#------------------------------------------------------------------------------
#$Date: 2022-02-20 01:49:19 +0200 (Sun, 20 Feb 2022) $
#$Revision: 273044 $
#$URL: file:///home/coder/svn-repositories/cod/cif/7/70/95/7709582.cif $
#------------------------------------------------------------------------------
#
# This file is available in the Crystallography Open Database (COD),
# http://www.crystallography.net/
#
# All data on this site have been placed in the public domain by the
# contributors.
#
data_7709582
loop_
_publ_author_name
'Xue, Yujie'
'Wang, Jijiang'
'Shi, Yalei'
'Xu, Wenhua'
'Zhao, Yanxia'
'Wu, Biao'
'Yang, Xiao-Juan'
_publ_section_title
;
 Assembly of metallo-macrocycles through reductive C--C coupling of
 alkylnitriles by an Mg--Mg-bonded compound
;
_journal_name_full               'Dalton Transactions'
_journal_paper_doi               10.1039/D2DT00181K
_journal_year                    2022
_chemical_formula_moiety         'C132 H207 K3 Mg3 N12 O6'
_chemical_formula_sum            'C132 H207 K3 Mg3 N12 O6'
_chemical_formula_weight         2248.31
_space_group_crystal_system      monoclinic
_space_group_IT_number           9
_space_group_name_Hall           'C -2yc'
_space_group_name_H-M_alt        'C 1 c 1'
_atom_sites_solution_hydrogens   geom
_audit_creation_date             2021-11-01
_audit_creation_method
;
Olex2 1.2
(compiled 2018.05.29 svn.r3508 for OlexSys, GUI svn.r5506)
;
_audit_update_record
;
2021-11-15 deposited with the CCDC.	2022-02-14 downloaded from the CCDC.
;
_cell_angle_alpha                90
_cell_angle_beta                 94.340(17)
_cell_angle_gamma                90
_cell_formula_units_Z            4
_cell_length_a                   29.600(15)
_cell_length_b                   21.925(11)
_cell_length_c                   22.450(11)
_cell_measurement_reflns_used    9962
_cell_measurement_temperature    196(2)
_cell_measurement_theta_max      23.53
_cell_measurement_theta_min      2.28
_cell_volume                     14528(13)
_computing_cell_refinement       'SAINT V8.38A (?, 2016)'
_computing_data_reduction        'SAINT V8.38A (?, 2016)'
_computing_molecular_graphics    'Olex2 (Dolomanov et al., 2009)'
_computing_publication_material  'Olex2 (Dolomanov et al., 2009)'
_computing_structure_refinement  'XL (Sheldrick, 2008)'
_diffrn_ambient_temperature      195.99
_diffrn_measured_fraction_theta_full 0.999
_diffrn_measured_fraction_theta_max 0.999
_diffrn_measurement_device_type  'Bruker APEX-II CCD'
_diffrn_measurement_method       'φ and ω scans'
_diffrn_radiation_type           MoK\a
_diffrn_radiation_wavelength     0.71073
_diffrn_reflns_av_R_equivalents  0.0603
_diffrn_reflns_av_unetI/netI     0.0602
_diffrn_reflns_Laue_measured_fraction_full 0.999
_diffrn_reflns_Laue_measured_fraction_max 0.999
_diffrn_reflns_limit_h_max       35
_diffrn_reflns_limit_h_min       -33
_diffrn_reflns_limit_k_max       26
_diffrn_reflns_limit_k_min       -26
_diffrn_reflns_limit_l_max       26
_diffrn_reflns_limit_l_min       -26
_diffrn_reflns_number            99880
_diffrn_reflns_point_group_measured_fraction_full 0.999
_diffrn_reflns_point_group_measured_fraction_max 0.999
_diffrn_reflns_theta_full        25.000
_diffrn_reflns_theta_max         25.000
_diffrn_reflns_theta_min         2.314
_diffrn_standards_number         0
_exptl_absorpt_coefficient_mu    0.158
_exptl_absorpt_correction_T_max  0.7452
_exptl_absorpt_correction_T_min  0.6718
_exptl_absorpt_correction_type   multi-scan
_exptl_absorpt_process_details
;
SADABS-2016/2 (Bruker,2016/2) was used for absorption correction.
wR2(int) was 0.1291 before and 0.0788 after correction.
The Ratio of minimum to maximum transmission is 0.9015.
The λ/2 correction factor is Not present.
;
_exptl_crystal_colour            Yellow
_exptl_crystal_density_diffrn    1.028
_exptl_crystal_density_meas      ?
_exptl_crystal_description       Block
_exptl_crystal_F_000             4896
_exptl_crystal_size_max          0.56
_exptl_crystal_size_mid          0.45
_exptl_crystal_size_min          0.36
_refine_diff_density_max         0.656
_refine_diff_density_min         -0.480
_refine_diff_density_rms         0.054
_refine_ls_abs_structure_details
;
 Refined as an inversion twin.
;
_refine_ls_abs_structure_Flack   0.03(6)
_refine_ls_extinction_method     none
_refine_ls_goodness_of_fit_ref   1.041
_refine_ls_hydrogen_treatment    constr
_refine_ls_matrix_type           full
_refine_ls_number_parameters     1424
_refine_ls_number_reflns         24405
_refine_ls_number_restraints     23
_refine_ls_restrained_S_all      1.045
_refine_ls_R_factor_all          0.1072
_refine_ls_R_factor_gt           0.0774
_refine_ls_shift/su_max          0.011
_refine_ls_shift/su_mean         0.000
_refine_ls_structure_factor_coef Fsqd
_refine_ls_weighting_details
'w=1/[σ²(Fo²)+(0.1582P)²] where P=(Fo²+2Fc²)/3'
_refine_ls_weighting_scheme      calc
_refine_ls_wR_factor_gt          0.2141
_refine_ls_wR_factor_ref         0.2373
_reflns_Friedel_coverage         0.999
_reflns_Friedel_fraction_full    0.999
_reflns_Friedel_fraction_max     0.999
_reflns_number_gt                17059
_reflns_number_total             24405
_reflns_threshold_expression     'I > 2σ(I)'
_cod_data_source_file            d2dt00181k3.cif
_cod_data_source_block           1_a_sq
_cod_depositor_comments
;
The following automatic conversions were performed:

data item '_exptl_crystal_density_meas' value 'not measured' was
changed to '?' -- the value is perceived as not measured.

Automatic conversion script
Id: cif_fix_values 7556 2019-12-06 15:28:31Z antanas 
;
_cod_original_cell_volume        14527(12)
_cod_database_code               7709582
_shelx_shelxl_version_number     2014/7
_shelx_space_group_comment
;
The symmetry employed for this shelxl refinement is uniquely defined
by the following loop, which should always be used as a source of
symmetry information in preference to the above space-group names.
They are only intended as comments.
;
_shelx_estimated_absorpt_t_max   0.945
_shelx_estimated_absorpt_t_min   0.917
_olex2_refinement_description
;
1. Twinned data refinement
 Scales: 0.97(6)
 0.03(6)
2. Fixed Uiso
 At 1.2 times of:
  All C(H) groups, All C(H,H) groups, All N(H) groups
 At 1.5 times of:
  All C(H,H,H) groups
3. Restrained distances
 C114-C115
 1.54 with sigma of 0.02
 C15-C14
 1.54 with sigma of 0.02
4. Rigid bond restraints
 C114, C115
 with sigma for 1-2 distances of 0.001 and sigma for 1-3 distances of 0.002
5. Uiso/Uaniso restraints and constraints
Uanis(C72) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C117) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C84) \\sim Ueq: with sigma of 0.01 and sigma for terminal atoms of 0.02
Uanis(C75) = Uanis(C76)
Uanis(C15) = Uanis(C16)
Uanis(C117) = Uanis(C118)
6.a Ternary CH refined with riding coordinates:
 C43(H43), C46(H46), C55(H55), C58(H58), C67(H67), C70(H70), C79(H79),
 C82(H82), C91(H91), C94(H94), C103(H103), C106(H106)
6.b Secondary CH2 refined with riding coordinates:
 C14(H14A,H14B), C15(H15A,H15B), C18(H18A,H18B), C22(H22A,H22B), C23(H23A,
 H23B), C26(H26A,H26B), C30(H30A,H30B), C31(H31A,H31B), C34(H34A,H34B),
 C109(H10M,H10N), C110(H11D,H11E), C111(H11F,H11G), C112(H11H,H11I), C113(H11J,
 H11K), C114(H11L,H11M), C115(H11N,H11O), C116(H11P,H11Q), C117(H11R,H11S),
 C118(H11T,H11U), C119(H11V,H11W), C120(H12D,H12E), C121(H12F,H12G), C122(H12H,
 H12I), C123(H12J,H12K), C124(H12L,H12M), C125(H12N,H12O), C126(H12P,H12Q),
 C127(H12R,H12S), C128(H12T,H12U), C129(H12V,H12W), C130(H13D,H13E), C131(H13F,
 H13G), C132(H13H,H13I)
6.c Aromatic/amide H refined with riding coordinates:
 C39(H39), C40(H40), C41(H41), C51(H51), C52(H52), C53(H53), C63(H63),
 C64(H64), C65(H65), C75(H75), C76(H76), C77(H77), C87(H87), C88(H88), C89(H89),
  C99(H99), C100(H100), C101(H101), N7(H7), N9(H9), N11(H11)
6.d Idealised Me refined as rotating group:
 C3(H3A,H3B,H3C), C4(H4A,H4B,H4C), C7(H7A,H7B,H7C), C8(H8A,H8B,H8C), C11(H11A,
 H11B,H11C), C12(H12A,H12B,H12C), C13(H13A,H13B,H13C), C17(H17A,H17B,H17C),
 C21(H21A,H21B,H21C), C25(H25A,H25B,H25C), C29(H29A,H29B,H29C), C33(H33A,H33B,
 H33C), C44(H44A,H44B,H44C), C45(H45A,H45B,H45C), C47(H47A,H47B,H47C), C48(H48A,
 H48B,H48C), C56(H56A,H56B,H56C), C57(H57A,H57B,H57C), C59(H59A,H59B,H59C),
 C60(H60A,H60B,H60C), C68(H68A,H68B,H68C), C69(H69A,H69B,H69C), C71(H71A,H71B,
 H71C), C72(H72A,H72B,H72C), C80(H80A,H80B,H80C), C81(H81A,H81B,H81C), C83(H83A,
 H83B,H83C), C84(H84A,H84B,H84C), C92(H92A,H92B,H92C), C93(H93A,H93B,H93C),
 C95(H95A,H95B,H95C), C96(H96A,H96B,H96C), C104(H10A,H10B,H10C), C105(H10D,H10E,
 H10F), C107(H10G,H10H,H10I), C108(H10J,H10K,H10L)
;
_olex2_submission_special_instructions 'No special instructions were received'
loop_
_space_group_symop_operation_xyz
'x, y, z'
'x, -y, z+1/2'
'x+1/2, y+1/2, z'
'x+1/2, -y+1/2, z+1/2'
loop_
_atom_site_label
_atom_site_type_symbol
_atom_site_fract_x
_atom_site_fract_y
_atom_site_fract_z
_atom_site_U_iso_or_equiv
_atom_site_adp_type
_atom_site_occupancy
_atom_site_site_symmetry_order
_atom_site_calc_flag
_atom_site_refinement_flags_posn
_atom_site_refinement_flags_adp
_atom_site_refinement_flags_occupancy
_atom_site_disorder_assembly
_atom_site_disorder_group
C1 C 0.23341(19) 0.5592(3) 0.3493(3) 0.0577(15) Uani 1 1 d . . . . .
C2 C 0.2373(2) 0.5961(3) 0.3020(3) 0.0573(15) Uani 1 1 d . . . . .
C3 C 0.1990(2) 0.5067(3) 0.3495(4) 0.0722(18) Uani 1 1 d . . . . .
H3A H 0.1692 0.5212 0.3334 0.108 Uiso 1 1 calc GR . . . .
H3B H 0.1969 0.4922 0.3905 0.108 Uiso 1 1 calc GR . . . .
H3C H 0.2088 0.4732 0.3247 0.108 Uiso 1 1 calc GR . . . .
C4 C 0.2078(2) 0.5896(3) 0.2437(3) 0.0663(17) Uani 1 1 d . . . . .
H4A H 0.1828 0.5614 0.2496 0.100 Uiso 1 1 calc GR . . . .
H4B H 0.2261 0.5737 0.2126 0.100 Uiso 1 1 calc GR . . . .
H4C H 0.1955 0.6296 0.2315 0.100 Uiso 1 1 calc GR . . . .
C5 C 0.4388(2) 0.9822(3) 0.7051(3) 0.0599(15) Uani 1 1 d . . . . .
C6 C 0.4320(2) 1.0199(3) 0.6580(3) 0.0655(17) Uani 1 1 d . . . . .
C7 C 0.4387(3) 1.0051(4) 0.7684(3) 0.086(2) Uani 1 1 d . . . . .
H7A H 0.4521 0.9741 0.7959 0.128 Uiso 1 1 calc GR . . . .
H7B H 0.4075 1.0132 0.7779 0.128 Uiso 1 1 calc GR . . . .
H7C H 0.4565 1.0427 0.7727 0.128 Uiso 1 1 calc GR . . . .
C8 C 0.4218(4) 1.0887(4) 0.6626(5) 0.104(3) Uani 1 1 d . . . . .
H8A H 0.3894 1.0945 0.6674 0.156 Uiso 1 1 calc GR . . . .
H8B H 0.4298 1.1093 0.6262 0.156 Uiso 1 1 calc GR . . . .
H8C H 0.4395 1.1059 0.6972 0.156 Uiso 1 1 calc GR . . . .
