R U . . .
C38 C 0.6071(10) 0.6776(6) 0.6011(7) 0.032(3) Uani 1 1 d . . . . .
C56 C 0.8114(11) 0.8327(7) 0.6516(7) 0.041(4) Uani 1 1 d . . . . .
H56A H 0.819518 0.873971 0.643445 0.049 Uiso 1 1 calc R U . . .
H56B H 0.796322 0.813619 0.610143 0.049 Uiso 1 1 calc R U . . .
C21 C -0.3887(12) 0.4929(7) 0.7595(8) 0.046(4) Uani 1 1 d . U . . .
H21 H -0.393544 0.507815 0.800600 0.055 Uiso 1 1 calc R U . . .
C13 C -0.3112(9) 0.3164(6) 0.5426(6) 0.025(3) Uani 1 1 d . . . . .
C5 C -0.3657(11) 0.1237(7) 0.3418(9) 0.050(4) Uani 1 1 d . . . . .
C35 C 0.4656(10) 0.5635(6) 0.6084(7) 0.033(3) Uani 1 1 d . . . . .
H35 H 0.478660 0.549403 0.568326 0.040 Uiso 1 1 calc R U . . .
C48 C 0.5942(11) 0.7797(6) 0.8511(7) 0.036(4) Uani 1 1 d . . . . .
H48 H 0.585454 0.740887 0.862366 0.043 Uiso 1 1 calc R U . . .
C16 C -0.4301(10) 0.3145(6) 0.6375(6) 0.030(3) Uani 1 1 d . . . . .
H16 H -0.470655 0.313687 0.670559 0.037 Uiso 1 1 calc R U . . .
C20 C -0.4532(13) 0.4594(7) 0.7268(8) 0.047(4) Uani 1 1 d . U . . .
H20 H -0.509914 0.444564 0.741499 0.057 Uiso 1 1 calc R U . . .
C54 C 0.5718(10) 0.9377(6) 1.0630(8) 0.037(4) Uani 1 1 d . . . . .
H54 H 0.563253 0.933324 1.106440 0.044 Uiso 1 1 calc R U . . .
C31 C 0.2235(13) 0.3064(7) 0.5992(9) 0.054(5) Uani 1 1 d . . . . .
H31 H 0.215573 0.270980 0.619938 0.065 Uiso 1 1 calc R U . . .
C36 C 0.4815(11) 0.6099(7) 0.6988(7) 0.037(4) Uani 1 1 d . . . . .
H36 H 0.505059 0.634401 0.732609 0.044 Uiso 1 1 calc R U . . .
C6 C -0.3855(12) 0.1359(8) 0.2783(8) 0.051(5) Uani 1 1 d . . . . .
H6 H -0.397180 0.105636 0.248720 0.061 Uiso 1 1 calc R U . . .
C23 C -0.1680(11) 0.2708(7) 0.4134(7) 0.040(4) Uani 1 1 d . . . . .
H23A H -0.156249 0.310360 0.399464 0.048 Uiso 1 1 calc R U . . .
H23B H -0.181672 0.246657 0.375286 0.048 Uiso 1 1 calc R U . . .
C28 C 0.0905(13) 0.2499(8) 0.4853(9) 0.053(5) Uani 1 1 d . . . . .
C49 C 0.5471(10) 0.8218(6) 0.8799(7) 0.033(3) Uani 1 1 d . . . . .
H49 H 0.506310 0.811936 0.911181 0.040 Uiso 1 1 calc R U . . .
C61 C 1.0018(13) 0.7319(8) 0.7315(8) 0.048(4) Uani 1 1 d . . . . .
C33 C 0.2315(9) 0.3721(6) 0.5277(7) 0.031(3) Uani 1 1 d . . . . .
H33 H 0.228866 0.390659 0.487756 0.037 Uiso 1 1 calc R U . . .
C29 C 0.0112(12) 0.2725(8) 0.4495(8) 0.048(4) Uani 1 1 d . . . . .
H29 H 0.018013 0.304274 0.422486 0.057 Uiso 1 1 calc R U . . .
C14 C -0.3217(11) 0.2655(6) 0.5761(7) 0.035(3) Uani 1 1 d . . . . .
H14 H -0.289350 0.231518 0.566137 0.042 Uiso 1 1 calc R U . . .
C4 C -0.3612(12) 0.0644(7) 0.3643(10) 0.057(5) Uani 1 1 d . . . . .
H4A H -0.316786 0.042751 0.339955 0.068 Uiso 1 1 calc R U . . .
H4B H -0.333849 0.064150 0.409208 0.068 Uiso 1 1 calc R U . . .
C9 C -0.3546(11) 0.2268(7) 0.3616(7) 0.037(4) Uani 1 1 d . . . . .
C8 C -0.3759(12) 0.2359(8) 0.2983(8) 0.047(4) Uani 1 1 d . . . . .
H8 H -0.381908 0.273842 0.282426 0.056 Uiso 1 1 calc R U . . .
C43 C 0.6278(10) 0.7262(6) 0.6355(7) 0.031(3) Uani 1 1 d . . . . .
H43 H 0.650927 0.723002 0.679014 0.037 Uiso 1 1 calc R U . . .
C10 C -0.3533(11) 0.1710(8) 0.3825(9) 0.053(5) Uani 1 1 d . . . . .
H10 H -0.343540 0.164205 0.426786 0.064 Uiso 1 1 calc R U . . .
C12 C -0.2398(12) 0.3185(6) 0.4928(7) 0.039(4) Uani 1 1 d . . . . .
H12A H -0.249803 0.354313 0.468146 0.046 Uiso 1 1 calc R U . . .
H12B H -0.173621 0.319137 0.514417 0.046 Uiso 1 1 calc R U . . .
C26 C -0.0050(16) 0.1785(9) 0.5294(11) 0.071(6) Uani 1 1 d . . . . .
H26 H -0.011467 0.147438 0.557409 0.085 Uiso 1 1 calc R U . . .
C17 C -0.4217(10) 0.3641(6) 0.6036(6) 0.031(3) Uani 1 1 d . . . . .
C1 C -0.4961(14) 0.0076(8) 0.3071(11) 0.062(5) Uani 1 1 d . . . . .
H1 H -0.466446 0.003210 0.269210 0.075 Uiso 1 1 calc R U . . .
C52 C 0.5082(10) 0.9259(6) 0.8947(7) 0.033(3) Uani 1 1 d . . . . .
H52A H 0.512872 0.961503 0.870085 0.040 Uiso 1 1 calc R U . . .
H52B H 0.439400 0.916210 0.894493 0.040 Uiso 1 1 calc R U . . .
C7 C -0.3884(12) 0.1910(8) 0.2580(8) 0.050(4) Uani 1 1 d . . . . .
H7 H -0.399560 0.198288 0.213879 0.060 Uiso 1 1 calc R U . . .
C55 C 0.5113(10) 0.9191(6) 1.0137(6) 0.031(3) Uani 1 1 d . . . . .
H55 H 0.453090 0.898684 1.015549 0.038 Uiso 1 1 calc R U . . .
C25 C -0.0871(13) 0.2013(8) 0.4928(9) 0.055(5) Uani 1 1 d . . . . .
H25 H -0.148243 0.184423 0.495256 0.066 Uiso 1 1 calc R U . . .
Cd2 Cd 0.27381(7) 0.49301(4) 0.59439(5) 0.0295(3) Uani 1 1 d . . . . .
Cd1 Cd -0.68745(9) -0.05645(5) 0.24744(6) 0.0486(4) Uani 1 1 d . . . . .
Cl4 Cl 0.3592(2) 0.48478(16) 0.49134(15) 0.0328(8) Uani 1 1 d . . . . .
Cl3 Cl 0.2018(3) 0.49180(19) 0.70091(17) 0.0471(10) Uani 1 1 d . . . . .
Cl1 Cl -0.6267(3) -0.0720(2) 0.1466(2) 0.0642(14) Uani 1 1 d . . . . .
Cl2 Cl -0.7455(4) -0.1379(2) 0.3012(3) 0.0697(14) Uani 1 1 d . . . . .
N9 N 0.5252(8) 0.5982(5) 0.6458(6) 0.033(3) Uani 1 1 d . . . . .
N11 N 0.5505(7) 0.9355(5) 0.9605(5) 0.029(3) Uani 1 1 d . . . . .
N3 N -0.2496(8) 0.2701(5) 0.4497(5) 0.032(3) Uani 1 1 d . . . . .
N4 N -0.4243(8) 0.4504(5) 0.6700(5) 0.033(3) Uani 1 1 d . U . . .
N8 N 0.3895(9) 0.5523(5) 0.6345(6) 0.037(3) Uani 1 1 d . . . . .
N5 N -0.3154(9) 0.5020(5) 0.7243(6) 0.037(3) Uani 1 1 d . U . . .
N6 N 0.2123(9) 0.3164(6) 0.5347(7) 0.044(3) Uani 1 1 d . . . . .
N10 N 0.7291(9) 0.8254(5) 0.6884(5) 0.033(3) Uani 1 1 d . . . . .
N7 N 0.2560(9) 0.4002(6) 0.5857(5) 0.038(3) Uani 1 1 d . U . . .
C50 C 0.5583(9) 0.8785(6) 0.8640(6) 0.028(3) Uani 1 1 d . . . . .
C39 C 0.5760(10) 0.6816(7) 0.5361(7) 0.037(4) Uani 1 1 d . . . . .
H39 H 0.562264 0.648166 0.511460 0.045 Uiso 1 1 calc R U . . .
C53 C 0.6309(9) 0.9622(6) 0.9778(7) 0.030(3) Uani 1 1 d . . . . .
H53 H 0.671786 0.978057 0.949521 0.036 Uiso 1 1 calc R U . . .
N12 N 0.6473(8) 0.9639(5) 1.0397(5) 0.026(2) Uani 1 1 d . . . . .


_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
C11 N3 1.472(18) . ?
C11 C9 1.48(2) . ?
C11 H11A 0.9900 . ?
C11 H11B 0.9900 . ?
C42 C43 1.389(19) . ?
C42 C41 1.396(19) . ?
C42 C44 1.50(2) . ?
C18 C13 1.359(19) . ?