C9 C 0.67866(19) 0.6377(3) 0.3547(3) 0.0584(15) Uani 1 1 d . . . . .
C10 C 0.67925(19) 0.5981(3) 0.4010(3) 0.0580(14) Uani 1 1 d . . . . .
C11 C 0.7189(2) 0.6469(4) 0.3172(3) 0.0745(18) Uani 1 1 d . . . . .
H11A H 0.7422 0.6710 0.3399 0.112 Uiso 1 1 calc GR . . . .
H11B H 0.7090 0.6686 0.2803 0.112 Uiso 1 1 calc GR . . . .
H11C H 0.7315 0.6072 0.3072 0.112 Uiso 1 1 calc GR . . . .
C12 C 0.7199(2) 0.5572(3) 0.4198(4) 0.0717(18) Uani 1 1 d . . . . .
H12A H 0.7274 0.5321 0.3858 0.108 Uiso 1 1 calc GR . . . .
H12B H 0.7122 0.5306 0.4527 0.108 Uiso 1 1 calc GR . . . .
H12C H 0.7460 0.5826 0.4330 0.108 Uiso 1 1 calc GR . . . .
C13 C 0.3789(5) 0.8157(7) 0.3404(6) 0.139(4) Uani 1 1 d . . . . .
H13A H 0.3708 0.8567 0.3532 0.209 Uiso 1 1 calc GR . . . .
H13B H 0.3698 0.8107 0.2978 0.209 Uiso 1 1 calc GR . . . .
H13C H 0.4117 0.8099 0.3472 0.209 Uiso 1 1 calc GR . . . .
C14 C 0.3550(5) 0.7695(7) 0.3755(5) 0.139(5) Uani 1 1 d D . . . .
H14A H 0.3222 0.7716 0.3632 0.167 Uiso 1 1 calc R . . . .
H14B H 0.3657 0.7285 0.3646 0.167 Uiso 1 1 calc R . . . .
C15 C 0.3605(4) 0.7751(5) 0.4383(4) 0.110(2) Uani 1 1 d D . . . .
H15A H 0.3936 0.7733 0.4492 0.132 Uiso 1 1 calc R . . . .
H15B H 0.3508 0.8170 0.4477 0.132 Uiso 1 1 calc R . . . .
C16 C 0.3401(4) 0.7362(5) 0.4783(4) 0.110(2) Uani 1 1 d . . . . .
C17 C 0.3616(7) 0.6411(7) 0.5964(6) 0.161(6) Uani 1 1 d . . . . .
H17A H 0.3627 0.6199 0.5581 0.242 Uiso 1 1 calc GR . . . .
H17B H 0.3481 0.6142 0.6250 0.242 Uiso 1 1 calc GR . . . .
H17C H 0.3923 0.6523 0.6117 0.242 Uiso 1 1 calc GR . . . .
C18 C 0.3315(4) 0.7014(5) 0.5870(4) 0.109(3) Uani 1 1 d . . . . .
H18A H 0.2997 0.6893 0.5758 0.131 Uiso 1 1 calc R . . . .
H18B H 0.3319 0.7235 0.6255 0.131 Uiso 1 1 calc R . . . .
C19 C 0.3465(3) 0.7438(5) 0.5407(4) 0.088(2) Uani 1 1 d . . . . .
C20 C 0.3690(3) 0.7999(4) 0.5615(4) 0.087(2) Uani 1 1 d . . . . .
C21 C 0.4970(8) 0.7129(7) 0.6574(7) 0.172(7) Uani 1 1 d . . . . .
H21A H 0.4933 0.6786 0.6295 0.258 Uiso 1 1 calc GR . . . .
H21B H 0.4716 0.7135 0.6831 0.258 Uiso 1 1 calc GR . . . .
H21C H 0.5255 0.7082 0.6822 0.258 Uiso 1 1 calc GR . . . .
C22 C 0.4978(8) 0.7696(5) 0.6242(6) 0.168(7) Uani 1 1 d . . . . .
H22A H 0.4664 0.7857 0.6213 0.202 Uiso 1 1 calc R . . . .
H22B H 0.5164 0.7986 0.6493 0.202 Uiso 1 1 calc R . . . .
C23 C 0.5129(6) 0.7724(4) 0.5672(5) 0.129(5) Uani 1 1 d . . . . .
H23A H 0.4950 0.7422 0.5426 0.155 Uiso 1 1 calc R . . . .
H23B H 0.5446 0.7575 0.5704 0.155 Uiso 1 1 calc R . . . .
C24 C 0.5124(2) 0.8300(4) 0.5322(4) 0.081(2) Uani 1 1 d . . . . .
C25 C 0.4955(6) 0.9032(10) 0.4044(7) 0.178(7) Uani 1 1 d . . . . .
H25A H 0.5015 0.8998 0.3622 0.268 Uiso 1 1 calc GR . . . .
H25B H 0.4847 0.9445 0.4124 0.268 Uiso 1 1 calc GR . . . .
H25C H 0.4722 0.8735 0.4136 0.268 Uiso 1 1 calc GR . . . .
C26 C 0.5392(4) 0.8905(6) 0.4436(5) 0.115(3) Uani 1 1 d . . . . .
H26A H 0.5645 0.8860 0.4175 0.138 Uiso 1 1 calc R . . . .
H26B H 0.5460 0.9261 0.4699 0.138 Uiso 1 1 calc R . . . .
C27 C 0.5371(3) 0.8337(4) 0.4822(4) 0.083(2) Uani 1 1 d . . . . .
C28 C 0.5640(3) 0.7833(4) 0.4676(4) 0.0765(19) Uani 1 1 d . . . . .
C29 C 0.5009(3) 0.7567(6) 0.2711(6) 0.127(4) Uani 1 1 d . . . . .
H29A H 0.4958 0.7341 0.2335 0.191 Uiso 1 1 calc GR . . . .
H29B H 0.5250 0.7867 0.2673 0.191 Uiso 1 1 calc GR . . . .
H29C H 0.4729 0.7777 0.2798 0.191 Uiso 1 1 calc GR . . . .
C30 C 0.5148(3) 0.7123(5) 0.3219(6) 0.116(3) Uani 1 1 d . . . . .
H30A H 0.5397 0.6866 0.3086 0.139 Uiso 1 1 calc R . . . .
H30B H 0.5276 0.7367 0.3562 0.139 Uiso 1 1 calc R . . . .
C31 C 0.4811(3) 0.6716(5) 0.3438(7) 0.127(4) Uani 1 1 d . . . . .
H31A H 0.4661 0.6508 0.3085 0.152 Uiso 1 1 calc R . . . .
H31B H 0.4578 0.6978 0.3604 0.152 Uiso 1 1 calc R . . . .
C32 C 0.4930(2) 0.6235(4) 0.3892(4) 0.077(2) Uani 1 1 d . . . . .
C33 C 0.4760(5) 0.5627(14) 0.5186(6) 0.223(12) Uani 1 1 d . . . . .
H33A H 0.5073 0.5769 0.5263 0.335 Uiso 1 1 calc GR . . . .
H33B H 0.4698 0.5308 0.5476 0.335 Uiso 1 1 calc GR . . . .
H33C H 0.4551 0.5969 0.5227 0.335 Uiso 1 1 calc GR . . . .
C34 C 0.4694(3) 0.5367(6) 0.4554(5) 0.117(4) Uani 1 1 d . . . . .
H34A H 0.4972 0.5148 0.4462 0.141 Uiso 1 1 calc R . . . .
H34B H 0.4442 0.5069 0.4536 0.141 Uiso 1 1 calc R . . . .
C35 C 0.4592(2) 0.5850(4) 0.4093(4) 0.078(2) Uani 1 1 d . . . . .
C36 C 0.4138(2) 0.5933(4) 0.3899(3) 0.0746(18) Uani 1 1 d . . . . .
C37 C 0.2562(3) 0.5421(3) 0.4537(3) 0.0731(19) Uani 1 1 d . . . . .
C38 C 0.2850(4) 0.4980(4) 0.4848(4) 0.099(3) Uani 1 1 d . . . . .
C39 C 0.2730(7) 0.4811(6) 0.5430(6) 0.143(6) Uani 1 1 d . . . . .
H39 H 0.2921 0.4531 0.5653 0.171 Uiso 1 1 calc R . . . .
C40 C 0.2366(8) 0.5025(6) 0.5680(6) 0.144(6) Uani 1 1 d . . . . .
H40 H 0.2294 0.4883 0.6061 0.172 Uiso 1 1 calc R . . . .
C41 C 0.2095(5) 0.5458(5) 0.5375(5) 0.120(4) Uani 1 1 d . . . . .
H41 H 0.1840 0.5617 0.5558 0.144 Uiso 1 1 calc R . . . .
C42 C 0.2182(3) 0.5663(4) 0.4822(4) 0.084(2) Uani 1 1 d . . . . .
C43 C 0.3234(3) 0.4679(4) 0.4560(5) 0.104(3) Uani 1 1 d . . . . .
H43 H 0.3355 0.4987 0.4284 0.125 Uiso 1 1 calc R . . . .
C44 C 0.3636(4) 0.4462(6) 0.4976(7) 0.147(5) Uani 1 1 d . . . . .
H44A H 0.3733 0.4791 0.5253 0.220 Uiso 1 1 calc GR . . . .
H44B H 0.3888 0.4349 0.4739 0.220 Uiso 1 1 calc GR . . . .
H44C H 0.3545 0.4107 0.5204 0.220 Uiso 1 1 calc GR . . . .
C45 C 0.3051(4) 0.4135(5) 0.4163(6) 0.120(4) Uani 1 1 d . . . . .
H45A H 0.2936 0.3816 0.4417 0.179 Uiso 1 1 calc GR . . . .
H45B H 0.3297 0.3969 0.3942 0.179 Uiso 1 1 calc GR . . . .
H45C H 0.2805 0.4278 0.3880 0.179 Uiso 1 1 calc GR . . . .
C46 C 0.1896(3) 0.6165(4) 0.4555(4) 0.086(2) Uani 1 1 d . . . . .
H46 H 0.1999 0.6248 0.4149 0.103 Uiso 1 1 calc R . . . .
C47 C 0.1948(4) 0.6752(5) 0.4910(5) 0.105(3) Uani 1 1 d . . . . .
H47A H 0.1886 0.6674 0.5326 0.158 Uiso 1 1 calc GR . . . .
H47B H 0.1733 0.7056 0.4738 0.158 Uiso 1 1 calc GR . . . .
H47C H 0.2258 0.6906 0.4896 0.158 Uiso 1 1 calc GR . . . .
C48 C 0.1383(4) 0.5995(8) 0.4475(7) 0.152(5) Uani 1 1 d . . . . .
H48A H 0.1345 0.5624 0.4233 0.227 Uiso 1 1 calc GR . . . .
H48B H 0.1214 0.6331 0.4274 0.227 Uiso 1 1 calc GR . . . .
H48C H 0.1269 0.5925 0.4868 0.227 Uiso 1 1 calc GR . . . .
C49 C 0.2724(2) 0.6894(3) 0.2647(3) 0.0618(16) Uani 1 1 d . . . . .
C50 C 0.3079(2) 0.7000(3) 0.2270(3) 0.0664(17) Uani 1 1 d . . . . .
C51 C 0.3063(3) 0.7523(4) 0.1908(4) 0.088(2) Uani 1 1 d . . . . .
H51 H 0.3306 0.7600 0.1667 0.106 Uiso 1 1 calc R . . . .
C52 C 0.2710(3) 0.7924(4) 0.1890(4) 0.093(2) Uani 1 1 d . . . . .
H52 H 0.2705 0.8271 0.1636 0.111 Uiso 1 1 calc R . . . .
C53 C 0.2359(3) 0.7815(3) 0.2250(4) 0.083(2) Uani 1 1 d . . . . .
H53 H 0.2108 0.8087 0.2231 0.100 Uiso 1 1 calc R . . . .
C54 C 0.2362(2) 0.7322(3) 0.2637(3) 0.0681(17) Uani 1 1 d . . . . .
C55 C 0.3458(2) 0.6524(4) 0.2230(3) 0.079(2) Uani 1 1 d . . . . .
H55 H 0.3504 0.6318 0.2628 0.095 Uiso 1 1 calc R . . . .
C56 C 0.3909(3) 0.6812(7) 0.2094(6) 0.121(4) Uani 1 1 d . . . . .
H56A H 0.4153 0.6513 0.2167 0.182 Uiso 1 1 calc GR . . . .
H56B H 0.3970 0.7168 0.2352 0.182 Uiso 1 1 calc GR . . . .
H56C H 0.3894 0.6940 0.1674 0.182 Uiso 1 1 calc GR . . . .
C57 C 0.3302(3) 0.6039(5) 0.1770(5) 0.104(3) Uani 1 1 d . . . . .
H57A H 0.3310 0.6208 0.1367 0.156 Uiso 1 1 calc GR . . . .
H57B H 0.2991 0.5913 0.1835 0.156 Uiso 1 1 calc GR . . . .
H57C H 0.3503 0.5685 0.1814 0.156 Uiso 1 1 calc GR . . . .
C58 C 0.2002(3) 0.7292(3) 0.3068(4) 0.078(2) Uani 1 1 d . . . . .
H58 H 0.1990 0.6865 0.3222 0.093 Uiso 1 1 calc R . . . .
C59 C 0.2130(3) 0.7715(4) 0.3602(4) 0.090(2) Uani 1 1 d . . . . .
H59A H 0.2431 0.7603 0.3782 0.135 Uiso 1 1 calc GR . . . .
H59B H 0.1907 0.7672 0.3900 0.135 Uiso 1 1 calc GR . . . .
H59C H 0.2135 0.8139 0.3464 0.135 Uiso 1 1 calc GR . . . .
C60 C 0.1524(3) 0.7467(6) 0.2807(6) 0.117(3) Uani 1 1 d . . . . .
H60A H 0.1519 0.7899 0.2696 0.175 Uiso 1 1 calc GR . . . .
H60B H 0.1306 0.7395 0.3107 0.175 Uiso 1 1 calc GR . . . .
H60C H 0.1443 0.7217 0.2453 0.175 Uiso 1 1 calc GR . . . .
C61 C 0.4627(2) 0.8795(3) 0.7401(3) 0.0665(17) Uani 1 1 d . . . . .
C62 C 0.4378(3) 0.8315(4) 0.7640(4) 0.089(2) Uani 1 1 d . . . . .
C63 C 0.4598(5) 0.7906(5) 0.8065(5) 0.119(4) Uani 1 1 d . . . . .
H63 H 0.4439 0.7566 0.8209 0.143 Uiso 1 1 calc R . . . .
C64 C 0.5049(6) 0.8011(8) 0.8266(6) 0.141(5) Uani 1 1 d . . . . .
H64 H 0.5191 0.7757 0.8568 0.169 Uiso 1 1 calc R . . . .
C65 C 0.5280(4) 0.8458(6) 0.8041(4) 0.102(3) Uani 1 1 d . . . . .
H65 H 0.5591 0.8502 0.8175 0.123 Uiso 1 1 calc R . . . .
C66 C 0.5092(3) 0.8870(4) 0.7617(3) 0.081(2) Uani 1 1 d . . . . .
C67 C 0.3888(4) 0.8237(5) 0.7454(5) 0.106(3) Uani 1 1 d . . . . .
H67 H 0.3845 0.8355 0.7023 0.127 Uiso 1 1 calc R . . . .
C68 C 0.3715(6) 0.7569(7) 0.7503(7) 0.155(5) Uani 1 1 d . . . . .
H68A H 0.3902 0.7298 0.7276 0.233 Uiso 1 1 calc GR . . . .
H68B H 0.3399 0.7546 0.7340 0.233 Uiso 1 1 calc GR . . . .
H68C H 0.3736 0.7445 0.7923 0.233 Uiso 1 1 calc GR . . . .
C69 C 0.3594(4) 0.8675(7) 0.7802(6) 0.139(4) Uani 1 1 d . . . . .
H69A H 0.3626 0.8572 0.8228 0.209 Uiso 1 1 calc GR . . . .
H69B H 0.3276 0.8634 0.7652 0.209 Uiso 1 1 calc GR . . . .
H69C H 0.3694 0.9096 0.7746 0.209 Uiso 1 1 calc GR . . . .
C70 C 0.5386(3) 0.9333(4) 0.7384(5) 0.100(3) Uani 1 1 d . . . . .
H70 H 0.5188 0.9602 0.7115 0.120 Uiso 1 1 calc R . . . .
C71 C 0.5746(3) 0.9055(6) 0.6996(6) 0.118(3) Uani 1 1 d . . . . .
H71A H 0.5903 0.8720 0.7213 0.178 Uiso 1 1 calc GR . . . .
H71B H 0.5966 0.9370 0.6907 0.178 Uiso 1 1 calc GR . . . .
H71C H 0.5597 0.8900 0.6621 0.178 Uiso 1 1 calc GR . . . .
C72 C 0.5632(6) 0.9747(9) 0.7849(9) 0.191(7) Uani 1 1 d . U . . .
H72A H 0.5460 0.9765 0.8205 0.287 Uiso 1 1 calc GR . . . .
H72B H 0.5658 1.0157 0.7682 0.287 Uiso 1 1 calc GR . . . .
H72C H 0.5935 0.9583 0.7957 0.287 Uiso 1 1 calc GR . . . .
C73 C 0.4394(3) 1.0274(4) 0.5505(3) 0.0775(19) Uani 1 1 d . . . . .
C74 C 0.4072(3) 1.0259(5) 0.4986(4) 0.097(3) Uani 1 1 d . . . . .
C75 C 0.4186(6) 1.0542(7) 0.4478(6) 0.149(4) Uani 1 1 d . . . . .
H75 H 0.3983 1.0519 0.4131 0.178 Uiso 1 1 calc R . . . .
C76 C 0.4590(6) 1.0866(7) 0.4450(7) 0.149(4) Uani 1 1 d . . . . .
H76 H 0.4656 1.1064 0.4091 0.178 Uiso 1 1 calc R . . . .
C77 C 0.4907(5) 1.0898(6) 0.4966(6) 0.131(4) Uani 1 1 d . . . . .
H77 H 0.5176 1.1133 0.4955 0.157 Uiso 1 1 calc R . . . .
C78 C 0.4820(4) 1.0590(4) 0.5470(5) 0.101(3) Uani 1 1 d . . . . .
C79 C 0.3618(3) 0.9966(6) 0.5002(4) 0.106(3) Uani 1 1 d . . . . .
H79 H 0.3661 0.9601 0.5267 0.127 Uiso 1 1 calc R . . . .
C80 C 0.3382(5) 0.9741(9) 0.4418(5) 0.158(6) Uani 1 1 d . . . . .
H80A H 0.3306 1.0090 0.4156 0.237 Uiso 1 1 calc GR . . . .
H80B H 0.3104 0.9525 0.4500 0.237 Uiso 1 1 calc GR . . . .
H80C H 0.3584 0.9464 0.4222 0.237 Uiso 1 1 calc GR . . . .
C81 C 0.3296(4) 1.0411(7) 0.5318(5) 0.124(4) Uani 1 1 d . . . . .
H81A H 0.3432 1.0512 0.5717 0.186 Uiso 1 1 calc GR . . . .
H81B H 0.3003 1.0213 0.5353 0.186 Uiso 1 1 calc GR . . . .
H81C H 0.3253 1.0785 0.5081 0.186 Uiso 1 1 calc GR . . . .
C82 C 0.5182(4) 1.0553(6) 0.5984(5) 0.120(4) Uani 1 1 d . . . . .
H82 H 0.5054 1.0342 0.6329 0.144 Uiso 1 1 calc R . . . .
C83 C 0.5602(4) 1.0212(8) 0.5816(7) 0.154(5) Uani 1 1 d . . . . .
H83A H 0.5523 0.9785 0.5729 0.231 Uiso 1 1 calc GR . . . .
H83B H 0.5835 1.0229 0.6150 0.231 Uiso 1 1 calc GR . . . .
H83C H 0.5717 1.0401 0.5463 0.231 Uiso 1 1 calc GR . . . .
C84 C 0.5364(9) 1.1177(11) 0.6188(12) 0.244(11) Uani 1 1 d . U . . .
H84A H 0.5596 1.1124 0.6519 0.366 Uiso 1 1 calc GR . . . .
H84B H 0.5115 1.1425 0.6321 0.366 Uiso 1 1 calc GR . . . .
H84C H 0.5497 1.1381 0.5855 0.366 Uiso 1 1 calc GR . . . .
C85 C 0.6313(2) 0.5508(3) 0.4717(3) 0.0661(17) Uani 1 1 d . . . . .
C86 C 0.6205(2) 0.4926(4) 0.4468(3) 0.0733(18) Uani 1 1 d . . . . .
C87 C 0.6036(3) 0.4465(4) 0.4818(4) 0.090(2) Uani 1 1 d . . . . .
H87 H 0.5967 0.4074 0.4652 0.108 Uiso 1 1 calc R . . . .
C88 C 0.5969(4) 0.4589(6) 0.5426(5) 0.119(4) Uani 1 1 d . . . . .
H88 H 0.5860 0.4278 0.5674 0.143 Uiso 1 1 calc R . . . .
C89 C 0.6060(4) 0.5149(5) 0.5650(4) 0.104(3) Uani 1 1 d . . . . .
H89 H 0.5998 0.5231 0.6051 0.125 Uiso 1 1 calc R . . . .
C90 C 0.6241(3) 0.5609(4) 0.5323(3) 0.084(2) Uani 1 1 d . . . . .
C91 C 0.6234(3) 0.4776(3) 0.3812(3) 0.0739(18) Uani 1 1 d . . . . .
H91 H 0.6379 0.5128 0.3617 0.089 Uiso 1 1 calc R . . . .
C92 C 0.5759(3) 0.4685(5) 0.3505(4) 0.097(3) Uani 1 1 d . . . . .
H92A H 0.5609 0.4346 0.3694 0.146 Uiso 1 1 calc GR . . . .
H92B H 0.5783 0.4593 0.3081 0.146 Uiso 1 1 calc GR . . . .
H92C H 0.5582 0.5058 0.3542 0.146 Uiso 1 1 calc GR . . . .
C93 C 0.6516(4) 0.4205(4) 0.3716(5) 0.102(3) Uani 1 1 d . . . . .
H93A H 0.6794 0.4219 0.3981 0.153 Uiso 1 1 calc GR . . . .
H93B H 0.6593 0.4189 0.3300 0.153 Uiso 1 1 calc GR . . . .
H93C H 0.6340 0.3842 0.3806 0.153 Uiso 1 1 calc GR . . . .
C94 C 0.6371(4) 0.6229(5) 0.5626(4) 0.101(3) Uani 1 1 d . . . . .
H94 H 0.6293 0.6563 0.5333 0.122 Uiso 1 1 calc R . . . .
C95 C 0.6147(7) 0.6364(8) 0.6187(7) 0.174(7) Uani 1 1 d . . . . .
H95A H 0.5819 0.6312 0.6113 0.261 Uiso 1 1 calc GR . . . .
H95B H 0.6214 0.6784 0.6312 0.261 Uiso 1 1 calc GR . . . .
H95C H 0.6261 0.6083 0.6502 0.261 Uiso 1 1 calc GR . . . .
C96 C 0.6888(4) 0.6237(7) 0.5778(5) 0.134(4) Uani 1 1 d . . . . .
H96A H 0.6981 0.6640 0.5931 0.201 Uiso 1 1 calc GR . . . .
H96B H 0.7044 0.6148 0.5418 0.201 Uiso 1 1 calc GR . . . .
H96C H 0.6970 0.5927 0.6083 0.201 Uiso 1 1 calc GR . . . .
C97 C 0.6328(2) 0.7062(3) 0.2882(4) 0.0709(18) Uani 1 1 d . . . . .
C98 C 0.6209(3) 0.6690(4) 0.2384(4) 0.082(2) Uani 1 1 d . . . . .
C99 C 0.6142(3) 0.6953(4) 0.1821(4) 0.099(3) Uani 1 1 d . . . . .
H99 H 0.6076 0.6699 0.1484 0.119 Uiso 1 1 calc R . . . .
C100 C 0.6171(4) 0.7577(5) 0.1740(4) 0.104(3) Uani 1 1 d . . . . .
H100 H 0.6136 0.7745 0.1349 0.125 Uiso 1 1 calc R . . . .
C101 C 0.6250(3) 0.7956(4) 0.2233(5) 0.106(3) Uani 1 1 d . . . . .
H101 H 0.6246 0.8386 0.2179 0.127 Uiso 1 1 calc R . . . .
C102 C 0.6336(3) 0.7715(4) 0.2805(4) 0.082(2) Uani 1 1 d . . . . .
C103 C 0.6119(4) 0.6006(4) 0.2440(4) 0.102(3) Uani 1 1 d . . . . .
H103 H 0.6153 0.5899 0.2874 0.122 Uiso 1 1 calc R . . . .
C104 C 0.5635(4) 0.5846(5) 0.2204(5) 0.112(3) Uani 1 1 d . . . . .
H10A H 0.5420 0.6096 0.2409 0.168 Uiso 1 1 calc GR . . . .
H10B H 0.5578 0.5413 0.2279 0.168 Uiso 1 1 calc GR . . . .
H10C H 0.5598 0.5925 0.1774 0.168 Uiso 1 1 calc GR . . . .
C105 C 0.6437(4) 0.5610(5) 0.2125(6) 0.124(4) Uani 1 1 d . . . . .
H10D H 0.6365 0.5181 0.2194 0.186 Uiso 1 1 calc GR . . . .
H10E H 0.6749 0.5694 0.2279 0.186 Uiso 1 1 calc GR . . . .
H10F H 0.6403 0.5696 0.1696 0.186 Uiso 1 1 calc GR . . . .
C106 C 0.6428(3) 0.8130(3) 0.3336(4) 0.084(2) Uani 1 1 d . . . . .
H106 H 0.6296 0.7939 0.3688 0.101 Uiso 1 1 calc R . . . .
C107 C 0.6211(4) 0.8769(4) 0.3236(6) 0.110(3) Uani 1 1 d . . . . .
H10G H 0.6188 0.8970 0.3622 0.165 Uiso 1 1 calc GR . . . .
H10H H 0.5908 0.8725 0.3033 0.165 Uiso 1 1 calc GR . . . .
H10I H 0.6400 0.9015 0.2988 0.165 Uiso 1 1 calc GR . . . .
C108 C 0.6931(3) 0.8220(4) 0.3488(4) 0.093(2) Uani 1 1 d . . . . .
H10J H 0.7086 0.7825 0.3476 0.139 Uiso 1 1 calc GR . . . .
H10K H 0.6981 0.8394 0.3890 0.139 Uiso 1 1 calc GR . . . .
H10L H 0.7053 0.8497 0.3198 0.139 Uiso 1 1 calc GR . . . .
C109 C 0.2249(6) 0.4144(6) 0.2054(5) 0.146(5) Uani 1 1 d . . . . .
H10M H 0.1972 0.4150 0.2275 0.175 Uiso 1 1 calc R . . . .
H10N H 0.2249 0.4508 0.1793 0.175 Uiso 1 1 calc R . . . .