C18 C17 1.39(2) . ?
C18 H18 0.9500 . ?
C15 C16 1.36(2) . ?
C15 C14 1.38(2) . ?
C15 H15 0.9500 . ?
C19 N4 1.487(19) . ?
C19 C17 1.50(2) . ?
C19 H19A 0.9900 . ?
C19 H19B 0.9900 . ?
N1 C1 1.29(2) . ?
N1 C2 1.41(3) . ?
N1 Cd1 2.208(15) . ?
C46 C51 1.36(2) . ?
C46 C47 1.37(2) . ?
C46 C45 1.564(19) . ?
C22 N5 1.313(19) . ?
C22 N4 1.333(18) . ?
C22 H22 0.9500 . ?
N2 C3 1.32(3) . ?
N2 C1 1.36(2) . ?
N2 C4 1.46(2) . ?
C32 C31 1.33(2) . ?
C32 N7 1.355(19) . ?
C32 H32 0.9500 . ?
C57 C62 1.38(2) . ?
C57 C58 1.38(2) . ?
C57 C56 1.50(2) . ?
C58 C59 1.37(3) . ?
C58 H58 0.9500 . ?
N13 C65 1.33(3) . ?
N13 C64 1.37(3) . ?
N13 C63 1.46(3) . ?
C62 C61 1.42(3) . ?
C62 H62 0.9500 . ?
C30 N6 1.47(2) . ?
C30 C28 1.52(2) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C3 C2 1.36(3) . ?
C3 H3 0.9500 . ?
C63 C61 1.51(3) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
N14 C64 1.38(3) . ?
N14 C66 1.35(4) . ?
C2 H2 0.9500 . ?
C60 C59 1.31(3) . ?
C60 C61 1.39(3) . ?
C60 H60 0.9500 . ?
C51 C50 1.373(19) . ?
C51 H51 0.9500 . ?
C59 H59 0.9500 . ?
C34 C36 1.36(2) . ?
C34 N8 1.415(19) . ?
C34 H34 0.9500 . ?
C27 C26 1.40(3) . ?
C27 C28 1.39(3) . ?
C27 H27 0.9500 . ?
C37 N9 1.463(18) . ?
C37 C38 1.49(2) . ?
C37 H37A 0.9900 . ?
C37 H37B 0.9900 . ?
C64 H64 0.9500 . ?
C45 N10 1.426(16) . ?
C45 H45A 0.9900 . ?
C45 H45B 0.9900 . ?
C66 C65 1.34(4) . ?
C66 H66 0.9500 . ?
C47 C48 1.39(2) . ?
C47 H47 0.9500 . ?
C24 C29 1.39(2) . ?
C24 C25 1.39(3) . ?
C24 C23 1.53(2) . ?
C65 H65 0.9500 . ?
C40 C39 1.36(2) . ?
C40 C41 1.40(2) . ?
C40 H40 0.9500 . ?
C41 H41 0.9500 . ?
C44 N10 1.446(18) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C38 C43 1.37(2) . ?
C38 C39 1.41(2) . ?
C56 N10 1.470(18) . ?
C56 H56A 0.9900 . ?
C56 H56B 0.9900 . ?
C21 C20 1.33(2) . ?
C21 N5 1.35(2) . ?
C21 H21 0.9500 . ?
C13 C14 1.401(19) . ?
C13 C12 1.535(19) . ?
C5 C6 1.38(2) . ?
C5 C10 1.41(2) . ?
C5 C4 1.47(2) . ?
C35 N8 1.281(18) . ?
C35 N9 1.359(18) . ?
C35 H35 0.9500 . ?
C48 C49 1.37(2) . ?
C48 H48 0.9500 . ?
C16 C17 1.378(19) . ?
C16 H16 0.9500 . ?
C20 N4 1.332(19) . ?
C20 H20 0.9500 . ?
C54 C55 1.35(2) . ?
C54 N12 1.359(17) . ?
C54 H54 0.9500 . ?
C31 N6 1.38(2) . ?
C31 H31 0.9500 . ?
C36 N9 1.367(18) . ?
C36 H36 0.9500 . ?
C6 C7 1.36(2) . ?
C6 H6 0.9500 . ?
C23 N3 1.447(18) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C28 C29 1.38(3) . ?
C49 C50 1.383(19) . ?
C49 H49 0.9500 . ?
C33 N6 1.343(19) . ?
C33 N7 1.408(18) . ?
C33 H33 0.9500 . ?
C29 H29 0.9500 . ?
C14 H14 0.9500 . ?
C4 H4A 0.9900 . ?
C4 H4B 0.9900 . ?
C9 C8 1.37(2) . ?
C9 C10 1.38(2) . ?
C8 C7 1.36(2) . ?
C8 H8 0.9500 . ?
C43 H43 0.9500 . ?
C10 H10 0.9500 . ?
C12 N3 1.452(17) . ?
C12 H12A 0.9900 . ?
C12 H12B 0.9900 . ?
C26 C25 1.42(3) . ?
C26 H26 0.9500 . ?
C1 H1 0.9500 . ?
C52 N11 1.478(17) . ?
C52 C50 1.497(19) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C7 H7 0.9500 . ?
C55 N11 1.363(17) . ?
C55 H55 0.9500 . ?
C25 H25 0.9500 . ?
Cd2 N7 2.190(14) . ?
Cd2 N8 2.232(12) . ?
Cd2 N12 2.252(11) 4_575 ?
Cd2 Cl3 2.577(4) . ?
Cd2 Cl4 2.614(4) . ?
Cd1 N5 2.210(13) 4_565 ?
Cd1 Cl2 2.407(5) . ?
Cd1 Cl1 2.418(5) . ?
N11 C53 1.305(16) . ?
C39 H39 0.9500 . ?
C53 N12 1.313(17) . ?
C53 H53 0.9500 . ?

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
N3 C11 C9 113.5(12) . . ?
N3 C11 H11A 108.9 . . ?
C9 C11 H11A 108.9 . . ?
N3 C11 H11B 108.9 . . ?
C9 C11 H11B 108.9 . . ?
H11A C11 H11B 107.7 . . ?
C43 C42 C41 118.9(14) . . ?
C43 C42 C44 119.0(13) . . ?
C41 C42 C44 122.1(13) . . ?
C13 C18 C17 121.6(14) . . ?
C13 C18 H18 119.2 . . ?
C17 C18 H18 119.2 . . ?
C16 C15 C14 122.0(14) . . ?
C16 C15 H15 119.0 . . ?
C14 C15 H15 119.0 . . ?
N4 C19 C17 111.3(12) . . ?
N4 C19 H19A 109.4 . . ?
C17 C19 H19A 109.4 . . ?
N4 C19 H19B 109.4 . . ?
C17 C19 H19B 109.4 . . ?
H19A C19 H19B 108.0 . . ?
C1 N1 C2 105.9(17) . . ?
C1 N1 Cd1 131.2(15) . . ?
C2 N1 Cd1 122.8(13) . . ?
C51 C46 C47 120.5(13) . . ?
C51 C46 C45 122.5(13) . . ?
C47 C46 C45 117.0(13) . . ?
N5 C22 N4 110.8(13) . . ?
N5 C22 H22 124.6 . . ?
N4 C22 H22 124.6 . . ?
C3 N2 C1 103.9(17) . . ?
C3 N2 C4 129.6(18) . . ?
C1 N2 C4 126.3(17) . . ?
C31 C32 N7 115.2(16) . . ?
C31 C32 H32 122.4 . . ?
N7 C32 H32 122.4 . . ?
C62 C57 C58 118.4(18) . . ?
C62 C57 C56 121.1(16) . . ?
C58 C57 C56 120.4(18) . . ?
C59 C58 C57 120(2) . . ?
C59 C58 H58 119.9 . . ?
C57 C58 H58 119.9 . . ?
C65 N13 C64 105(2) . . ?
C65 N13 C63 129(2) . . ?
C64 N13 C63 126(2) . . ?
C57 C62 C61 120.4(18) . . ?
C57 C62 H62 119.8 . . ?
C61 C62 H62 119.8 . . ?
N6 C30 C28 110.6(14) . . ?
N6 C30 H30A 109.5 . . ?
C28 C30 H30A 109.5 . . ?
N6 C30 H30B 109.5 . . ?
C28 C30 H30B 109.5 . . ?
H30A C30 H30B 108.1 . . ?
N2 C3 C2 112(2) . . ?
N2 C3 H3 124.1 . . ?
C2 C3 H3 124.1 . . ?
N13 C63 C61 115.3(17) . . ?
N13 C63 H63A 108.4 . . ?
C61 C63 H63A 108.4 . . ?
N13 C63 H63B 108.4 . . ?
C61 C63 H63B 108.4 . . ?
H63A C63 H63B 107.5 . . ?
C64 N14 C66 110(3) . . ?
C3 C2 N1 104.8(19) . . ?
C3 C2 H2 127.6 . . ?
N1 C2 H2 127.6 . . ?
C59 C60 C61 121(2) . . ?
C59 C60 H60 119.6 . . ?
C61 C60 H60 119.6 . . ?
C46 C51 C50 122.1(14) . . ?
C46 C51 H51 118.9 . . ?
C50 C51 H51 118.9 . . ?
C60 C59 C58 122(2) . . ?
C60 C59 H59 118.8 . . ?
C58 C59 H59 118.8 . . ?
C36 C34 N8 106.9(13) . . ?
C36 C34 H34 126.5 . . ?
N8 C34 H34 126.5 . . ?
C26 C27 C28 118(2) . . ?
C26 C27 H27 121.0 . . ?
C28 C27 H27 121.0 . . ?
N9 C37 C38 110.7(11) . . ?
N9 C37 H37A 109.5 . . ?
C38 C37 H37A 109.5 . . ?
N9 C37 H37B 109.5 . . ?
C38 C37 H37B 109.5 . . ?
H37A C37 H37B 108.1 . . ?
N14 C64 N13 106(2) . . ?
N14 C64 H64 126.9 . . ?
N13 C64 H64 126.9 . . ?
N10 C45 C46 112.8(11) . . ?
N10 C45 H45A 109.0 . . ?
C46 C45 H45A 109.0 . . ?
N10 C45 H45B 109.0 . . ?
C46 C45 H45B 109.0 . . ?
H45A C45 H45B 107.8 . . ?
C65 C66 N14 104(2) . . ?
C65 C66 H66 128.0 . . ?
N14 C66 H66 128.0 . . ?
C46 C47 C48 118.1(13) . . ?
C46 C47 H47 121.0 . . ?
C48 C47 H47 121.0 . . ?
C29 C24 C25 119.6(18) . . ?
C29 C24 C23 121.1(17) . . ?
C25 C24 C23 119.2(15) . . ?
N13 C65 C66 113(3) . . ?
N13 C65 H65 123.3 . . ?
C66 C65 H65 123.3 . . ?
C39 C40 C41 122.6(15) . . ?
C39 C40 H40 118.7 . . ?
C41 C40 H40 118.7 . . ?
C40 C41 C42 118.4(15) . . ?
C40 C41 H41 120.8 . . ?
C42 C41 H41 120.8 . . ?
N10 C44 C42 111.5(12) . . ?
N10 C44 H44A 109.3 . . ?
C42 C44 H44A 109.3 . . ?
N10 C44 H44B 109.3 . . ?
C42 C44 H44B 109.3 . . ?
H44A C44 H44B 108.0 . . ?
C43 C38 C39 119.8(14) . . ?
C43 C38 C37 120.9(13) . . ?
C39 C38 C37 119.4(14) . . ?
N10 C56 C57 115.2(13) . . ?
N10 C56 H56A 108.5 . . ?
C57 C56 H56A 108.5 . . ?
N10 C56 H56B 108.5 . . ?
C57 C56 H56B 108.5 . . ?
H56A C56 H56B 107.5 . . ?
C20 C21 N5 108.5(14) . . ?
C20 C21 H21 125.8 . . ?
N5 C21 H21 125.8 . . ?
C18 C13 C14 120.2(13) . . ?
C18 C13 C12 120.4(13) . . ?
C14 C13 C12 119.3(13) . . ?
C6 C5 C10 116.1(17) . . ?
C6 C5 C4 120.9(17) . . ?
C10 C5 C4 123.0(18) . . ?
N8 C35 N9 110.8(13) . . ?
N8 C35 H35 124.6 . . ?
N9 C35 H35 124.6 . . ?
C49 C48 C47 121.0(14) . . ?
C49 C48 H48 119.5 . . ?
C47 C48 H48 119.5 . . ?
C15 C16 C17 120.4(14) . . ?
C15 C16 H16 119.8 . . ?
C17 C16 H16 119.8 . . ?
N4 C20 C21 108.1(15) . . ?
N4 C20 H20 125.9 . . ?
C21 C20 H20 125.9 . . ?
C55 C54 N12 108.1(13) . . ?
C55 C54 H54 126.0 . . ?
N12 C54 H54 126.0 . . ?
C32 C31 N6 106.2(16) . . ?
C32 C31 H31 126.9 . . ?
N6 C31 H31 126.9 . . ?
C34 C36 N9 107.1(13) . . ?
C34 C36 H36 126.5 . . ?
N9 C36 H36 126.5 . . ?
C7 C6 C5 120.3(15) . . ?
C7 C6 H6 119.9 . . ?
C5 C6 H6 119.9 . . ?
N3 C23 C24 110.2(12) . . ?
N3 C23 H23A 109.6 . . ?
C24 C23 H23A 109.6 . . ?
N3 C23 H23B 109.6 . . ?
C24 C23 H23B 109.6 . . ?
H23A C23 H23B 108.1 . . ?
C29 C28 C27 122.8(18) . . ?
C29 C28 C30 119.5(19) . . ?
C27 C28 C30 118(2) . . ?
C48 C49 C50 120.5(14) . . ?
C48 C49 H49 119.7 . . ?
C50 C49 H49 119.7 . . ?
C60 C61 C62 117.7(19) . . ?
C60 C61 C63 124.2(19) . . ?
C62 C61 C63 118.0(17) . . ?
N6 C33 N7 112.8(13) . . ?
N6 C33 H33 123.6 . . ?
N7 C33 H33 123.6 . . ?
C28 C29 C24 119.3(18) . . ?
C28 C29 H29 120.3 . . ?
C24 C29 H29 120.3 . . ?
C13 C14 C15 117.5(14) . . ?
C13 C14 H14 121.2 . . ?
C15 C14 H14 121.2 . . ?
N2 C4 C5 114.4(14) . . ?
N2 C4 H4A 108.7 . . ?
C5 C4 H4A 108.7 . . ?
N2 C4 H4B 108.7 . . ?
C5 C4 H4B 108.7 . . ?
H4A C4 H4B 107.6 . . ?
C8 C9 C10 117.4(15) . . ?
C8 C9 C11 121.9(15) . . ?
C10 C9 C11 120.6(14) . . ?
C7 C8 C9 120.3(17) . . ?
C7 C8 H8 119.9 . . ?
C9 C8 H8 119.9 . . ?
C38 C43 C42 121.8(14) . . ?
C38 C43 H43 119.1 . . ?
C42 C43 H43 119.1 . . ?
C9 C10 C5 123.3(17) . . ?
C9 C10 H10 118.3 . . ?
C5 C10 H10 118.3 . . ?
N3 C12 C13 112.7(12) . . ?
N3 C12 H12A 109.1 . . ?
C13 C12 H12A 109.1 . . ?
N3 C12 H12B 109.1 . . ?
C13 C12 H12B 109.1 . . ?
H12A C12 H12B 107.8 . . ?
C27 C26 C25 120(2) . . ?
C27 C26 H26 120.2 . . ?
C25 C26 H26 120.2 . . ?
C16 C17 C18 118.2(13) . . ?
C16 C17 C19 121.7(13) . . ?
C18 C17 C19 120.1(13) . . ?
N1 C1 N2 114(2) . . ?
N1 C1 H1 123.2 . . ?
N2 C1 H1 123.2 . . ?
N11 C52 C50 111.6(11) . . ?
N11 C52 H52A 109.3 . . ?
C50 C52 H52A 109.3 . . ?
N11 C52 H52B 109.3 . . ?
C50 C52 H52B 109.3 . . ?
H52A C52 H52B 108.0 . . ?
C6 C7 C8 122.4(16) . . ?
C6 C7 H7 118.8 . . ?
C8 C7 H7 118.8 . . ?
C54 C55 N11 106.2(12) . . ?
C54 C55 H55 126.9 . . ?
N11 C55 H55 126.9 . . ?
C24 C25 C26 120.5(17) . . ?
C24 C25 H25 119.7 . . ?
C26 C25 H25 119.7 . . ?
N7 Cd2 N8 136.0(4) . . ?
N7 Cd2 N12 108.9(4) . 4_575 ?
N8 Cd2 N12 114.8(4) . 4_575 ?
N7 Cd2 Cl3 90.7(3) . . ?
N8 Cd2 Cl3 90.4(3) . . ?
N12 Cd2 Cl3 95.6(3) 4_575 . ?
N7 Cd2 Cl4 85.1(3) . . ?
N8 Cd2 Cl4 89.3(3) . . ?
N12 Cd2 Cl4 90.3(3) 4_575 . ?
Cl3 Cd2 Cl4 173.56(14) . . ?
N1 Cd1 N5 110.4(5) . 4_565 ?
N1 Cd1 Cl2 108.0(5) . . ?
N5 Cd1 Cl2 104.7(3) 4_565 . ?
N1 Cd1 Cl1 111.2(5) . . ?
N5 Cd1 Cl1 104.1(3) 4_565 . ?
Cl2 Cd1 Cl1 118.1(2) . . ?
C36 N9 C35 107.5(12) . . ?
C36 N9 C37 126.3(13) . . ?
C35 N9 C37 126.1(13) . . ?
C53 N11 C55 108.2(12) . . ?
C53 N11 C52 125.8(12) . . ?
C55 N11 C52 125.9(11) . . ?
C12 N3 C23 107.5(11) . . ?
C12 N3 C11 110.3(12) . . ?
C23 N3 C11 110.2(11) . . ?
C22 N4 C20 106.5(13) . . ?
C22 N4 C19 126.5(12) . . ?
C20 N4 C19 127.0(14) . . ?
C35 N8 C34 107.5(13) . . ?
C35 N8 Cd2 124.4(11) . . ?
C34 N8 Cd2 127.9(10) . . ?
C22 N5 C21 105.9(13) . . ?
C22 N5 Cd1 125.8(10) . 4_666 ?
C21 N5 Cd1 127.9(10) . 4_666 ?
C33 N6 C31 105.8(12) . . ?
C33 N6 C30 123.9(16) . . ?
C31 N6 C30 130.3(16) . . ?
C45 N10 C44 113.2(12) . . ?
C45 N10 C56 109.6(11) . . ?
C44 N10 C56 111.9(11) . . ?
C32 N7 C33 100.1(13) . . ?
C32 N7 Cd2 135.6(10) . . ?
C33 N7 Cd2 123.4(9) . . ?
C51 C50 C49 117.7(13) . . ?
C51 C50 C52 120.1(13) . . ?
C49 C50 C52 122.1(13) . . ?
C40 C39 C38 118.5(15) . . ?
C40 C39 H39 120.7 . . ?
C38 C39 H39 120.7 . . ?
N11 C53 N12 110.5(12) . . ?
N11 C53 H53 124.8 . . ?
N12 C53 H53 124.8 . . ?
C53 N12 C54 107.0(12) . . ?
C53 N12 Cd2 125.1(9) . 4_676 ?
C54 N12 Cd2 127.8(10) . 4_676 ?

_refine_diff_density_max         2.960
_refine_diff_density_min         -1.428
_refine_diff_density_rms         0.200



####################################################################### 
# 
# 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_complex3
_database_code_depnum_ccdc_archive 'CCDC 1811706'
_audit_update_record             
;
2018-03-03 deposited with the CCDC.
2018-03-06 downloaded from the CCDC.
;

_audit_creation_method           SHELXL-2018/1
_shelx_SHELXL_version_number     2018/1
_chemical_name_systematic        ?
_chemical_name_common            ?
_chemical_melting_point          ?