C110 C 0.2273(5) 0.3577(5) 0.1697(5) 0.127(4) Uani 1 1 d . . . . .
H11D H 0.2444 0.3648 0.1341 0.152 Uiso 1 1 calc R . . . .
H11E H 0.1966 0.3430 0.1566 0.152 Uiso 1 1 calc R . . . .
C111 C 0.2514(4) 0.3125(5) 0.2107(5) 0.114(3) Uani 1 1 d . . . . .
H11F H 0.2677 0.2819 0.1880 0.137 Uiso 1 1 calc R . . . .
H11G H 0.2299 0.2912 0.2354 0.137 Uiso 1 1 calc R . . . .
C112 C 0.2847(4) 0.3523(5) 0.2495(6) 0.116(3) Uani 1 1 d . . . . .
H11H H 0.2876 0.3370 0.2912 0.139 Uiso 1 1 calc R . . . .
H11I H 0.3150 0.3518 0.2337 0.139 Uiso 1 1 calc R . . . .
C113 C 0.4222(11) 0.4829(14) 0.2487(18) 0.266(16) Uani 1 1 d . . . . .
H11J H 0.4299 0.5235 0.2658 0.319 Uiso 1 1 calc R . . . .
H11K H 0.4101 0.4883 0.2067 0.319 Uiso 1 1 calc R . . . .
C114 C 0.4640(6) 0.4428(17) 0.2514(18) 0.296(16) Uani 1 1 d D U . . .
H11L H 0.4917 0.4672 0.2609 0.355 Uiso 1 1 calc R . . . .
H11M H 0.4666 0.4216 0.2129 0.355 Uiso 1 1 calc R . . . .
C115 C 0.4566(8) 0.3973(16) 0.3012(19) 0.299(17) Uani 1 1 d D U . . .
H11N H 0.4587 0.3549 0.2867 0.358 Uiso 1 1 calc R . . . .
H11O H 0.4793 0.4033 0.3355 0.358 Uiso 1 1 calc R . . . .
C116 C 0.4136(6) 0.4098(12) 0.3173(12) 0.210(9) Uani 1 1 d . . . . .
H11P H 0.4152 0.4236 0.3594 0.252 Uiso 1 1 calc R . . . .
H11Q H 0.3950 0.3723 0.3140 0.252 Uiso 1 1 calc R . . . .
C117 C 0.3130(4) 1.0457(8) 0.7724(6) 0.145(3) Uani 1 1 d . U . . .
H11R H 0.3320 1.0807 0.7621 0.173 Uiso 1 1 calc R . . . .
H11S H 0.3310 1.0194 0.8012 0.173 Uiso 1 1 calc R . . . .
C118 C 0.2732(4) 1.0670(8) 0.7985(6) 0.145(3) Uani 1 1 d . . . . .
H11T H 0.2735 1.1121 0.8012 0.173 Uiso 1 1 calc R . . . .
H11U H 0.2718 1.0501 0.8392 0.173 Uiso 1 1 calc R . . . .
C119 C 0.2336(4) 1.0457(5) 0.7585(5) 0.103(3) Uani 1 1 d . . . . .
H11V H 0.2159 1.0145 0.7785 0.123 Uiso 1 1 calc R . . . .
H11W H 0.2134 1.0801 0.7461 0.123 Uiso 1 1 calc R . . . .
C120 C 0.2546(4) 1.0201(7) 0.7080(5) 0.130(4) Uani 1 1 d . . . . .
H12D H 0.2406 0.9801 0.6974 0.156 Uiso 1 1 calc R . . . .
H12E H 0.2495 1.0475 0.6731 0.156 Uiso 1 1 calc R . . . .
C121 C 0.2554(6) 0.8482(6) 0.6258(7) 0.143(5) Uani 1 1 d . . . . .
H12F H 0.2415 0.8545 0.6641 0.172 Uiso 1 1 calc R . . . .
H12G H 0.2835 0.8243 0.6339 0.172 Uiso 1 1 calc R . . . .
C122 C 0.2237(7) 0.8142(8) 0.5844(10) 0.183(7) Uani 1 1 d . . . . .
H12H H 0.2379 0.7763 0.5708 0.220 Uiso 1 1 calc R . . . .
H12I H 0.1959 0.8033 0.6039 0.220 Uiso 1 1 calc R . . . .
C123 C 0.2139(8) 0.8530(8) 0.5376(10) 0.215(11) Uani 1 1 d . . . . .
H12J H 0.1808 0.8603 0.5329 0.258 Uiso 1 1 calc R . . . .
H12K H 0.2231 0.8341 0.5004 0.258 Uiso 1 1 calc R . . . .
C124 C 0.2378(7) 0.9114(8) 0.5478(7) 0.180(8) Uani 1 1 d . . . . .
H12L H 0.2564 0.9208 0.5142 0.216 Uiso 1 1 calc R . . . .
H12M H 0.2158 0.9450 0.5517 0.216 Uiso 1 1 calc R . . . .
C125 C 0.8106(4) 0.7306(12) 0.5262(6) 0.190(9) Uani 1 1 d . . . . .
H12N H 0.8028 0.6997 0.5559 0.228 Uiso 1 1 calc R . . . .
H12O H 0.8021 0.7713 0.5408 0.228 Uiso 1 1 calc R . . . .
C126 C 0.8591(5) 0.7287(11) 0.5180(7) 0.179(7) Uani 1 1 d . . . . .
H12P H 0.8748 0.7632 0.5391 0.215 Uiso 1 1 calc R . . . .
H12Q H 0.8724 0.6901 0.5339 0.215 Uiso 1 1 calc R . . . .
C127 C 0.8633(4) 0.7329(9) 0.4563(8) 0.157(6) Uani 1 1 d . . . . .
H12R H 0.8875 0.7053 0.4443 0.189 Uiso 1 1 calc R . . . .
H12S H 0.8708 0.7752 0.4452 0.189 Uiso 1 1 calc R . . . .
C128 C 0.8192(4) 0.7149(7) 0.4272(6) 0.130(4) Uani 1 1 d . . . . .
H12T H 0.8107 0.7425 0.3933 0.156 Uiso 1 1 calc R . . . .
H12U H 0.8209 0.6727 0.4116 0.156 Uiso 1 1 calc R . . . .
C129 C 0.7045(5) 0.8159(7) 0.5834(5) 0.137(4) Uani 1 1 d . . . . .
H12V H 0.7269 0.8450 0.6023 0.165 Uiso 1 1 calc R . . . .
H12W H 0.7135 0.7738 0.5951 0.165 Uiso 1 1 calc R . . . .
C130 C 0.6572(6) 0.8302(11) 0.6001(6) 0.166(7) Uani 1 1 d . . . . .
H13D H 0.6362 0.7959 0.5898 0.199 Uiso 1 1 calc R . . . .
H13E H 0.6568 0.8392 0.6433 0.199 Uiso 1 1 calc R . . . .
C131 C 0.6455(5) 0.8830(9) 0.5647(8) 0.150(5) Uani 1 1 d . . . . .
H13F H 0.6567 0.9207 0.5851 0.180 Uiso 1 1 calc R . . . .
H13G H 0.6122 0.8861 0.5561 0.180 Uiso 1 1 calc R . . . .
C132 C 0.6690(4) 0.8723(6) 0.5080(6) 0.129(4) Uani 1 1 d . . . . .
H13H H 0.6468 0.8609 0.4746 0.155 Uiso 1 1 calc R . . . .
H13I H 0.6854 0.9094 0.4967 0.155 Uiso 1 1 calc R . . . .
K1 K 0.31403(7) 0.51014(9) 0.29900(10) 0.0946(6) Uani 1 1 d . . . . .
K2 K 0.34680(5) 0.95140(9) 0.64784(7) 0.0803(5) Uani 1 1 d . . . . .
K3 K 0.69522(5) 0.71858(8) 0.45855(7) 0.0805(5) Uani 1 1 d . . . . .
Mg1 Mg 0.30978(6) 0.63293(9) 0.38422(9) 0.0582(5) Uani 1 1 d . . . . .
Mg2 Mg 0.44284(6) 0.90219(9) 0.60674(8) 0.0530(4) Uani 1 1 d . . . . .
Mg3 Mg 0.59609(6) 0.66254(10) 0.40502(10) 0.0656(6) Uani 1 1 d . . . . .
N1 N 0.26712(19) 0.5616(2) 0.3978(2) 0.0644(13) Uani 1 1 d . . . . .
N2 N 0.27489(17) 0.6376(2) 0.3027(2) 0.0577(12) Uani 1 1 d . . . . .
N3 N 0.44165(16) 0.9178(2) 0.6953(2) 0.0568(11) Uani 1 1 d . . . . .
N4 N 0.42816(18) 0.9940(3) 0.5998(2) 0.0636(13) Uani 1 1 d . . . . .
N5 N 0.64454(16) 0.6024(3) 0.4395(2) 0.0612(13) Uani 1 1 d . . . . .
N6 N 0.64220(17) 0.6814(2) 0.3461(2) 0.0632(13) Uani 1 1 d . . . . .
N7 N 0.3191(3) 0.6852(4) 0.4568(4) 0.105(2) Uani 1 1 d . . . . .
H7 H 0.3040 0.6691 0.4852 0.126 Uiso 1 1 calc R . . . .
N8 N 0.3866(2) 0.8452(4) 0.5789(3) 0.097(2) Uani 1 1 d . . . . .
N9 N 0.4877(2) 0.8780(3) 0.5481(3) 0.0863(17) Uani 1 1 d . . . . .
H9 H 0.4928 0.9093 0.5250 0.104 Uiso 1 1 calc R . . . .
N10 N 0.5879(3) 0.7425(4) 0.4551(3) 0.093(2) Uani 1 1 d . . . . .
N11 N 0.53633(19) 0.6176(3) 0.4077(3) 0.0823(17) Uani 1 1 d . . . . .
H11 H 0.5406 0.5832 0.4275 0.099 Uiso 1 1 calc R . . . .
N12 N 0.3752(2) 0.5990(3) 0.3750(3) 0.0900(19) Uani 1 1 d . . . . .
O1 O 0.2662(3) 0.4132(3) 0.2475(4) 0.127(3) Uani 1 1 d . . . . .
O2 O 0.3927(4) 0.4569(7) 0.2788(9) 0.203(6) Uani 1 1 d . . . . .
O3 O 0.2999(3) 1.0128(5) 0.7215(4) 0.156(4) Uani 1 1 d . . . . .
O4 O 0.2657(2) 0.9040(3) 0.6018(3) 0.1061(19) Uani 1 1 d . . . . .
O5 O 0.7868(2) 0.7183(4) 0.4700(3) 0.125(3) Uani 1 1 d . . . . .
O6 O 0.7004(2) 0.8226(3) 0.5225(3) 0.117(2) Uani 1 1 d . . . . .
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'
K K 0.2009 0.2494 'International Tables Vol C Tables 4.2.6.8 and 6.1.1.4'
Mg Mg 0.0486 0.0363 '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'
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
C2 C1 C3 123.2(5) . . ?
C2 C1 K1 78.2(4) . . ?
C2 C1 Mg1 76.3(3) . . ?
C2 C1 N1 119.0(5) . . ?
C3 C1 K1 106.7(4) . . ?
C3 C1 Mg1 159.9(4) . . ?
Mg1 C1 K1 70.11(15) . . ?
N1 C1 C3 116.9(6) . . ?
N1 C1 K1 76.3(4) . . ?
N1 C1 Mg1 43.1(3) . . ?
C1 C2 C4 122.9(5) . . ?
C1 C2 K1 75.3(4) . . ?
C1 C2 Mg1 76.3(3) . . ?
C1 C2 N2 118.8(5) . . ?
C4 C2 K1 108.2(4) . . ?
C4 C2 Mg1 160.2(5) . . ?
Mg1 C2 K1 69.61(14) . . ?
N2 C2 C4 117.6(6) . . ?
N2 C2 K1 78.9(3) . . ?
N2 C2 Mg1 42.7(2) . . ?
C1 C3 H3A 109.5 . . ?
C1 C3 H3B 109.5 . . ?
C1 C3 H3C 109.5 . . ?
H3A C3 H3B 109.5 . . ?
H3A C3 H3C 109.5 . . ?
H3B C3 H3C 109.5 . . ?
C2 C4 H4A 109.5 . . ?
C2 C4 H4B 109.5 . . ?
C2 C4 H4C 109.5 . . ?
H4A C4 H4B 109.5 . . ?
H4A C4 H4C 109.5 . . ?
H4B C4 H4C 109.5 . . ?
C6 C5 C7 121.7(6) . . ?
C6 C5 K2 74.1(4) . . ?
C6 C5 Mg2 77.4(4) . . ?
C6 C5 N3 119.6(5) . . ?
C7 C5 K2 114.4(5) . . ?
C7 C5 Mg2 160.9(5) . . ?
Mg2 C5 K2 67.47(13) . . ?
N3 C5 C7 118.4(6) . . ?
N3 C5 K2 77.0(3) . . ?
N3 C5 Mg2 42.5(3) . . ?
C5 C6 C8 124.6(7) . . ?
C5 C6 K2 79.7(4) . . ?
C5 C6 Mg2 75.3(4) . . ?
C5 C6 N4 118.2(6) . . ?
C8 C6 K2 109.4(5) . . ?
C8 C6 Mg2 159.9(6) . . ?
Mg2 C6 K2 68.10(15) . . ?
N4 C6 C8 116.7(7) . . ?
N4 C6 K2 73.4(3) . . ?
N4 C6 Mg2 43.3(3) . . ?
C5 C7 H7A 109.5 . . ?
C5 C7 H7B 109.5 . . ?
C5 C7 H7C 109.5 . . ?
H7A C7 H7B 109.5 . . ?
H7A C7 H7C 109.5 . . ?
H7B C7 H7C 109.5 . . ?
C6 C8 H8A 109.5 . . ?
C6 C8 H8B 109.5 . . ?
C6 C8 H8C 109.5 . . ?
H8A C8 H8B 109.5 . . ?
H8A C8 H8C 109.5 . . ?
H8B C8 H8C 109.5 . . ?
C10 C9 C11 123.0(5) . . ?
C10 C9 K3 77.6(4) . . ?
C10 C9 Mg3 77.1(4) . . ?
C10 C9 N6 119.6(6) . . ?
C11 C9 K3 105.5(4) . . ?
C11 C9 Mg3 158.9(5) . . ?
Mg3 C9 K3 70.34(15) . . ?
N6 C9 C11 116.5(6) . . ?
N6 C9 K3 77.5(3) . . ?
N6 C9 Mg3 42.7(3) . . ?
C9 C10 C12 123.4(6) . . ?
C9 C10 K3 75.9(4) . . ?
C9 C10 Mg3 75.2(3) . . ?
C9 C10 N5 117.7(5) . . ?
C12 C10 K3 107.8(4) . . ?
C12 C10 Mg3 160.7(5) . . ?
Mg3 C10 K3 69.73(15) . . ?
N5 C10 C12 117.9(6) . . ?
N5 C10 K3 76.7(3) . . ?
N5 C10 Mg3 42.9(3) . . ?
C9 C11 H11A 109.5 . . ?
C9 C11 H11B 109.5 . . ?
C9 C11 H11C 109.5 . . ?
H11A C11 H11B 109.5 . . ?
H11A C11 H11C 109.5 . . ?
H11B C11 H11C 109.5 . . ?
C10 C12 H12A 109.5 . . ?
C10 C12 H12B 109.5 . . ?
C10 C12 H12C 109.5 . . ?
H12A C12 H12B 109.5 . . ?
H12A C12 H12C 109.5 . . ?
H12B C12 H12C 109.5 . . ?
H13A C13 H13B 109.5 . . ?
H13A C13 H13C 109.5 . . ?
H13B C13 H13C 109.5 . . ?
C14 C13 H13A 109.5 . . ?
C14 C13 H13B 109.5 . . ?
C14 C13 H13C 109.5 . . ?
C13 C14 H14A 108.2 . . ?
C13 C14 H14B 108.2 . . ?
H14A C14 H14B 107.4 . . ?
C15 C14 C13 116.4(11) . . ?
C15 C14 H14A 108.2 . . ?
C15 C14 H14B 108.2 . . ?
C14 C15 H15A 106.3 . . ?
C14 C15 H15B 106.3 . . ?
H15A C15 H15B 106.4 . . ?
C16 C15 C14 124.1(9) . . ?
C16 C15 H15A 106.3 . . ?
C16 C15 H15B 106.3 . . ?
C15 C16 C19 122.0(7) . . ?
N7 C16 C15 118.8(8) . . ?
N7 C16 C19 118.5(9) . . ?
H17A C17 H17B 109.5 . . ?
H17A C17 H17C 109.5 . . ?
H17B C17 H17C 109.5 . . ?
C18 C17 H17A 109.5 . . ?
C18 C17 H17B 109.5 . . ?
C18 C17 H17C 109.5 . . ?
C17 C18 H18A 108.6 . . ?
C17 C18 H18B 108.6 . . ?
H18A C18 H18B 107.6 . . ?
C19 C18 C17 114.6(11) . . ?
C19 C18 H18A 108.6 . . ?
C19 C18 H18B 108.6 . . ?
C16 C19 C18 126.5(8) . . ?
C16 C19 C20 116.3(8) . . ?
C20 C19 C18 117.2(7) . . ?
N8 C20 C19 179.0(10) . . ?
H21A C21 H21B 109.5 . . ?
H21A C21 H21C 109.5 . . ?
H21B C21 H21C 109.5 . . ?
C22 C21 H21A 109.5 . . ?
C22 C21 H21B 109.5 . . ?
C22 C21 H21C 109.5 . . ?
C21 C22 H22A 106.8 . . ?
C21 C22 H22B 106.8 . . ?
H22A C22 H22B 106.7 . . ?
C23 C22 C21 122.0(12) . . ?
C23 C22 H22A 106.8 . . ?
C23 C22 H22B 106.8 . . ?
C22 C23 H23A 106.8 . . ?
C22 C23 H23B 106.8 . . ?
C22 C23 C24 122.2(9) . . ?
H23A C23 H23B 106.6 . . ?
C24 C23 H23A 106.8 . . ?
C24 C23 H23B 106.8 . . ?
C27 C24 C23 119.5(7) . . ?
N9 C24 C23 120.5(8) . . ?
N9 C24 C27 119.9(8) . . ?
H25A C25 H25B 109.5 . . ?
H25A C25 H25C 109.5 . . ?
H25B C25 H25C 109.5 . . ?
C26 C25 H25A 109.5 . . ?
C26 C25 H25B 109.5 . . ?
C26 C25 H25C 109.5 . . ?
C25 C26 H26A 108.8 . . ?
C25 C26 H26B 108.8 . . ?
H26A C26 H26B 107.7 . . ?
C27 C26 C25 113.9(11) . . ?
C27 C26 H26A 108.8 . . ?
C27 C26 H26B 108.8 . . ?
C24 C27 C26 123.8(8) . . ?
C24 C27 C28 118.8(7) . . ?
C28 C27 C26 117.3(8) . . ?
N10 C28 C27 177.7(9) . . ?
H29A C29 H29B 109.5 . . ?
H29A C29 H29C 109.5 . . ?
H29B C29 H29C 109.5 . . ?
C30 C29 H29A 109.5 . . ?
C30 C29 H29B 109.5 . . ?
C30 C29 H29C 109.5 . . ?
C29 C30 H30A 107.5 . . ?
C29 C30 H30B 107.5 . . ?
H30A C30 H30B 107.0 . . ?
C31 C30 C29 119.3(9) . . ?
C31 C30 H30A 107.5 . . ?
C31 C30 H30B 107.5 . . ?
C30 C31 H31A 106.8 . . ?
C30 C31 H31B 106.8 . . ?
C30 C31 C32 122.1(7) . . ?
H31A C31 H31B 106.6 . . ?
C32 C31 H31A 106.8 . . ?
C32 C31 H31B 106.8 . . ?
C35 C32 C31 120.4(6) . . ?
N11 C32 C31 117.3(7) . . ?
N11 C32 C35 122.4(7) . . ?
H33A C33 H33B 109.5 . . ?
H33A C33 H33C 109.5 . . ?
H33B C33 H33C 109.5 . . ?
C34 C33 H33A 109.5 . . ?
C34 C33 H33B 109.5 . . ?
C34 C33 H33C 109.5 . . ?
C33 C34 H34A 109.1 . . ?
C33 C34 H34B 109.1 . . ?
H34A C34 H34B 107.8 . . ?
C35 C34 C33 112.6(14) . . ?
C35 C34 H34A 109.1 . . ?
C35 C34 H34B 109.1 . . ?
C32 C35 C34 122.3(6) . . ?
C36 C35 C32 120.9(7) . . ?
C36 C35 C34 116.6(8) . . ?
N12 C36 C35 177.9(10) . . ?
C38 C37 C42 119.2(8) . . ?
N1 C37 C38 118.5(8) . . ?
N1 C37 C42 122.2(7) . . ?
C37 C38 C43 121.8(8) . . ?
C39 C38 C37 116.1(12) . . ?
C39 C38 C43 122.0(10) . . ?
C38 C39 H39 118.1 . . ?
C40 C39 C38 123.8(12) . . ?
C40 C39 H39 118.1 . . ?
C39 C40 H40 120.4 . . ?
C39 C40 C41 119.1(13) . . ?
C41 C40 H40 120.4 . . ?
C40 C41 H41 119.0 . . ?
C42 C41 C40 122.1(14) . . ?
C42 C41 H41 119.0 . . ?
C37 C42 C46 122.4(7) . . ?
C41 C42 C37 119.5(10) . . ?
C41 C42 C46 117.9(10) . . ?
C38 C43 H43 106.7 . . ?
C38 C43 C44 116.8(11) . . ?
C38 C43 C45 110.0(8) . . ?
C44 C43 H43 106.7 . . ?
C44 C43 C45 109.3(9) . . ?
C45 C43 H43 106.7 . . ?
C43 C44 H44A 109.5 . . ?
C43 C44 H44B 109.5 . . ?
C43 C44 H44C 109.5 . . ?
H44A C44 H44B 109.5 . . ?
H44A C44 H44C 109.5 . . ?
H44B C44 H44C 109.5 . . ?
C43 C45 H45A 109.5 . . ?
C43 C45 H45B 109.5 . . ?
C43 C45 H45C 109.5 . . ?
H45A C45 H45B 109.5 . . ?
H45A C45 H45C 109.5 . . ?
H45B C45 H45C 109.5 . . ?
C42 C46 H46 107.4 . . ?
C42 C46 C47 112.7(7) . . ?
C42 C46 C48 112.9(10) . . ?
C47 C46 H46 107.4 . . ?
C47 C46 C48 108.8(9) . . ?
C48 C46 H46 107.4 . . ?
C46 C47 H47A 109.5 . . ?
C46 C47 H47B 109.5 . . ?
C46 C47 H47C 109.5 . . ?
H47A C47 H47B 109.5 . . ?
H47A C47 H47C 109.5 . . ?
H47B C47 H47C 109.5 . . ?
C46 C48 H48A 109.5 . . ?
C46 C48 H48B 109.5 . . ?
C46 C48 H48C 109.5 . . ?
H48A C48 H48B 109.5 . . ?
H48A C48 H48C 109.5 . . ?
H48B C48 H48C 109.5 . . ?
C50 C49 C54 118.4(6) . . ?
C50 C49 N2 118.8(6) . . ?
N2 C49 C54 122.8(6) . . ?
C49 C50 C55 120.0(6) . . ?
C51 C50 C49 118.9(7) . . ?
C51 C50 C55 121.0(7) . . ?
C50 C51 H51 118.7 . . ?
C52 C51 C50 122.5(8) . . ?
C52 C51 H51 118.7 . . ?
C51 C52 H52 120.7 . . ?
C51 C52 C53 118.5(8) . . ?
C53 C52 H52 120.7 . . ?
C52 C53 H53 119.0 . . ?
C52 C53 C54 122.1(7) . . ?
C54 C53 H53 119.0 . . ?
C49 C54 C58 122.3(6) . . ?
C53 C54 C49 119.5(7) . . ?
C53 C54 C58 118.0(7) . . ?
C50 C55 H55 107.7 . . ?
C56 C55 C50 112.5(8) . . ?
C56 C55 H55 107.7 . . ?
C57 C55 C50 109.0(6) . . ?
C57 C55 H55 107.7 . . ?
C57 C55 C56 112.1(9) . . ?
C55 C56 H56A 109.5 . . ?
C55 C56 H56B 109.5 . . ?
C55 C56 H56C 109.5 . . ?
H56A C56 H56B 109.5 . . ?
H56A C56 H56C 109.5 . . ?
H56B C56 H56C 109.5 . . ?
C55 C57 H57A 109.5 . . ?
C55 C57 H57B 109.5 . . ?
C55 C57 H57C 109.5 . . ?
H57A C57 H57B 109.5 . . ?
H57A C57 H57C 109.5 . . ?
H57B C57 H57C 109.5 . . ?
C54 C58 H58 108.0 . . ?
C54 C58 C59 109.4(6) . . ?
C54 C58 C60 115.0(8) . . ?
C59 C58 H58 108.0 . . ?
C60 C58 H58 108.0 . . ?
C60 C58 C59 108.2(7) . . ?
C58 C59 H59A 109.5 . . ?
C58 C59 H59B 109.5 . . ?
C58 C59 H59C 109.5 . . ?
H59A C59 H59B 109.5 . . ?
H59A C59 H59C 109.5 . . ?
H59B C59 H59C 109.5 . . ?
C58 C60 H60A 109.5 . . ?
C58 C60 H60B 109.5 . . ?
C58 C60 H60C 109.5 . . ?
H60A C60 H60B 109.5 . . ?
H60A C60 H60C 109.5 . . ?
H60B C60 H60C 109.5 . . ?
C62 C61 C66 118.2(7) . . ?
C62 C61 N3 119.7(7) . . ?
N3 C61 C66 122.1(7) . . ?
C61 C62 C63 119.8(10) . . ?
C61 C62 C67 120.3(8) . . ?
C63 C62 C67 119.9(10) . . ?
C62 C63 H63 120.4 . . ?
C64 C63 C62 119.1(12) . . ?
C64 C63 H63 120.4 . . ?
C63 C64 H64 119.6 . . ?
C65 C64 C63 120.8(11) . . ?
C65 C64 H64 119.6 . . ?
C64 C65 H65 118.3 . . ?
C64 C65 C66 123.3(11) . . ?
C66 C65 H65 118.3 . . ?
C61 C66 C70 122.8(7) . . ?
C65 C66 C61 118.6(10) . . ?
C65 C66 C70 118.5(8) . . ?
C62 C67 H67 107.0 . . ?
C62 C67 C68 114.0(10) . . ?
C62 C67 C69 111.1(10) . . ?
C68 C67 H67 107.0 . . ?
C69 C67 H67 107.0 . . ?
C69 C67 C68 110.3(11) . . ?
C67 C68 H68A 109.5 . . ?
C67 C68 H68B 109.5 . . ?
C67 C68 H68C 109.5 . . ?
H68A C68 H68B 109.5 . . ?
H68A C68 H68C 109.5 . . ?