_chemical_formula_moiety         ?
_chemical_formula_sum            'C74 H78 Cd2 N14 O8'
_chemical_formula_weight         1516.30

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'
Cd Cd -0.8075 1.2024 '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                   14.180(9)
_cell_length_b                   15.386(8)
_cell_length_c                   18.466(12)
_cell_angle_alpha                101.133(19)
_cell_angle_beta                 92.04(3)
_cell_angle_gamma                92.143(19)
_cell_volume                     3946(4)
_cell_formula_units_Z            2
_cell_measurement_temperature    150(2)
_cell_measurement_reflns_used    3730
_cell_measurement_theta_min      2.46
_cell_measurement_theta_max      25.14

_exptl_crystal_description       Block
_exptl_crystal_colour            colourless
_exptl_crystal_density_meas      ?
_exptl_crystal_density_method    ?
_exptl_crystal_density_diffrn    1.276
_exptl_crystal_F_000             1560
_exptl_transmission_factor_min   ?
_exptl_transmission_factor_max   ?
_exptl_crystal_size_max          0.200
_exptl_crystal_size_mid          0.180
_exptl_crystal_size_min          0.150
_exptl_absorpt_coefficient_mu    0.598
_shelx_estimated_absorpt_T_min   0.890
_shelx_estimated_absorpt_T_max   0.916
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_correction_T_min  0.6752
_exptl_absorpt_correction_T_max  0.7454
_exptl_absorpt_process_details   sadabs
_exptl_absorpt_special_details   ?
_diffrn_ambient_temperature      150(2)
_diffrn_radiation_wavelength     0.71073
_diffrn_radiation_type           MoK\a
_diffrn_source                   ?
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_detector_area_resol_mean ?
_diffrn_reflns_number            36826
_diffrn_reflns_av_unetI/netI     0.1793
_diffrn_reflns_av_R_equivalents  0.1417
_diffrn_reflns_limit_h_min       -17
_diffrn_reflns_limit_h_max       17
_diffrn_reflns_limit_k_min       -19
_diffrn_reflns_limit_k_max       18
_diffrn_reflns_limit_l_min       -23
_diffrn_reflns_limit_l_max       23
_diffrn_reflns_theta_min         2.250
_diffrn_reflns_theta_max         26.394
_diffrn_reflns_theta_full        25.242
_diffrn_measured_fraction_theta_max 0.989
_diffrn_measured_fraction_theta_full 0.994
_diffrn_reflns_Laue_measured_fraction_max 0.989
_diffrn_reflns_Laue_measured_fraction_full 0.994
_diffrn_reflns_point_group_measured_fraction_max 0.989
_diffrn_reflns_point_group_measured_fraction_full 0.994
_reflns_number_total             16017
_reflns_number_gt                8330
_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. 
  
 Structure factors included contributions from the .fab file. 
  
 _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 APEX2'
_computing_cell_refinement       'Bruker SAINT'
_computing_data_reduction        'Bruker SAINT'
_computing_structure_solution    'SHELXS-97 (Sheldrick 2008)'
_computing_structure_refinement  'SHELXL-2018/1 (Sheldrick, 2018)'
_computing_molecular_graphics    'Bruker SHELXTL'
_computing_publication_material  'Bruker SHELXTL'
_refine_special_details          SQUEEZE
_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] where P=(Fo²+2Fc²)/3'
_atom_sites_solution_primary     ?
_atom_sites_solution_secondary   ?
_atom_sites_solution_hydrogens   geom
_refine_ls_hydrogen_treatment    constr
_refine_ls_extinction_method     none
_refine_ls_extinction_coef       .
_refine_ls_number_reflns         16017
_refine_ls_number_parameters     919
_refine_ls_number_restraints     105
_refine_ls_R_factor_all          0.1613
_refine_ls_R_factor_gt           0.0708
_refine_ls_wR_factor_ref         0.1684
_refine_ls_wR_factor_gt          0.1388
_refine_ls_goodness_of_fit_ref   0.995
_refine_ls_restrained_S_all      1.000
_refine_ls_shift/su_max          0.001
_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
C1 C 0.2140(5) 0.5654(4) -0.1453(4) 0.0315(16) Uani 1 1 d . . . . .
C2 C 0.2086(6) 0.6594(5) -0.1575(5) 0.071(3) Uani 1 1 d . . . . .
H2A H 0.201382 0.699455 -0.110108 0.106 Uiso 1 1 calc R U . . .
H2B H 0.154175 0.663256 -0.190835 0.106 Uiso 1 1 calc R U . . .
H2C H 0.266593 0.676361 -0.179602 0.106 Uiso 1 1 calc R U . . .
C3 C 0.3813(4) 0.2491(4) -0.1690(3) 0.0256(15) Uani 1 1 d . . . . .
C4 C 0.4389(6) 0.1717(5) -0.1908(5) 0.065(3) Uani 1 1 d . . . . .
H4A H 0.433117 0.132726 -0.154926 0.098 Uiso 1 1 calc R U . . .
H4B H 0.505169 0.191561 -0.192276 0.098 Uiso 1 1 calc R U . . .
H4C H 0.416820 0.139330 -0.239858 0.098 Uiso 1 1 calc R U . . .
C5 C 0.4007(4) 0.4106(4) 0.0063(3) 0.0254(15) Uani 1 1 d . . . . .
H5 H 0.421245 0.352119 -0.009420 0.030 Uiso 1 1 calc R U . . .
C6 C 0.3252(4) 0.5291(4) 0.0130(3) 0.0299(16) Uani 1 1 d . . . . .
H6 H 0.281399 0.570886 0.002727 0.036 Uiso 1 1 calc R U . . .
C7 C 0.3907(4) 0.5438(4) 0.0703(3) 0.0299(16) Uani 1 1 d . . . . .
H7 H 0.401149 0.596600 0.106532 0.036 Uiso 1 1 calc R U . . .
C8 C 0.5082(4) 0.4489(4) 0.1200(3) 0.0272(15) Uani 1 1 d . . . . .
H8A H 0.545965 0.503802 0.141625 0.033 Uiso 1 1 calc R U . . .
H8B H 0.551624 0.404790 0.095365 0.033 Uiso 1 1 calc R U . . .
C9 C 0.4598(4) 0.4131(4) 0.1812(3) 0.0216(14) Uani 1 1 d . . . . .
C10 C 0.4739(4) 0.3294(4) 0.1932(3) 0.0274(15) Uani 1 1 d . . . . .
H10 H 0.516836 0.293363 0.164053 0.033 Uiso 1 1 calc R U . . .
C11 C 0.4265(4) 0.2964(5) 0.2474(4) 0.0338(17) Uani 1 1 d . . . . .
H11 H 0.436746 0.238074 0.255024 0.041 Uiso 1 1 calc R U . . .
C12 C 0.3638(4) 0.3492(4) 0.2906(3) 0.0277(15) Uani 1 1 d . . . . .
H12 H 0.330393 0.326536 0.327115 0.033 Uiso 1 1 calc R U . . .
C13 C 0.3498(4) 0.4354(4) 0.2802(3) 0.0217(14) Uani 1 1 d . . . . .
C14 C 0.3968(4) 0.4666(4) 0.2252(3) 0.0184(13) Uani 1 1 d . . . . .
H14 H 0.386488 0.524734 0.217139 0.022 Uiso 1 1 calc R U . . .
C15 C 0.2805(4) 0.4940(4) 0.3237(3) 0.0215(14) Uani 1 1 d . . . . .
H15A H 0.296606 0.556519 0.321193 0.026 Uiso 1 1 calc R U . . .
H15B H 0.216401 0.478818 0.300778 0.026 Uiso 1 1 calc R U . . .
C16 C 0.2065(3) 0.5423(4) 0.4377(3) 0.0242(15) Uani 1 1 d . . . . .
H16A H 0.214631 0.601670 0.424930 0.029 Uiso 1 1 calc R U . . .
H16B H 0.216459 0.549754 0.491960 0.029 Uiso 1 1 calc R U . . .
C17 C 0.1064(4) 0.5074(4) 0.4167(3) 0.0229(14) Uani 1 1 d . . . . .
C18 C 0.0345(4) 0.5672(4) 0.4313(3) 0.0245(15) Uani 1 1 d . . . . .
H18 H 0.050105 0.628064 0.450503 0.029 Uiso 1 1 calc R U . . .
C19 C -0.0592(4) 0.5383(5) 0.4180(3) 0.0271(15) Uani 1 1 d . . . . .
C20 C -0.0818(4) 0.4498(5) 0.3887(3) 0.0321(17) Uani 1 1 d . . . . .
H20 H -0.146031 0.429915 0.378990 0.039 Uiso 1 1 calc R U . . .
C21 C -0.0116(4) 0.3907(5) 0.3738(3) 0.0329(17) Uani 1 1 d . . . . .
H21 H -0.027453 0.330075 0.353690 0.039 Uiso 1 1 calc R U . . .
C22 C 0.0829(4) 0.4192(4) 0.3880(3) 0.0277(15) Uani 1 1 d . . . . .
H22 H 0.131248 0.377935 0.377912 0.033 Uiso 1 1 calc R U . . .
C23 C -0.1354(4) 0.6059(5) 0.4351(3) 0.0411(19) Uani 1 1 d . . . . .
H23A H -0.193973 0.575553 0.446993 0.049 Uiso 1 1 calc R U . . .
H23B H -0.114380 0.651069 0.479077 0.049 Uiso 1 1 calc R U . . .
C24 C -0.1880(4) 0.6076(5) 0.3051(3) 0.0291(16) Uani 1 1 d . . . . .
H24 H -0.202202 0.545679 0.291434 0.035 Uiso 1 1 calc R U . . .
C25 C -0.1425(5) 0.7379(5) 0.3715(4) 0.0417(19) Uani 1 1 d . . . . .
H25 H -0.119169 0.783525 0.411033 0.050 Uiso 1 1 calc R U . . .
C26 C -0.1696(5) 0.7477(5) 0.3024(4) 0.0446(19) Uani 1 1 d . . . . .
H26 H -0.169853 0.802048 0.285268 0.053 Uiso 1 1 calc R U . . .
C27 C 0.3734(4) 0.5170(4) 0.4389(3) 0.0244(14) Uani 1 1 d . . . . .
H27A H 0.382815 0.581466 0.440630 0.029 Uiso 1 1 calc R U . . .
H27B H 0.424018 0.486549 0.409721 0.029 Uiso 1 1 calc R U . . .
C28 C 0.3804(4) 0.4992(4) 0.5161(3) 0.0254(15) Uani 1 1 d . . . . .
C29 C 0.3818(4) 0.5700(5) 0.5763(3) 0.0326(17) Uani 1 1 d . . . . .
H29 H 0.378069 0.628856 0.568043 0.039 Uiso 1 1 calc R U . . .
C30 C 0.3885(4) 0.5554(5) 0.6480(4) 0.0385(19) Uani 1 1 d . . . . .
H30 H 0.389065 0.604020 0.688436 0.046 Uiso 1 1 calc R U . . .
C31 C 0.3945(4) 0.4699(6) 0.6607(3) 0.0400(19) Uani 1 1 d . U . . .
H31 H 0.398790 0.460393 0.709971 0.048 Uiso 1 1 calc R U . . .
C32 C 0.3943(4) 0.3979(5) 0.6021(3) 0.0282(15) Uani 1 1 d . U . . .
C33 C 0.3865(4) 0.4149(5) 0.5297(3) 0.0271(16) Uani 1 1 d . . . . .
H33 H 0.385361 0.366336 0.489070 0.033 Uiso 1 1 calc R U . . .
C34 C 0.3992(4) 0.3057(5) 0.6163(4) 0.0431(19) Uani 1 1 d . . . . .
H34A H 0.373398 0.303824 0.665160 0.052 Uiso 1 1 calc R U . . .
H34B H 0.359066 0.265069 0.578474 0.052 Uiso 1 1 calc R U . . .
C35 C 0.5433(5) 0.2391(5) 0.5536(4) 0.046(2) Uani 1 1 d . . . . .
H35 H 0.519873 0.231020 0.503828 0.055 Uiso 1 1 calc R U . . .
C36 C 0.5546(4) 0.2741(4) 0.6738(4) 0.0345(17) Uani 1 1 d . . . . .
H36 H 0.539482 0.295277 0.723642 0.041 Uiso 1 1 calc R U . . .
C37 C 0.6287(5) 0.2186(5) 0.5770(4) 0.047(2) Uani 1 1 d . . . . .
H37 H 0.676282 0.192749 0.545895 0.057 Uiso 1 1 calc R U . . .
C39 C 0.6956(5) 0.2144(5) 0.8577(5) 0.048(2) Uani 1 1 d . . . . .
C40 C 0.6703(7) 0.2031(6) 0.9341(5) 0.074(3) Uani 1 1 d . . . . .
H40A H 0.728169 0.204338 0.965036 0.111 Uiso 1 1 calc R U . . .
H40B H 0.635441 0.146179 0.930976 0.111 Uiso 1 1 calc R U . . .
H40C H 0.630864 0.251423 0.956048 0.111 Uiso 1 1 calc R U . . .
C41 C 0.8376(4) 0.4106(4) 0.8141(3) 0.0252(14) Uani 1 1 d . . . . .
H41 H 0.782580 0.414280 0.842245 0.030 Uiso 1 1 calc R U . . .
C42 C 0.9395(4) 0.3657(4) 0.7343(3) 0.0300(16) Uani 1 1 d . . . . .
H42 H 0.969980 0.330505 0.694649 0.036 Uiso 1 1 calc R U . . .
C43 C 0.9745(4) 0.4429(4) 0.7743(3) 0.0335(17) Uani 1 1 d . . . . .
H43 H 1.033167 0.472110 0.768384 0.040 Uiso 1 1 calc R U . . .
C44 C 0.9181(4) 0.5499(4) 0.8847(3) 0.0252(14) Uani 1 1 d . . . . .
H44A H 0.985661 0.561910 0.900146 0.030 Uiso 1 1 calc R U . . .
H44B H 0.884534 0.536688 0.927752 0.030 Uiso 1 1 calc R U . . .
C45 C 0.9131(4) 0.6641(4) 0.8044(3) 0.0264(15) Uani 1 1 d . . . . .
H45 H 0.959836 0.633334 0.775383 0.032 Uiso 1 1 calc R U . . .
C46 C 0.8796(4) 0.6318(4) 0.8643(3) 0.0199(13) Uani 1 1 d . . . . .
C47 C 0.8092(4) 0.6769(4) 0.9053(3) 0.0212(14) Uani 1 1 d . . . . .
H47 H 0.784789 0.654561 0.945664 0.025 Uiso 1 1 calc R U . . .
C48 C 0.7749(4) 0.7526(4) 0.8880(3) 0.0211(14) Uani 1 1 d . . . . .
C49 C 0.8098(4) 0.7852(4) 0.8281(3) 0.0265(15) Uani 1 1 d . . . . .
H49 H 0.785967 0.837708 0.815970 0.032 Uiso 1 1 calc R U . . .
C50 C 0.8786(4) 0.7415(4) 0.7866(3) 0.0292(15) Uani 1 1 d . . . . .
H50 H 0.902541 0.763855 0.746056 0.035 Uiso 1 1 calc R U . . .
C51 C 0.6986(4) 0.8009(4) 0.9321(3) 0.0271(15) Uani 1 1 d . . . . .
H51A H 0.638443 0.791531 0.902176 0.033 Uiso 1 1 calc R U . . .
H51B H 0.689515 0.775569 0.976882 0.033 Uiso 1 1 calc R U . . .
C52 C 0.7919(4) 0.9137(4) 1.0163(3) 0.0304(16) Uani 1 1 d . . . . .
H52A H 0.838123 0.866443 1.008939 0.036 Uiso 1 1 calc R U . . .
H52B H 0.759842 0.910957 1.062571 0.036 Uiso 1 1 calc R U . . .
C53 C 0.8437(4) 1.0011(4) 1.0247(3) 0.0234(14) Uani 1 1 d . . . . .
C54 C 0.8725(4) 1.0341(4) 0.9643(3) 0.0287(15) Uani 1 1 d . . . . .
H54 H 0.853234 1.002308 0.916390 0.034 Uiso 1 1 calc R U . . .
C55 C 0.9279(4) 1.1111(4) 0.9702(3) 0.0255(14) Uani 1 1 d . . . . .
C56 C 0.9553(4) 1.1574(4) 1.0400(4) 0.0340(17) Uani 1 1 d . . . . .
H56 H 0.994953 1.209584 1.045431 0.041 Uiso 1 1 calc R U . . .
C57 C 0.9253(4) 1.1280(4) 1.1023(4) 0.0336(16) Uani 1 1 d . . . . .
H57 H 0.942738 1.160987 1.150198 0.040 Uiso 1 1 calc R U . . .
C58 C 0.8700(4) 1.0507(4) 1.0943(3) 0.0335(16) Uani 1 1 d . . . . .
H58 H 0.849579 1.030904 1.137039 0.040 Uiso 1 1 calc R U . . .
C59 C 0.9573(5) 1.1382(4) 0.8995(4) 0.0342(17) Uani 1 1 d . . . . .
H59A H 0.999814 1.093517 0.874292 0.041 Uiso 1 1 calc R U . . .
H59B H 0.900351 1.137009 0.866735 0.041 Uiso 1 1 calc R U . . .
C60 C 0.9679(4) 1.3062(4) 0.9344(4) 0.0320(16) Uani 1 1 d . . . . .
H60 H 0.906129 1.316797 0.951390 0.038 Uiso 1 1 calc R U . . .
N12 N 1.1152(3) 1.3275(3) 0.9030(3) 0.0265(12) Uani 1 1 d . . . . .
C62 C 1.0940(4) 1.2417(4) 0.8902(3) 0.0280(15) Uani 1 1 d . . . . .
H62 H 1.136028 1.197375 0.870452 0.034 Uiso 1 1 calc R U . . .
C63 C 0.6362(4) 0.9452(4) 0.9707(4) 0.0359(17) Uani 1 1 d . . . . .
H63A H 0.654644 1.007971 0.991682 0.043 Uiso 1 1 calc R U . . .
H63B H 0.601527 0.920872 1.008493 0.043 Uiso 1 1 calc R U . . .
C64 C 0.5715(5) 0.9410(4) 0.9031(4) 0.0407(19) Uani 1 1 d . . . . .
C65 C 0.4792(5) 0.9073(5) 0.8990(5) 0.054(2) Uani 1 1 d . . . . .
H65 H 0.454860 0.885677 0.939747 0.065 Uiso 1 1 calc R U . . .
C66 C 0.4215(6) 0.9047(6) 0.8357(6) 0.072(3) Uani 1 1 d . . . . .
H66 H 0.357501 0.883436 0.834286 0.086 Uiso 1 1 calc R U . . .
C67 C 0.4563(6) 0.9322(6) 0.7765(6) 0.066(3) Uani 1 1 d . . . . .
H67 H 0.417324 0.928495 0.733053 0.079 Uiso 1 1 calc R U . . .
C68 C 0.5485(6) 0.9657(5) 0.7787(5) 0.056(2) Uani 1 1 d . . . . .
C69 C 0.6061(5) 0.9697(4) 0.8424(4) 0.0414(19) Uani 1 1 d . . . . .
H69 H 0.669535 0.992245 0.843871 0.050 Uiso 1 1 calc R U . . .
C70 C 0.5885(7) 0.9984(6) 0.7132(5) 0.072(3) Uani 1 1 d . . . . .
H70A H 0.535908 1.015851 0.683117 0.087 Uiso 1 1 calc R U . . .
H70B H 0.630214 1.051730 0.731456 0.087 Uiso 1 1 calc R U . . .
N13 N 0.6421(5) 0.9316(5) 0.6664(4) 0.067(2) Uani 1 1 d D U . . .