H68B C68 H68C 109.5 . . ?
C67 C69 H69A 109.5 . . ?
C67 C69 H69B 109.5 . . ?
C67 C69 H69C 109.5 . . ?
H69A C69 H69B 109.5 . . ?
H69A C69 H69C 109.5 . . ?
H69B C69 H69C 109.5 . . ?
C66 C70 H70 106.8 . . ?
C66 C70 C71 112.4(8) . . ?
C66 C70 C72 115.7(12) . . ?
C71 C70 H70 106.8 . . ?
C72 C70 H70 106.8 . . ?
C72 C70 C71 107.8(10) . . ?
C70 C71 H71A 109.5 . . ?
C70 C71 H71B 109.5 . . ?
C70 C71 H71C 109.5 . . ?
H71A C71 H71B 109.5 . . ?
H71A C71 H71C 109.5 . . ?
H71B C71 H71C 109.5 . . ?
C70 C72 H72A 109.5 . . ?
C70 C72 H72B 109.5 . . ?
C70 C72 H72C 109.5 . . ?
H72A C72 H72B 109.5 . . ?
H72A C72 H72C 109.5 . . ?
H72B C72 H72C 109.5 . . ?
C78 C73 C74 119.4(8) . . ?
N4 C73 C74 116.4(8) . . ?
N4 C73 C78 124.1(7) . . ?
C73 C74 C79 122.1(8) . . ?
C75 C74 C73 118.1(11) . . ?
C75 C74 C79 119.8(10) . . ?
C74 C75 H75 118.8 . . ?
C74 C75 C76 122.5(14) . . ?
C76 C75 H75 118.8 . . ?
C75 C76 H76 120.1 . . ?
C75 C76 C77 119.8(12) . . ?
C77 C76 H76 120.1 . . ?
C76 C77 H77 120.2 . . ?
C78 C77 C76 119.6(13) . . ?
C78 C77 H77 120.2 . . ?
C73 C78 C82 120.0(8) . . ?
C77 C78 C73 120.3(11) . . ?
C77 C78 C82 119.6(10) . . ?
C74 C79 H79 106.4 . . ?
C74 C79 C80 118.4(10) . . ?
C74 C79 C81 108.8(10) . . ?
C80 C79 H79 106.4 . . ?
C80 C79 C81 109.7(9) . . ?
C81 C79 H79 106.4 . . ?
C79 C80 H80A 109.5 . . ?
C79 C80 H80B 109.5 . . ?
C79 C80 H80C 109.5 . . ?
H80A C80 H80B 109.5 . . ?
H80A C80 H80C 109.5 . . ?
H80B C80 H80C 109.5 . . ?
C79 C81 H81A 109.5 . . ?
C79 C81 H81B 109.5 . . ?
C79 C81 H81C 109.5 . . ?
H81A C81 H81B 109.5 . . ?
H81A C81 H81C 109.5 . . ?
H81B C81 H81C 109.5 . . ?
C78 C82 H82 109.1 . . ?
C78 C82 C83 112.4(11) . . ?
C78 C82 C84 113.2(15) . . ?
C83 C82 H82 109.1 . . ?
C83 C82 C84 103.8(14) . . ?
C84 C82 H82 109.1 . . ?
C82 C83 H83A 109.5 . . ?
C82 C83 H83B 109.5 . . ?
C82 C83 H83C 109.5 . . ?
H83A C83 H83B 109.5 . . ?
H83A C83 H83C 109.5 . . ?
H83B C83 H83C 109.5 . . ?
C82 C84 H84A 109.5 . . ?
C82 C84 H84B 109.5 . . ?
C82 C84 H84C 109.5 . . ?
H84A C84 H84B 109.5 . . ?
H84A C84 H84C 109.5 . . ?
H84B C84 H84C 109.5 . . ?
C90 C85 C86 118.4(7) . . ?
C90 C85 N5 115.7(7) . . ?
N5 C85 C86 125.6(6) . . ?
C85 C86 C91 123.3(7) . . ?
C87 C86 C85 120.6(7) . . ?
C87 C86 C91 115.9(7) . . ?
C86 C87 H87 120.5 . . ?
C86 C87 C88 119.0(9) . . ?
C88 C87 H87 120.5 . . ?
C87 C88 H88 120.2 . . ?
C89 C88 C87 119.6(10) . . ?
C89 C88 H88 120.2 . . ?
C88 C89 H89 118.6 . . ?
C88 C89 C90 122.9(10) . . ?
C90 C89 H89 118.6 . . ?
C85 C90 C94 120.7(8) . . ?
C89 C90 C85 119.4(8) . . ?
C89 C90 C94 119.9(8) . . ?
C86 C91 H91 108.3 . . ?
C86 C91 C92 110.4(7) . . ?
C86 C91 C93 112.7(7) . . ?
C92 C91 H91 108.3 . . ?
C93 C91 H91 108.3 . . ?
C93 C91 C92 108.8(7) . . ?
C91 C92 H92A 109.5 . . ?
C91 C92 H92B 109.5 . . ?
C91 C92 H92C 109.5 . . ?
H92A C92 H92B 109.5 . . ?
H92A C92 H92C 109.5 . . ?
H92B C92 H92C 109.5 . . ?
C91 C93 H93A 109.5 . . ?
C91 C93 H93B 109.5 . . ?
C91 C93 H93C 109.5 . . ?
H93A C93 H93B 109.5 . . ?
H93A C93 H93C 109.5 . . ?
H93B C93 H93C 109.5 . . ?
C90 C94 H94 108.3 . . ?
C95 C94 C90 115.5(10) . . ?
C95 C94 H94 108.3 . . ?
C95 C94 C96 107.9(10) . . ?
C96 C94 C90 108.4(9) . . ?
C96 C94 H94 108.3 . . ?
C94 C95 H95A 109.5 . . ?
C94 C95 H95B 109.5 . . ?
C94 C95 H95C 109.5 . . ?
H95A C95 H95B 109.5 . . ?
H95A C95 H95C 109.5 . . ?
H95B C95 H95C 109.5 . . ?
C94 C96 H96A 109.5 . . ?
C94 C96 H96B 109.5 . . ?
C94 C96 H96C 109.5 . . ?
H96A C96 H96B 109.5 . . ?
H96A C96 H96C 109.5 . . ?
H96B C96 H96C 109.5 . . ?
C98 C97 C102 119.0(7) . . ?
C98 C97 N6 121.9(6) . . ?
N6 C97 C102 119.0(7) . . ?
C97 C98 C103 122.5(7) . . ?
C99 C98 C97 119.5(8) . . ?
C99 C98 C103 117.9(8) . . ?
C98 C99 H99 119.2 . . ?
C100 C99 C98 121.7(9) . . ?
C100 C99 H99 119.2 . . ?
C99 C100 H100 120.2 . . ?
C99 C100 C101 119.6(8) . . ?
C101 C100 H100 120.2 . . ?
C100 C101 H101 119.5 . . ?
C100 C101 C102 121.0(8) . . ?
C102 C101 H101 119.5 . . ?
C97 C102 C106 120.6(7) . . ?
C101 C102 C97 118.9(8) . . ?
C101 C102 C106 120.6(8) . . ?
C98 C103 H103 107.7 . . ?
C98 C103 C104 111.2(8) . . ?
C104 C103 H103 107.7 . . ?
C105 C103 C98 114.3(10) . . ?
C105 C103 H103 107.7 . . ?
C105 C103 C104 107.9(8) . . ?
C103 C104 H10A 109.5 . . ?
C103 C104 H10B 109.5 . . ?
C103 C104 H10C 109.5 . . ?
H10A C104 H10B 109.5 . . ?
H10A C104 H10C 109.5 . . ?
H10B C104 H10C 109.5 . . ?
C103 C105 H10D 109.5 . . ?
C103 C105 H10E 109.5 . . ?
C103 C105 H10F 109.5 . . ?
H10D C105 H10E 109.5 . . ?
H10D C105 H10F 109.5 . . ?
H10E C105 H10F 109.5 . . ?
C102 C106 H106 108.2 . . ?
C102 C106 C107 112.5(7) . . ?
C102 C106 C108 111.8(7) . . ?
C107 C106 H106 108.2 . . ?
C108 C106 H106 108.2 . . ?
C108 C106 C107 107.8(7) . . ?
C106 C107 H10G 109.5 . . ?
C106 C107 H10H 109.5 . . ?
C106 C107 H10I 109.5 . . ?
H10G C107 H10H 109.5 . . ?
H10G C107 H10I 109.5 . . ?
H10H C107 H10I 109.5 . . ?
C106 C108 H10J 109.5 . . ?
C106 C108 H10K 109.5 . . ?
C106 C108 H10L 109.5 . . ?
H10J C108 H10K 109.5 . . ?
H10J C108 H10L 109.5 . . ?
H10K C108 H10L 109.5 . . ?
H10M C109 H10N 108.8 . . ?
C110 C109 H10M 110.8 . . ?
C110 C109 H10N 110.8 . . ?
C110 C109 O1 104.9(11) . . ?
O1 C109 H10M 110.8 . . ?
O1 C109 H10N 110.8 . . ?
C109 C110 H11D 110.7 . . ?
C109 C110 H11E 110.7 . . ?
C109 C110 C111 105.3(9) . . ?
H11D C110 H11E 108.8 . . ?
C111 C110 H11D 110.7 . . ?
C111 C110 H11E 110.7 . . ?
C110 C111 H11F 111.1 . . ?
C110 C111 H11G 111.1 . . ?
C110 C111 C112 103.1(9) . . ?
H11F C111 H11G 109.1 . . ?
C112 C111 H11F 111.1 . . ?
C112 C111 H11G 111.1 . . ?
C111 C112 H11H 110.4 . . ?
C111 C112 H11I 110.4 . . ?
H11H C112 H11I 108.6 . . ?
O1 C112 C111 106.4(9) . . ?
O1 C112 H11H 110.4 . . ?
O1 C112 H11I 110.4 . . ?
H11J C113 H11K 108.4 . . ?
C114 C113 H11J 110.1 . . ?
C114 C113 H11K 110.1 . . ?
C114 C113 K1 148(3) . . ?
K1 C113 H11J 84.9 . . ?
K1 C113 H11K 90.7 . . ?
O2 C113 H11J 110.1 . . ?
O2 C113 H11K 110.1 . . ?
O2 C113 C114 108(3) . . ?
O2 C113 K1 39.9(11) . . ?
C113 C114 H11L 110.9 . . ?
C113 C114 H11M 110.9 . . ?
C113 C114 C115 104(3) . . ?
H11L C114 H11M 108.9 . . ?
C115 C114 H11L 110.9 . . ?
C115 C114 H11M 110.9 . . ?
C114 C115 H11N 110.9 . . ?
C114 C115 H11O 110.9 . . ?
H11N C115 H11O 108.9 . . ?
C116 C115 C114 104(3) . . ?
C116 C115 H11N 110.9 . . ?
C116 C115 H11O 110.9 . . ?
C115 C116 H11P 109.6 . . ?
C115 C116 H11Q 109.6 . . ?
C115 C116 O2 110(2) . . ?
H11P C116 H11Q 108.1 . . ?
O2 C116 H11P 109.6 . . ?
O2 C116 H11Q 109.6 . . ?
H11R C117 H11S 108.3 . . ?
C118 C117 H11R 110.0 . . ?
C118 C117 H11S 110.0 . . ?
O3 C117 H11R 110.0 . . ?
O3 C117 H11S 110.0 . . ?
O3 C117 C118 108.7(11) . . ?
C117 C118 H11T 110.4 . . ?
C117 C118 H11U 110.4 . . ?
C117 C118 C119 106.4(10) . . ?
H11T C118 H11U 108.6 . . ?
C119 C118 H11T 110.4 . . ?
C119 C118 H11U 110.4 . . ?
C118 C119 H11V 111.1 . . ?
C118 C119 H11W 111.1 . . ?
H11V C119 H11W 109.1 . . ?
C120 C119 C118 103.2(9) . . ?
C120 C119 H11V 111.1 . . ?
C120 C119 H11W 111.1 . . ?
C119 C120 H12D 109.6 . . ?
C119 C120 H12E 109.6 . . ?
C119 C120 K2 150.2(8) . . ?
H12D C120 H12E 108.2 . . ?
K2 C120 H12D 81.3 . . ?
K2 C120 H12E 91.9 . . ?
O3 C120 C119 110.1(9) . . ?
O3 C120 H12D 109.6 . . ?
O3 C120 H12E 109.6 . . ?
O3 C120 K2 41.2(5) . . ?
H12F C121 H12G 108.1 . . ?
C122 C121 H12F 109.5 . . ?
C122 C121 H12G 109.5 . . ?
C122 C121 K2 149.1(12) . . ?
K2 C121 H12F 98.7 . . ?
K2 C121 H12G 71.9 . . ?
O4 C121 H12F 109.5 . . ?
O4 C121 H12G 109.5 . . ?
O4 C121 C122 110.7(12) . . ?
O4 C121 K2 45.3(5) . . ?
C121 C122 H12H 110.8 . . ?
C121 C122 H12I 110.8 . . ?
H12H C122 H12I 108.8 . . ?
C123 C122 C121 104.9(13) . . ?
C123 C122 H12H 110.8 . . ?
C123 C122 H12I 110.8 . . ?
C122 C123 H12J 109.5 . . ?
C122 C123 H12K 109.5 . . ?
C122 C123 C124 110.6(11) . . ?
H12J C123 H12K 108.1 . . ?
C124 C123 H12J 109.5 . . ?
C124 C123 H12K 109.5 . . ?
C123 C124 H12L 110.6 . . ?
C123 C124 H12M 110.6 . . ?
H12L C124 H12M 108.7 . . ?
O4 C124 C123 105.8(12) . . ?
O4 C124 H12L 110.6 . . ?
O4 C124 H12M 110.6 . . ?
H12N C125 H12O 108.4 . . ?
C126 C125 H12N 110.1 . . ?
C126 C125 H12O 110.1 . . ?
O5 C125 H12N 110.1 . . ?
O5 C125 H12O 110.1 . . ?
O5 C125 C126 107.9(11) . . ?
C125 C126 H12P 110.4 . . ?
C125 C126 H12Q 110.4 . . ?
H12P C126 H12Q 108.6 . . ?
C127 C126 C125 106.4(11) . . ?
C127 C126 H12P 110.4 . . ?
C127 C126 H12Q 110.4 . . ?
C126 C127 H12R 110.5 . . ?
C126 C127 H12S 110.5 . . ?
C126 C127 C128 106.3(12) . . ?
H12R C127 H12S 108.7 . . ?
C128 C127 H12R 110.5 . . ?
C128 C127 H12S 110.5 . . ?
C127 C128 H12T 110.1 . . ?
C127 C128 H12U 110.1 . . ?
H12T C128 H12U 108.4 . . ?
O5 C128 C127 107.9(10) . . ?
O5 C128 H12T 110.1 . . ?
O5 C128 H12U 110.1 . . ?
H12V C129 H12W 109.2 . . ?
C130 C129 H12V 111.3 . . ?
C130 C129 H12W 111.3 . . ?
O6 C129 H12V 111.3 . . ?
O6 C129 H12W 111.3 . . ?
O6 C129 C130 102.2(10) . . ?
C129 C130 H13D 111.2 . . ?
C129 C130 H13E 111.2 . . ?
H13D C130 H13E 109.1 . . ?
C131 C130 C129 102.7(12) . . ?
C131 C130 H13D 111.2 . . ?
C131 C130 H13E 111.2 . . ?
C130 C131 H13F 111.0 . . ?
C130 C131 H13G 111.0 . . ?
C130 C131 C132 103.6(12) . . ?
H13F C131 H13G 109.0 . . ?
C132 C131 H13F 111.0 . . ?
C132 C131 H13G 111.0 . . ?
C131 C132 H13H 110.8 . . ?
C131 C132 H13I 110.8 . . ?
H13H C132 H13I 108.9 . . ?
O6 C132 C131 104.8(12) . . ?
O6 C132 H13H 110.8 . . ?
O6 C132 H13I 110.8 . . ?
C1 K1 C2 26.52(19) . . ?
C1 K1 C113 167.0(6) . . ?
C1 K1 Mg1 53.81(12) . . ?
C1 K1 N1 28.12(15) . . ?
C1 K1 N2 47.51(16) . . ?
C1 K1 N12 90.91(19) . . ?
C2 K1 C113 146.5(6) . . ?
C2 K1 Mg1 53.55(11) . . ?
C2 K1 N2 27.75(15) . . ?
C2 K1 N12 90.27(18) . . ?
Mg1 K1 C113 113.5(6) . . ?
N1 K1 C2 47.84(16) . . ?
N1 K1 C113 143.3(6) . . ?
N1 K1 Mg1 37.69(11) . . ?
N1 K1 N2 54.54(15) . . ?
N1 K1 N12 68.27(18) . . ?
N2 K1 C113 121.6(5) . . ?
N2 K1 Mg1 37.10(10) . . ?
N2 K1 N12 67.14(16) . . ?
N12 K1 C113 77.0(6) . . ?
N12 K1 Mg1 38.10(14) . . ?
O1 K1 C1 92.1(2) . . ?
O1 K1 C2 97.4(2) . . ?
O1 K1 C113 100.7(6) . . ?
O1 K1 Mg1 145.9(2) . . ?
O1 K1 N1 110.9(2) . . ?
O1 K1 N2 122.5(2) . . ?
O1 K1 N12 168.4(2) . . ?
O2 K1 C1 166.8(5) . . ?
O2 K1 C2 164.3(5) . . ?
O2 K1 C113 17.8(6) . . ?
O2 K1 Mg1 121.6(3) . . ?
O2 K1 N1 139.9(4) . . ?
O2 K1 N2 138.3(4) . . ?
O2 K1 N12 83.5(4) . . ?
O2 K1 O1 91.1(4) . . ?
C5 K2 C120 116.8(2) . . ?
C5 K2 C121 149.9(3) . . ?
C5 K2 Mg2 53.77(12) . . ?
C5 K2 N3 27.53(16) . . ?
C5 K2 N8 90.91(17) . . ?
C6 K2 C5 26.16(19) . . ?
C6 K2 C120 116.4(3) . . ?
C6 K2 C121 170.1(3) . . ?
C6 K2 Mg2 54.83(13) . . ?
C6 K2 N3 47.54(17) . . ?
C6 K2 N8 93.83(18) . . ?
C120 K2 C121 73.5(4) . . ?
Mg2 K2 C120 170.4(2) . . ?
Mg2 K2 C121 115.2(3) . . ?
N3 K2 C120 134.8(2) . . ?
N3 K2 C121 125.1(3) . . ?
N3 K2 Mg2 37.47(10) . . ?
N3 K2 N8 67.17(16) . . ?
N4 K2 C5 47.69(17) . . ?
N4 K2 C6 28.38(18) . . ?
N4 K2 C120 135.3(3) . . ?
N4 K2 C121 144.3(3) . . ?
N4 K2 Mg2 38.88(12) . . ?
N4 K2 N3 55.06(15) . . ?
N4 K2 N8 72.11(18) . . ?
N8 K2 C120 149.7(3) . . ?
N8 K2 C121 76.3(3) . . ?
N8 K2 Mg2 39.42(12) . . ?
O3 K2 C5 97.0(2) . . ?
O3 K2 C6 100.5(3) . . ?
O3 K2 C120 20.1(3) . . ?
O3 K2 C121 88.9(4) . . ?
O3 K2 Mg2 150.7(2) . . ?
O3 K2 N3 115.3(2) . . ?
O3 K2 N4 124.9(3) . . ?
O3 K2 N8 161.8(3) . . ?
O3 K2 O4 86.7(3) . . ?
O4 K2 C5 170.5(2) . . ?
O4 K2 C6 161.2(2) . . ?
O4 K2 C120 67.7(3) . . ?
O4 K2 C121 20.9(3) . . ?
O4 K2 Mg2 121.86(17) . . ?
O4 K2 N3 143.51(19) . . ?
O4 K2 N4 135.8(2) . . ?
O4 K2 N8 83.2(2) . . ?
C9 K3 C10 26.52(18) . . ?
C9 K3 Mg3 53.16(12) . . ?
C9 K3 N5 46.91(17) . . ?
C9 K3 N6 28.24(15) . . ?
C9 K3 N10 88.51(17) . . ?
C10 K3 Mg3 53.48(12) . . ?
C10 K3 N5 27.20(17) . . ?
C10 K3 N6 48.04(15) . . ?
C10 K3 N10 90.57(18) . . ?
N5 K3 Mg3 37.62(10) . . ?
N5 K3 N6 54.31(15) . . ?
N5 K3 N10 69.44(17) . . ?
N6 K3 Mg3 36.77(12) . . ?
N6 K3 N10 64.43(17) . . ?
N10 K3 Mg3 37.55(14) . . ?
O5 K3 C9 100.38(19) . . ?
O5 K3 C10 99.5(2) . . ?
O5 K3 Mg3 152.35(18) . . ?
O5 K3 N5 120.3(2) . . ?
O5 K3 N6 122.66(19) . . ?
O5 K3 N10 169.9(2) . . ?
O6 K3 C9 158.8(2) . . ?
O6 K3 C10 171.2(2) . . ?
O6 K3 Mg3 121.29(17) . . ?
O6 K3 N5 144.2(2) . . ?
O6 K3 N6 133.41(19) . . ?
O6 K3 N10 83.8(2) . . ?
O6 K3 O5 86.2(2) . . ?
C1 Mg1 K1 56.08(14) . . ?
C2 Mg1 C1 27.46(19) . . ?
C2 Mg1 K1 56.84(13) . . ?
N1 Mg1 C1 28.30(19) . . ?
N1 Mg1 C2 55.7(2) . . ?
N1 Mg1 K1 61.05(19) . . ?
N1 Mg1 N12 109.1(3) . . ?
N2 Mg1 C1 56.0(2) . . ?
N2 Mg1 C2 28.6(2) . . ?
N2 Mg1 K1 63.87(15) . . ?
N2 Mg1 N1 84.0(2) . . ?
N2 Mg1 N12 109.8(3) . . ?
N7 Mg1 C1 127.6(3) . . ?
N7 Mg1 C2 138.2(3) . . ?
N7 Mg1 K1 158.5(3) . . ?
N7 Mg1 N1 111.5(3) . . ?
N7 Mg1 N2 137.4(3) . . ?
N7 Mg1 N12 102.2(3) . . ?
N12 Mg1 C1 119.5(2) . . ?
N12 Mg1 C2 119.5(3) . . ?
N12 Mg1 K1 65.1(2) . . ?
C5 Mg2 C6 27.3(2) . . ?
C5 Mg2 K2 58.76(13) . . ?
C6 Mg2 K2 57.07(15) . . ?
N3 Mg2 C5 28.6(2) . . ?
N3 Mg2 C6 55.9(2) . . ?
N3 Mg2 K2 65.31(15) . . ?
N3 Mg2 N4 83.7(2) . . ?
N3 Mg2 N8 108.4(3) . . ?
N4 Mg2 C5 55.5(2) . . ?
N4 Mg2 C6 28.2(2) . . ?
N4 Mg2 K2 60.80(17) . . ?
N4 Mg2 N8 113.2(3) . . ?
N8 Mg2 C5 120.9(2) . . ?
N8 Mg2 C6 122.6(3) . . ?
N8 Mg2 K2 66.3(2) . . ?
N9 Mg2 C5 138.1(3) . . ?
N9 Mg2 C6 127.1(3) . . ?
N9 Mg2 K2 155.7(2) . . ?
N9 Mg2 N3 138.7(3) . . ?
N9 Mg2 N4 110.7(3) . . ?
N9 Mg2 N8 101.0(3) . . ?
C9 Mg3 C10 27.64(19) . . ?
C9 Mg3 K3 56.51(13) . . ?
C10 Mg3 K3 56.79(13) . . ?
N5 Mg3 C9 55.0(2) . . ?
N5 Mg3 C10 27.5(2) . . ?
N5 Mg3 K3 61.89(16) . . ?
N5 Mg3 N10 116.0(3) . . ?
N6 Mg3 C9 29.12(19) . . ?
N6 Mg3 C10 56.7(2) . . ?
N6 Mg3 K3 62.45(15) . . ?
N6 Mg3 N5 83.8(2) . . ?
N6 Mg3 N10 106.9(3) . . ?
N6 Mg3 N11 139.0(3) . . ?
N10 Mg3 C9 120.8(3) . . ?
N10 Mg3 C10 124.4(2) . . ?
N10 Mg3 K3 68.5(2) . . ?
N11 Mg3 C9 134.6(2) . . ?
N11 Mg3 C10 121.2(2) . . ?
N11 Mg3 K3 156.5(2) . . ?
N11 Mg3 N5 105.2(3) . . ?
N11 Mg3 N10 104.6(3) . . ?
C1 N1 K1 75.6(4) . . ?
C1 N1 Mg1 108.6(4) . . ?
C37 N1 C1 118.9(5) . . ?
C37 N1 K1 136.3(5) . . ?
C37 N1 Mg1 124.0(4) . . ?
Mg1 N1 K1 81.3(2) . . ?
C2 N2 K1 73.4(3) . . ?
C2 N2 Mg1 108.6(4) . . ?
C49 N2 C2 119.6(4) . . ?
C49 N2 K1 136.4(4) . . ?
C49 N2 Mg1 125.5(3) . . ?
Mg1 N2 K1 79.03(17) . . ?
C5 N3 K2 75.5(3) . . ?
C5 N3 Mg2 108.8(4) . . ?
C61 N3 C5 120.3(5) . . ?
C61 N3 K2 138.0(4) . . ?
C61 N3 Mg2 123.9(4) . . ?
Mg2 N3 K2 77.21(16) . . ?
C6 N4 K2 78.2(4) . . ?
C6 N4 Mg2 108.5(4) . . ?
C73 N4 C6 121.0(6) . . ?
C73 N4 K2 136.9(4) . . ?
C73 N4 Mg2 120.9(5) . . ?
Mg2 N4 K2 80.33(19) . . ?
C10 N5 C85 120.6(5) . . ?
C10 N5 K3 76.1(3) . . ?
C10 N5 Mg3 109.6(4) . . ?
C85 N5 K3 140.3(4) . . ?
C85 N5 Mg3 119.5(4) . . ?
Mg3 N5 K3 80.50(19) . . ?
C9 N6 K3 74.3(3) . . ?
C9 N6 Mg3 108.2(4) . . ?
C97 N6 C9 118.0(6) . . ?
C97 N6 K3 136.6(4) . . ?
C97 N6 Mg3 125.8(4) . . ?
Mg3 N6 K3 80.77(19) . . ?
C16 N7 Mg1 143.1(8) . . ?
C16 N7 H7 108.5 . . ?
Mg1 N7 H7 108.5 . . ?
C20 N8 K2 129.0(6) . . ?
C20 N8 Mg2 155.2(7) . . ?
Mg2 N8 K2 74.3(2) . . ?
C24 N9 Mg2 141.2(6) . . ?
C24 N9 H9 109.4 . . ?
Mg2 N9 H9 109.4 . . ?
C28 N10 K3 136.2(6) . . ?
C28 N10 Mg3 148.1(7) . . ?