N14A N 0.7892(8) 0.8784(9) 0.6351(8) 0.083(6) Uani 0.496(14) 1 d DG U P A 1
C71A C 0.7406(9) 0.9470(10) 0.6727(10) 0.075(6) Uani 0.496(14) 1 d DG U P A 1
H71A H 0.770641 0.999888 0.700397 0.090 Uiso 0.496(14) 1 calc R U P A 1
C74A C 0.7186(11) 0.8264(11) 0.5921(9) 0.116(10) Uani 0.496(14) 1 d DG U P A 1
H74A H 0.726818 0.783756 0.548473 0.139 Uiso 0.496(14) 1 calc R U P A 1
C75A C 0.6342(10) 0.8479(10) 0.6242(10) 0.062(5) Uani 0.496(14) 1 d DG U P A 1
H75A H 0.578699 0.810213 0.617895 0.074 Uiso 0.496(14) 1 calc R U P A 1
C71B C 0.7224(13) 0.9014(13) 0.6562(13) 0.090(7) Uani 0.504(14) 1 d D U P A 2
H71B H 0.779637 0.929563 0.678913 0.108 Uiso 0.504(14) 1 calc R U P A 2
C74B C 0.6269(10) 0.8100(10) 0.5768(9) 0.054(5) Uani 0.504(14) 1 d D U P A 2
H74B H 0.606420 0.765584 0.535432 0.065 Uiso 0.504(14) 1 calc R U P A 2
C75B C 0.5731(13) 0.8710(11) 0.6148(9) 0.065(6) Uani 0.504(14) 1 d D U P A 2
H75B H 0.506553 0.875068 0.610221 0.078 Uiso 0.504(14) 1 calc R U P A 2
N14B N 0.7156(10) 0.8226(11) 0.6077(9) 0.071(6) Uani 0.504(14) 1 d D U P A 2
C76 C 0.8782(5) 0.1214(5) 0.6254(5) 0.0384(19) Uani 1 1 d . U . . .
Cd1 Cd 0.25074(3) 0.38615(3) -0.13728(3) 0.02631(14) Uani 1 1 d . . . . .
Cd2 Cd 0.76489(3) 0.22316(3) 0.72245(3) 0.03953(17) Uani 1 1 d . . . . .
N1 N 0.3317(3) 0.4455(3) -0.0273(3) 0.0265(12) Uani 1 1 d . . . . .
N2 N 0.4381(3) 0.4681(3) 0.0654(2) 0.0228(12) Uani 1 1 d . . . . .
N3 N 0.2798(3) 0.4856(3) 0.4019(2) 0.0212(11) Uani 1 1 d . . . . .
N4 N -0.1554(3) 0.6497(4) 0.3732(3) 0.0326(14) Uani 1 1 d . . . . .
N5 N -0.1972(3) 0.6640(4) 0.2606(3) 0.0330(13) Uani 1 1 d . . . . .
N6 N 0.4963(4) 0.2738(4) 0.6151(3) 0.0368(14) Uani 1 1 d . . . . .
N7 N 0.6369(3) 0.2406(4) 0.6525(3) 0.0368(14) Uani 1 1 d . . . . .
N8 N 0.8531(3) 0.3453(3) 0.7592(3) 0.0232(12) Uani 1 1 d . . . . .
N9 N 0.9095(3) 0.4716(3) 0.8253(3) 0.0212(11) Uani 1 1 d . . . . .
N10 N 0.7210(3) 0.8959(3) 0.9541(3) 0.0239(12) Uani 1 1 d . . . . .
N11 N 1.0047(3) 1.2247(3) 0.9087(3) 0.0281(12) Uani 1 1 d . . . . .
C61 C 1.0363(4) 1.3676(4) 0.9308(3) 0.0264(15) Uani 1 1 d . . . . .
H61 H 1.030772 1.429842 0.945347 0.032 Uiso 1 1 calc R U . . .
O1 O 0.3057(3) 0.2407(4) -0.1410(3) 0.0678(17) Uani 1 1 d . . . . .
O2 O 0.4081(3) 0.3241(3) -0.1844(2) 0.0403(12) Uani 1 1 d . . . . .
O3 O 0.2777(3) 0.5201(3) -0.1755(2) 0.0415(12) Uani 1 1 d . . . . .
O4 O 0.1550(3) 0.5366(3) -0.1066(3) 0.0512(14) Uani 1 1 d . . . . .
O5 O 0.8491(5) 0.1739(5) 0.6015(3) 0.093(2) Uani 1 1 d . . . . .
O6 O 0.8748(6) 0.1168(6) 0.6873(5) 0.134(3) Uani 1 1 d . U . . .
O7 O 0.7407(4) 0.1540(4) 0.8174(3) 0.0709(17) Uani 1 1 d . . . . .
O8 O 0.6721(4) 0.2803(3) 0.8323(3) 0.0553(15) Uani 1 1 d . . . . .
C77 C 0.9447(9) 0.0604(9) 0.5781(7) 0.146(5) Uani 1 1 d . U . . .
H77A H 0.907746 0.011684 0.546319 0.220 Uiso 1 1 calc R U . . .
H77B H 0.988867 0.036207 0.610322 0.220 Uiso 1 1 calc R U . . .
H77C H 0.980209 0.094252 0.547410 0.220 Uiso 1 1 calc R U . . .


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

loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 O3 1.243(7) . ?
C1 O4 1.243(8) . ?
C1 C2 1.510(10) . ?
C2 H2A 0.9800 . ?
C2 H2B 0.9800 . ?
C2 H2C 0.9800 . ?
C3 O1 1.220(7) . ?
C3 O2 1.288(7) . ?
C3 C4 1.468(9) . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 N1 1.326(7) . ?
C5 N2 1.344(7) . ?
C5 H5 0.9500 . ?
C6 C7 1.363(8) . ?
C6 N1 1.365(8) . ?
C6 H6 0.9500 . ?
C7 N2 1.356(7) . ?
C7 H7 0.9500 . ?
C8 N2 1.468(7) . ?
C8 C9 1.523(8) . ?
C8 H8A 0.9900 . ?
C8 H8B 0.9900 . ?
C9 C10 1.368(8) . ?
C9 C14 1.409(7) . ?
C10 C11 1.390(9) . ?
C10 H10 0.9500 . ?
C11 C12 1.393(8) . ?
C11 H11 0.9500 . ?
C12 C13 1.396(8) . ?
C12 H12 0.9500 . ?
C13 C14 1.385(8) . ?
C13 C15 1.506(7) . ?
C14 H14 0.9500 . ?
C15 N3 1.475(7) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C16 N3 1.474(7) . ?
C16 C17 1.510(7) . ?
C16 H16A 0.9900 . ?
C16 H16B 0.9900 . ?
C17 C22 1.382(8) . ?
C17 C18 1.397(8) . ?
C18 C19 1.384(8) . ?
C18 H18 0.9500 . ?
C19 C20 1.386(9) . ?
C19 C23 1.526(8) . ?
C20 C21 1.373(8) . ?
C20 H20 0.9500 . ?
C21 C22 1.394(8) . ?
C21 H21 0.9500 . ?
C22 H22 0.9500 . ?
C23 N4 1.460(8) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C24 N5 1.312(8) . ?
C24 N4 1.354(7) . ?
C24 H24 0.9500 . ?
C25 C26 1.357(10) . ?
C25 N4 1.370(9) . ?
C25 H25 0.9500 . ?
C26 N5 1.401(8) . ?
C26 H26 0.9500 . ?
C27 N3 1.491(7) . ?
C27 C28 1.504(8) . ?
C27 H27A 0.9900 . ?
C27 H27B 0.9900 . ?
C28 C33 1.373(9) . ?
C28 C29 1.398(8) . ?
C29 C30 1.384(9) . ?
C29 H29 0.9500 . ?
C30 C31 1.384(10) . ?
C30 H30 0.9500 . ?
C31 C32 1.390(9) . ?
C31 H31 0.9500 . ?
C32 C33 1.412(9) . ?
C32 C34 1.497(9) . ?
C33 H33 0.9500 . ?
C34 N6 1.477(8) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C35 C37 1.340(9) . ?
C35 N6 1.365(8) . ?
C35 H35 0.9500 . ?
C36 N7 1.335(7) . ?
C36 N6 1.338(8) . ?
C36 H36 0.9500 . ?
C37 N7 1.369(8) . ?
C37 H37 0.9500 . ?
C39 O8 1.247(9) . ?
C39 O7 1.279(8) . ?
C39 C40 1.510(11) . ?
C40 H40A 0.9800 . ?
C40 H40B 0.9800 . ?
C40 H40C 0.9800 . ?
C41 N8 1.314(7) . ?
C41 N9 1.341(7) . ?
C41 H41 0.9500 . ?
C42 C43 1.340(8) . ?
C42 N8 1.371(7) . ?
C42 H42 0.9500 . ?
C43 N9 1.365(7) . ?
C43 H43 0.9500 . ?
C44 N9 1.463(7) . ?
C44 C46 1.499(8) . ?
C44 H44A 0.9900 . ?
C44 H44B 0.9900 . ?
C45 C46 1.389(8) . ?
C45 C50 1.396(8) . ?
C45 H45 0.9500 . ?
C46 C47 1.397(7) . ?
C47 C48 1.368(8) . ?
C47 H47 0.9500 . ?
C48 C49 1.398(8) . ?
C48 C51 1.508(7) . ?
C49 C50 1.376(8) . ?
C49 H49 0.9500 . ?
C50 H50 0.9500 . ?
C51 N10 1.459(7) . ?
C51 H51A 0.9900 . ?
C51 H51B 0.9900 . ?
C52 N10 1.476(8) . ?
C52 C53 1.486(8) . ?
C52 H52A 0.9900 . ?
C52 H52B 0.9900 . ?
C53 C54 1.380(8) . ?
C53 C58 1.392(8) . ?
C54 C55 1.382(8) . ?
C54 H54 0.9500 . ?
C55 C56 1.382(8) . ?
C55 C59 1.511(9) . ?
C56 C57 1.389(9) . ?
C56 H56 0.9500 . ?
C57 C58 1.381(8) . ?
C57 H57 0.9500 . ?
C58 H58 0.9500 . ?
C59 N11 1.445(7) . ?
C59 H59A 0.9900 . ?
C59 H59B 0.9900 . ?
C60 C61 1.341(8) . ?
C60 N11 1.381(7) . ?
C60 H60 0.9500 . ?
N12 C62 1.317(8) . ?
N12 C61 1.366(7) . ?
N12 Cd1 2.300(5) 1_666 ?
C62 N11 1.353(7) . ?
C62 H62 0.9500 . ?
C63 N10 1.457(7) . ?
C63 C64 1.513(10) . ?
C63 H63A 0.9900 . ?
C63 H63B 0.9900 . ?
C64 C69 1.381(10) . ?
C64 C65 1.383(10) . ?
C65 C66 1.397(12) . ?
C65 H65 0.9500 . ?
C66 C67 1.348(13) . ?
C66 H66 0.9500 . ?
C67 C68 1.384(12) . ?
C67 H67 0.9500 . ?
C68 C69 1.397(10) . ?
C68 C70 1.516(12) . ?
C69 H69 0.9500 . ?
C70 N13 1.464(10) . ?
C70 H70A 0.9900 . ?
C70 H70B 0.9900 . ?
N13 C71B 1.252(15) . ?
N13 C75A 1.369(16) . ?
N13 C71A 1.405(12) . ?
N13 C75B 1.502(18) . ?
N14A C71A 1.369(8) . ?
N14A C74A 1.382(8) . ?
C71A H71A 0.9500 . ?
C74A C75A 1.377(8) . ?
C74A H74A 0.9500 . ?
C75A H75A 0.9500 . ?
C71B N14B 1.360(16) . ?
C71B H71B 0.9500 . ?
C74B C75B 1.339(15) . ?
C74B N14B 1.353(14) . ?
C74B H74B 0.9500 . ?
C75B H75B 0.9500 . ?
C76 O5 1.080(9) . ?
C76 O6 1.162(10) . ?
C76 C77 1.531(13) . ?
C76 Cd2 2.748(6) . ?
Cd1 N1 2.305(5) . ?
Cd1 O3 2.327(5) . ?
Cd1 N5 2.348(5) 2_565 ?
Cd1 O1 2.386(6) . ?
Cd1 O2 2.573(4) . ?
Cd2 N8 2.197(5) . ?
Cd2 N7 2.245(5) . ?
Cd2 O7 2.250(6) . ?
Cd2 O6 2.319(8) . ?
Cd2 O8 2.492(5) . ?
Cd2 O5 2.568(6) . ?
C61 H61 0.9500 . ?
C77 H77A 0.9800 . ?
C77 H77B 0.9800 . ?
C77 H77C 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
O3 C1 O4 123.1(7) . . ?
O3 C1 C2 117.7(7) . . ?
O4 C1 C2 119.2(7) . . ?
C1 C2 H2A 109.5 . . ?
C1 C2 H2B 109.5 . . ?
H2A C2 H2B 109.5 . . ?
C1 C2 H2C 109.5 . . ?
H2A C2 H2C 109.5 . . ?
H2B C2 H2C 109.5 . . ?
O1 C3 O2 120.4(6) . . ?
O1 C3 C4 120.0(7) . . ?
O2 C3 C4 119.4(6) . . ?
C3 C4 H4A 109.5 . . ?
C3 C4 H4B 109.5 . . ?
H4A C4 H4B 109.5 . . ?
C3 C4 H4C 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
N1 C5 N2 111.6(5) . . ?
N1 C5 H5 124.2 . . ?
N2 C5 H5 124.2 . . ?
C7 C6 N1 109.9(6) . . ?
C7 C6 H6 125.1 . . ?
N1 C6 H6 125.1 . . ?
N2 C7 C6 106.3(5) . . ?
N2 C7 H7 126.8 . . ?
C6 C7 H7 126.8 . . ?
N2 C8 C9 110.7(4) . . ?
N2 C8 H8A 109.5 . . ?
C9 C8 H8A 109.5 . . ?
N2 C8 H8B 109.5 . . ?
C9 C8 H8B 109.5 . . ?
H8A C8 H8B 108.1 . . ?
C10 C9 C14 119.2(6) . . ?
C10 C9 C8 121.8(5) . . ?
C14 C9 C8 119.0(6) . . ?
C9 C10 C11 121.1(6) . . ?
C9 C10 H10 119.5 . . ?
C11 C10 H10 119.5 . . ?
C10 C11 C12 119.6(7) . . ?
C10 C11 H11 120.2 . . ?
C12 C11 H11 120.2 . . ?
C11 C12 C13 120.2(6) . . ?
C11 C12 H12 119.9 . . ?
C13 C12 H12 119.9 . . ?
C14 C13 C12 119.3(5) . . ?
C14 C13 C15 118.5(6) . . ?
C12 C13 C15 122.2(5) . . ?
C13 C14 C9 120.6(6) . . ?
C13 C14 H14 119.7 . . ?
C9 C14 H14 119.7 . . ?
N3 C15 C13 113.0(5) . . ?
N3 C15 H15A 109.0 . . ?
C13 C15 H15A 109.0 . . ?
N3 C15 H15B 109.0 . . ?
C13 C15 H15B 109.0 . . ?
H15A C15 H15B 107.8 . . ?
N3 C16 C17 114.6(5) . . ?
N3 C16 H16A 108.6 . . ?
C17 C16 H16A 108.6 . . ?
N3 C16 H16B 108.6 . . ?
C17 C16 H16B 108.6 . . ?
H16A C16 H16B 107.6 . . ?
C22 C17 C18 119.3(5) . . ?
C22 C17 C16 123.1(5) . . ?
C18 C17 C16 117.5(5) . . ?
C19 C18 C17 120.4(6) . . ?
C19 C18 H18 119.8 . . ?
C17 C18 H18 119.8 . . ?
C18 C19 C20 119.7(6) . . ?
C18 C19 C23 118.6(6) . . ?
C20 C19 C23 121.7(5) . . ?
C21 C20 C19 120.2(5) . . ?
C21 C20 H20 119.9 . . ?
C19 C20 H20 119.9 . . ?
C20 C21 C22 120.3(6) . . ?
C20 C21 H21 119.9 . . ?
C22 C21 H21 119.9 . . ?
C17 C22 C21 120.0(6) . . ?
C17 C22 H22 120.0 . . ?
C21 C22 H22 120.0 . . ?
N4 C23 C19 111.9(5) . . ?
N4 C23 H23A 109.2 . . ?
C19 C23 H23A 109.2 . . ?
N4 C23 H23B 109.2 . . ?
C19 C23 H23B 109.2 . . ?
H23A C23 H23B 107.9 . . ?
N5 C24 N4 110.9(6) . . ?
N5 C24 H24 124.6 . . ?
N4 C24 H24 124.6 . . ?
C26 C25 N4 106.7(6) . . ?
C26 C25 H25 126.6 . . ?
N4 C25 H25 126.6 . . ?
C25 C26 N5 108.5(7) . . ?
C25 C26 H26 125.8 . . ?
N5 C26 H26 125.8 . . ?
N3 C27 C28 111.4(5) . . ?
N3 C27 H27A 109.4 . . ?
C28 C27 H27A 109.4 . . ?
N3 C27 H27B 109.4 . . ?
C28 C27 H27B 109.4 . . ?
H27A C27 H27B 108.0 . . ?
C33 C28 C29 118.4(6) . . ?
C33 C28 C27 121.9(5) . . ?
C29 C28 C27 119.6(6) . . ?
C30 C29 C28 120.7(7) . . ?
C30 C29 H29 119.6 . . ?
C28 C29 H29 119.6 . . ?
C31 C30 C29 120.1(6) . . ?
C31 C30 H30 119.9 . . ?
C29 C30 H30 119.9 . . ?
C30 C31 C32 120.8(6) . . ?
C30 C31 H31 119.6 . . ?
C32 C31 H31 119.6 . . ?
C31 C32 C33 117.8(7) . . ?
C31 C32 C34 120.4(6) . . ?
C33 C32 C34 121.7(6) . . ?
C28 C33 C32 122.1(6) . . ?
C28 C33 H33 118.9 . . ?
C32 C33 H33 118.9 . . ?
N6 C34 C32 113.0(5) . . ?
N6 C34 H34A 109.0 . . ?
C32 C34 H34A 109.0 . . ?
N6 C34 H34B 109.0 . . ?
C32 C34 H34B 109.0 . . ?
H34A C34 H34B 107.8 . . ?
C37 C35 N6 106.9(6) . . ?
C37 C35 H35 126.6 . . ?
N6 C35 H35 126.6 . . ?
N7 C36 N6 110.5(6) . . ?
N7 C36 H36 124.7 . . ?
N6 C36 H36 124.7 . . ?
C35 C37 N7 109.6(6) . . ?
C35 C37 H37 125.2 . . ?
N7 C37 H37 125.2 . . ?
O8 C39 O7 119.2(8) . . ?
O8 C39 C40 121.6(7) . . ?
O7 C39 C40 119.1(8) . . ?
C39 C40 H40A 109.5 . . ?
C39 C40 H40B 109.5 . . ?
H40A C40 H40B 109.5 . . ?
C39 C40 H40C 109.5 . . ?
H40A C40 H40C 109.5 . . ?
H40B C40 H40C 109.5 . . ?
N8 C41 N9 111.3(5) . . ?
N8 C41 H41 124.4 . . ?
N9 C41 H41 124.4 . . ?
C43 C42 N8 109.6(5) . . ?
C43 C42 H42 125.2 . . ?
N8 C42 H42 125.2 . . ?
C42 C43 N9 106.6(5) . . ?
C42 C43 H43 126.7 . . ?
N9 C43 H43 126.7 . . ?
N9 C44 C46 114.2(5) . . ?
N9 C44 H44A 108.7 . . ?
C46 C44 H44A 108.7 . . ?
N9 C44 H44B 108.7 . . ?
C46 C44 H44B 108.7 . . ?
H44A C44 H44B 107.6 . . ?
C46 C45 C50 120.6(6) . . ?
C46 C45 H45 119.7 . . ?
C50 C45 H45 119.7 . . ?
C45 C46 C47 118.8(6) . . ?
C45 C46 C44 120.7(5) . . ?
C47 C46 C44 120.5(6) . . ?
C48 C47 C46 121.0(6) . . ?
C48 C47 H47 119.5 . . ?
C46 C47 H47 119.5 . . ?
C47 C48 C49 119.7(5) . . ?
C47 C48 C51 120.9(6) . . ?
C49 C48 C51 119.4(6) . . ?
C50 C49 C48 120.3(6) . . ?
C50 C49 H49 119.8 . . ?
C48 C49 H49 119.8 . . ?
C49 C50 C45 119.6(6) . . ?
C49 C50 H50 120.2 . . ?
C45 C50 H50 120.2 . . ?
N10 C51 C48 112.5(5) . . ?
N10 C51 H51A 109.1 . . ?
C48 C51 H51A 109.1 . . ?
N10 C51 H51B 109.1 . . ?
C48 C51 H51B 109.1 . . ?
H51A C51 H51B 107.8 . . ?
N10 C52 C53 113.8(5) . . ?
N10 C52 H52A 108.8 . . ?
C53 C52 H52A 108.8 . . ?
N10 C52 H52B 108.8 . . ?
C53 C52 H52B 108.8 . . ?
H52A C52 H52B 107.7 . . ?
C54 C53 C58 117.2(6) . . ?
C54 C53 C52 121.6(5) . . ?
C58 C53 C52 121.1(6) . . ?
C53 C54 C55 123.2(6) . . ?
C53 C54 H54 118.4 . . ?
C55 C54 H54 118.4 . . ?
C56 C55 C54 118.2(6) . . ?
C56 C55 C59 123.9(6) . . ?
C54 C55 C59 117.8(5) . . ?
C55 C56 C57 120.5(6) . . ?
C55 C56 H56 119.8 . . ?
C57 C56 H56 119.8 . . ?
C58 C57 C56 119.7(6) . . ?
C58 C57 H57 120.2 . . ?
C56 C57 H57 120.2 . . ?
C57 C58 C53 121.3(6) . . ?
C57 C58 H58 119.4 . . ?
C53 C58 H58 119.4 . . ?
N11 C59 C55 115.3(5) . . ?
N11 C59 H59A 108.4 . . ?
C55 C59 H59A 108.4 . . ?
N11 C59 H59B 108.4 . . ?
C55 C59 H59B 108.4 . . ?
H59A C59 H59B 107.5 . . ?
C61 C60 N11 106.7(5) . . ?
C61 C60 H60 126.7 . . ?
N11 C60 H60 126.7 . . ?
C62 N12 C61 105.9(5) . . ?
C62 N12 Cd1 122.5(4) . 1_666 ?
C61 N12 Cd1 130.6(4) . 1_666 ?
N12 C62 N11 111.3(5) . . ?
N12 C62 H62 124.3 . . ?
N11 C62 H62 124.3 . . ?
N10 C63 C64 112.4(5) . . ?
N10 C63 H63A 109.1 . . ?
C64 C63 H63A 109.1 . . ?
N10 C63 H63B 109.1 . . ?
C64 C63 H63B 109.1 . . ?
H63A C63 H63B 107.9 . . ?
C69 C64 C65 118.5(8) . . ?
C69 C64 C63 119.1(6) . . ?
C65 C64 C63 122.4(8) . . ?
C64 C65 C66 120.8(9) . . ?
C64 C65 H65 119.6 . . ?
C66 C65 H65 119.6 . . ?
C67 C66 C65 120.1(9) . . ?
C67 C66 H66 120.0 . . ?
C65 C66 H66 120.0 . . ?
C66 C67 C68 120.5(9) . . ?
C66 C67 H67 119.8 . . ?
C68 C67 H67 119.8 . . ?
C67 C68 C69 119.5(9) . . ?
C67 C68 C70 121.2(9) . . ?
C69 C68 C70 119.2(8) . . ?
C64 C69 C68 120.6(8) . . ?
C64 C69 H69 119.7 . . ?
C68 C69 H69 119.7 . . ?
N13 C70 C68 112.8(7) . . ?
N13 C70 H70A 109.0 . . ?
C68 C70 H70A 109.0 . . ?
N13 C70 H70B 109.0 . . ?
C68 C70 H70B 109.0 . . ?
H70A C70 H70B 107.8 . . ?
C75A N13 C71A 101.4(10) . . ?
C71B N13 C70 144.3(12) . . ?
C75A N13 C70 142.6(9) . . ?
C71A N13 C70 114.9(8) . . ?
C71B N13 C75B 107.5(12) . . ?
C70 N13 C75B 107.9(9) . . ?
C71A N14A C74A 102.6 . . ?
N14A C71A N13 113.5(7) . . ?
N14A C71A H71A 123.3 . . ?
N13 C71A H71A 123.3 . . ?
C75A C74A N14A 107.4 . . ?
C75A C74A H74A 126.3 . . ?
N14A C74A H74A 126.3 . . ?
N13 C75A C74A 109.9(6) . . ?
N13 C75A H75A 125.0 . . ?
C74A C75A H75A 125.0 . . ?
N13 C71B N14B 110.0(16) . . ?
N13 C71B H71B 125.0 . . ?
N14B C71B H71B 125.0 . . ?
C75B C74B N14B 108.0(16) . . ?
C75B C74B H74B 126.0 . . ?
N14B C74B H74B 126.0 . . ?
C74B C75B N13 104.2(14) . . ?
C74B C75B H75B 127.9 . . ?
N13 C75B H75B 127.9 . . ?
C74B N14B C71B 109.1(15) . . ?
O5 C76 O6 124.5(8) . . ?
O5 C76 C77 116.8(10) . . ?
O6 C76 C77 117.5(10) . . ?
O5 C76 Cd2 69.1(5) . . ?
O6 C76 Cd2 56.5(5) . . ?
C77 C76 Cd2 174.0(8) . . ?
N12 Cd1 N1 101.80(17) 1_444 . ?
N12 Cd1 O3 129.94(17) 1_444 . ?
N1 Cd1 O3 88.87(17) . . ?
N12 Cd1 N5 90.45(18) 1_444 2_565 ?
N1 Cd1 N5 167.74(17) . 2_565 ?
O3 Cd1 N5 83.62(18) . 2_565 ?
N12 Cd1 O1 83.51(17) 1_444 . ?
N1 Cd1 O1 94.01(19) . . ?
O3 Cd1 O1 145.05(17) . . ?
N5 Cd1 O1 86.7(2) 2_565 . ?
N12 Cd1 O2 135.18(17) 1_444 . ?
N1 Cd1 O2 87.20(15) . . ?
O3 Cd1 O2 93.59(17) . . ?
N5 Cd1 O2 83.62(16) 2_565 . ?
O1 Cd1 O2 51.89(16) . . ?
N8 Cd2 N7 113.81(19) . . ?
N8 Cd2 O7 110.5(2) . . ?
N7 Cd2 O7 116.5(2) . . ?
N8 Cd2 O6 103.1(3) . . ?
N7 Cd2 O6 123.9(3) . . ?
O7 Cd2 O6 85.3(3) . . ?
N8 Cd2 O8 84.50(17) . . ?
N7 Cd2 O8 87.3(2) . . ?
O7 Cd2 O8 54.44(19) . . ?
O6 Cd2 O8 138.5(3) . . ?
N8 Cd2 O5 95.2(2) . . ?
N7 Cd2 O5 87.1(2) . . ?
O7 Cd2 O5 131.0(2) . . ?
O6 Cd2 O5 47.6(3) . . ?
O8 Cd2 O5 173.8(2) . . ?
N8 Cd2 C76 102.4(2) . . ?
N7 Cd2 C76 103.9(2) . . ?
O7 Cd2 C76 108.3(2) . . ?
O6 Cd2 C76 24.7(2) . . ?
O8 Cd2 C76 162.7(2) . . ?
O5 Cd2 C76 23.1(2) . . ?
C5 N1 C6 105.0(5) . . ?
C5 N1 Cd1 128.2(4) . . ?
C6 N1 Cd1 126.5(4) . . ?
C5 N2 C7 107.1(5) . . ?
C5 N2 C8 126.4(5) . . ?
C7 N2 C8 126.0(5) . . ?
C16 N3 C15 108.1(4) . . ?
C16 N3 C27 108.9(4) . . ?
C15 N3 C27 109.4(4) . . ?
C24 N4 C25 107.6(6) . . ?
C24 N4 C23 124.7(6) . . ?
C25 N4 C23 127.6(6) . . ?
C24 N5 C26 106.3(6) . . ?
C24 N5 Cd1 120.2(4) . 2_565 ?
C26 N5 Cd1 133.6(5) . 2_565 ?
C36 N6 C35 107.4(5) . . ?
C36 N6 C34 126.5(5) . . ?
C35 N6 C34 126.2(6) . . ?
C36 N7 C37 105.6(6) . . ?
C36 N7 Cd2 128.7(5) . . ?
C37 N7 Cd2 125.7(4) . . ?
C41 N8 C42 105.6(5) . . ?
C41 N8 Cd2 126.9(4) . . ?
C42 N8 Cd2 127.3(4) . . ?
C41 N9 C43 106.9(5) . . ?
C41 N9 C44 125.7(5) . . ?
C43 N9 C44 127.3(5) . . ?
C63 N10 C51 111.4(5) . . ?
C63 N10 C52 112.2(5) . . ?
C51 N10 C52 110.6(5) . . ?
C62 N11 C60 106.1(5) . . ?
C62 N11 C59 126.0(5) . . ?
C60 N11 C59 127.8(5) . . ?
C60 C61 N12 110.0(5) . . ?
C60 C61 H61 125.0 . . ?
N12 C61 H61 125.0 . . ?
C3 O1 Cd1 99.2(4) . . ?
C3 O2 Cd1 88.5(3) . . ?
C1 O3 Cd1 102.0(4) . . ?
C76 O5 Cd2 87.8(6) . . ?
C76 O6 Cd2 98.8(6) . . ?
C39 O7 Cd2 98.2(5) . . ?
C39 O8 Cd2 87.7(4) . . ?
C76 C77 H77A 109.5 . . ?
C76 C77 H77B 109.5 . . ?
H77A C77 H77B 109.5 . . ?
C76 C77 H77C 109.5 . . ?
H77A C77 H77C 109.5 . . ?
H77B C77 H77C 109.5 . . ?

_refine_diff_density_max         0.979
_refine_diff_density_min         -0.829
_refine_diff_density_rms         0.110