Mg3 N10 K3 74.0(2) . . ?
C32 N11 Mg3 140.3(6) . . ?
C32 N11 H11 109.9 . . ?
Mg3 N11 H11 109.9 . . ?
C36 N12 K1 127.5(6) . . ?
C36 N12 Mg1 153.6(7) . . ?
Mg1 N12 K1 76.78(18) . . ?
C109 O1 K1 128.6(7) . . ?
C112 O1 C109 109.1(8) . . ?
C112 O1 K1 121.2(6) . . ?
C113 O2 C116 110.7(17) . . ?
C113 O2 K1 122.3(16) . . ?
C116 O2 K1 123.1(14) . . ?
C117 O3 K2 131.4(7) . . ?
C120 O3 C117 109.6(8) . . ?
C120 O3 K2 118.7(6) . . ?
C121 O4 C124 107.5(9) . . ?
C121 O4 K2 113.8(7) . . ?
C124 O4 K2 135.4(8) . . ?
C125 O5 K3 120.6(7) . . ?
C128 O5 C125 107.4(8) . . ?
C128 O5 K3 131.6(6) . . ?
C129 O6 C132 108.0(9) . . ?
C129 O6 K3 116.0(8) . . ?
C132 O6 K3 120.4(6) . . ?
loop_
_geom_bond_atom_site_label_1
_geom_bond_atom_site_label_2
_geom_bond_distance
_geom_bond_site_symmetry_2
_geom_bond_publ_flag
C1 C2 1.348(9) . ?
C1 C3 1.538(9) . ?
C1 K1 2.921(7) . ?
C1 Mg1 2.841(6) . ?
C1 N1 1.422(7) . ?
C2 C4 1.523(8) . ?
C2 K1 2.957(6) . ?
C2 Mg1 2.841(5) . ?
C2 N2 1.437(8) . ?
C3 H3A 0.9800 . ?
C3 H3B 0.9800 . ?
C3 H3C 0.9800 . ?
C4 H4A 0.9800 . ?
C4 H4B 0.9800 . ?
C4 H4C 0.9800 . ?
C5 C6 1.344(10) . ?
C5 C7 1.508(9) . ?
C5 K2 2.999(6) . ?
C5 Mg2 2.829(6) . ?
C5 N3 1.432(8) . ?
C6 C8 1.543(11) . ?
C6 K2 2.931(7) . ?
C6 Mg2 2.854(6) . ?
C6 N4 1.423(8) . ?
C7 H7A 0.9800 . ?
C7 H7B 0.9800 . ?
C7 H7C 0.9800 . ?
C8 H8A 0.9800 . ?
C8 H8B 0.9800 . ?
C8 H8C 0.9800 . ?
C9 C10 1.354(9) . ?
C9 C11 1.524(10) . ?
C9 K3 2.941(6) . ?
C9 Mg3 2.822(6) . ?
C9 N6 1.446(8) . ?
C10 C12 1.535(8) . ?
C10 K3 2.962(7) . ?
C10 Mg3 2.845(6) . ?
C10 N5 1.395(9) . ?
C11 H11A 0.9800 . ?
C11 H11B 0.9800 . ?
C11 H11C 0.9800 . ?
C12 H12A 0.9800 . ?
C12 H12B 0.9800 . ?
C12 H12C 0.9800 . ?
C13 H13A 0.9800 . ?
C13 H13B 0.9800 . ?
C13 H13C 0.9800 . ?
C13 C14 1.494(18) . ?
C14 H14A 0.9900 . ?
C14 H14B 0.9900 . ?
C14 C15 1.411(14) . ?
C15 H15A 0.9900 . ?
C15 H15B 0.9900 . ?
C15 C16 1.408(14) . ?
C16 C19 1.410(12) . ?
C16 N7 1.351(11) . ?
C17 H17A 0.9800 . ?
C17 H17B 0.9800 . ?
C17 H17C 0.9800 . ?
C17 C18 1.599(19) . ?
C18 H18A 0.9900 . ?
C18 H18B 0.9900 . ?
C18 C19 1.486(13) . ?
C19 C20 1.459(13) . ?
C20 N8 1.174(10) . ?
C21 H21A 0.9800 . ?
C21 H21B 0.9800 . ?
C21 H21C 0.9800 . ?
C21 C22 1.450(17) . ?
C22 H22A 0.9900 . ?
C22 H22B 0.9900 . ?
C22 C23 1.389(17) . ?
C23 H23A 0.9900 . ?
C23 H23B 0.9900 . ?
C23 C24 1.488(13) . ?
C24 C27 1.387(12) . ?
C24 N9 1.346(10) . ?
C25 H25A 0.9800 . ?
C25 H25B 0.9800 . ?
C25 H25C 0.9800 . ?
C25 C26 1.535(19) . ?
C26 H26A 0.9900 . ?
C26 H26B 0.9900 . ?
C26 C27 1.520(14) . ?
C27 C28 1.416(12) . ?
C28 N10 1.187(10) . ?
C29 H29A 0.9800 . ?
C29 H29B 0.9800 . ?
C29 H29C 0.9800 . ?
C29 C30 1.533(16) . ?
C30 H30A 0.9900 . ?
C30 H30B 0.9900 . ?
C30 C31 1.451(14) . ?
C31 H31A 0.9900 . ?
C31 H31B 0.9900 . ?
C31 C32 1.490(13) . ?
C32 C35 1.410(12) . ?
C32 N11 1.324(8) . ?
C33 H33A 0.9800 . ?
C33 H33B 0.9800 . ?
C33 H33C 0.9800 . ?
C33 C34 1.53(2) . ?
C34 H34A 0.9900 . ?
C34 H34B 0.9900 . ?
C34 C35 1.496(14) . ?
C35 C36 1.394(9) . ?
C36 N12 1.173(9) . ?
C37 C38 1.436(12) . ?
C37 C42 1.437(13) . ?
C37 N1 1.386(10) . ?
C38 C39 1.429(18) . ?
C38 C43 1.501(16) . ?
C39 H39 0.9500 . ?
C39 C40 1.34(2) . ?
C40 H40 0.9500 . ?
C40 C41 1.39(2) . ?
C41 H41 0.9500 . ?
C41 C42 1.364(13) . ?
C42 C46 1.486(13) . ?
C43 H43 1.0000 . ?
C43 C44 1.534(12) . ?
C43 C45 1.561(14) . ?
C44 H44A 0.9800 . ?
C44 H44B 0.9800 . ?
C44 H44C 0.9800 . ?
C45 H45A 0.9800 . ?
C45 H45B 0.9800 . ?
C45 H45C 0.9800 . ?
C46 H46 1.0000 . ?
C46 C47 1.516(14) . ?
C46 C48 1.559(13) . ?
C47 H47A 0.9800 . ?
C47 H47B 0.9800 . ?
C47 H47C 0.9800 . ?
C48 H48A 0.9800 . ?
C48 H48B 0.9800 . ?
C48 H48C 0.9800 . ?
C49 C50 1.418(10) . ?
C49 C54 1.423(10) . ?
C49 N2 1.421(8) . ?
C50 C51 1.405(11) . ?
C50 C55 1.539(11) . ?
C51 H51 0.9500 . ?
C51 C52 1.362(13) . ?
C52 H52 0.9500 . ?
C52 C53 1.386(14) . ?
C53 H53 0.9500 . ?
C53 C54 1.386(11) . ?
C54 C58 1.493(12) . ?
C55 H55 1.0000 . ?
C55 C56 1.530(13) . ?
C55 C57 1.529(12) . ?
C56 H56A 0.9800 . ?
C56 H56B 0.9800 . ?
C56 H56C 0.9800 . ?
C57 H57A 0.9800 . ?
C57 H57B 0.9800 . ?
C57 H57C 0.9800 . ?
C58 H58 1.0000 . ?
C58 C59 1.540(12) . ?
C58 C60 1.538(12) . ?
C59 H59A 0.9800 . ?
C59 H59B 0.9800 . ?
C59 H59C 0.9800 . ?
C60 H60A 0.9800 . ?
C60 H60B 0.9800 . ?
C60 H60C 0.9800 . ?
C61 C62 1.413(12) . ?
C61 C66 1.433(10) . ?
C61 N3 1.418(9) . ?
C62 C63 1.431(14) . ?
C62 C67 1.489(14) . ?
C63 H63 0.9500 . ?
C63 C64 1.40(2) . ?
C64 H64 0.9500 . ?
C64 C65 1.317(19) . ?
C65 H65 0.9500 . ?
C65 C66 1.397(13) . ?
C66 C70 1.460(14) . ?
C67 H67 1.0000 . ?
C67 C68 1.557(17) . ?
C67 C69 1.547(18) . ?
C68 H68A 0.9800 . ?
C68 H68B 0.9800 . ?
C68 H68C 0.9800 . ?
C69 H69A 0.9800 . ?
C69 H69B 0.9800 . ?
C69 H69C 0.9800 . ?
C70 H70 1.0000 . ?
C70 C71 1.552(16) . ?
C70 C72 1.525(16) . ?
C71 H71A 0.9800 . ?
C71 H71B 0.9800 . ?
C71 H71C 0.9800 . ?
C72 H72A 0.9800 . ?
C72 H72B 0.9800 . ?
C72 H72C 0.9800 . ?
C73 C74 1.450(12) . ?
C73 C78 1.446(13) . ?
C73 N4 1.387(10) . ?
C74 C75 1.364(16) . ?
C74 C79 1.491(16) . ?
C75 H75 0.9500 . ?
C75 C76 1.40(2) . ?
C76 H76 0.9500 . ?
C76 C77 1.43(2) . ?
C77 H77 0.9500 . ?
C77 C78 1.359(15) . ?
C78 C82 1.516(16) . ?
C79 H79 1.0000 . ?
C79 C80 1.519(15) . ?
C79 C81 1.568(15) . ?
C80 H80A 0.9800 . ?
C80 H80B 0.9800 . ?
C80 H80C 0.9800 . ?
C81 H81A 0.9800 . ?
C81 H81B 0.9800 . ?
C81 H81C 0.9800 . ?
C82 H82 1.0000 . ?
C82 C83 1.52(2) . ?
C82 C84 1.53(2) . ?
C83 H83A 0.9800 . ?
C83 H83B 0.9800 . ?
C83 H83C 0.9800 . ?
C84 H84A 0.9800 . ?
C84 H84B 0.9800 . ?
C84 H84C 0.9800 . ?
C85 C86 1.419(11) . ?
C85 C90 1.409(11) . ?
C85 N5 1.415(9) . ?
C86 C87 1.396(12) . ?
C86 C91 1.519(11) . ?
C87 H87 0.9500 . ?
C87 C88 1.421(16) . ?
C88 H88 0.9500 . ?
C88 C89 1.347(17) . ?
C89 H89 0.9500 . ?
C89 C90 1.382(14) . ?
C90 C94 1.555(14) . ?
C91 H91 1.0000 . ?
C91 C92 1.530(12) . ?
C91 C93 1.527(12) . ?
C92 H92A 0.9800 . ?
C92 H92B 0.9800 . ?
C92 H92C 0.9800 . ?
C93 H93A 0.9800 . ?
C93 H93B 0.9800 . ?
C93 H93C 0.9800 . ?
C94 H94 1.0000 . ?
C94 C95 1.496(17) . ?
C94 C96 1.543(16) . ?
C95 H95A 0.9800 . ?
C95 H95B 0.9800 . ?
C95 H95C 0.9800 . ?
C96 H96A 0.9800 . ?
C96 H96B 0.9800 . ?
C96 H96C 0.9800 . ?
C97 C98 1.406(12) . ?
C97 C102 1.443(11) . ?
C97 N6 1.416(9) . ?
C98 C99 1.390(12) . ?
C98 C103 1.529(13) . ?
C99 H99 0.9500 . ?
C99 C100 1.382(14) . ?
C100 H100 0.9500 . ?
C100 C101 1.389(15) . ?
C101 H101 0.9500 . ?
C101 C102 1.396(13) . ?
C102 C106 1.509(12) . ?
C103 H103 1.0000 . ?
C103 C104 1.531(14) . ?
C103 C105 1.496(17) . ?
C104 H10A 0.9800 . ?
C104 H10B 0.9800 . ?
C104 H10C 0.9800 . ?
C105 H10D 0.9800 . ?
C105 H10E 0.9800 . ?
C105 H10F 0.9800 . ?
C106 H106 1.0000 . ?
C106 C107 1.549(12) . ?
C106 C108 1.517(12) . ?
C107 H10G 0.9800 . ?
C107 H10H 0.9800 . ?
C107 H10I 0.9800 . ?
C108 H10J 0.9800 . ?
C108 H10K 0.9800 . ?
C108 H10L 0.9800 . ?
C109 H10M 0.9900 . ?
C109 H10N 0.9900 . ?
C109 C110 1.484(17) . ?
C109 O1 1.486(16) . ?
C110 H11D 0.9900 . ?
C110 H11E 0.9900 . ?
C110 C111 1.495(16) . ?
C111 H11F 0.9900 . ?
C111 H11G 0.9900 . ?
C111 C112 1.537(15) . ?
C112 H11H 0.9900 . ?
C112 H11I 0.9900 . ?
C112 O1 1.444(14) . ?
C113 H11J 0.9900 . ?
C113 H11K 0.9900 . ?
C113 C114 1.51(3) . ?
C113 K1 3.53(3) . ?
C113 O2 1.28(3) . ?
C114 H11L 0.9900 . ?
C114 H11M 0.9900 . ?
C114 C115 1.53(3) . ?
C115 H11N 0.9900 . ?
C115 H11O 0.9900 . ?
C115 C116 1.37(3) . ?
C116 H11P 0.9900 . ?
C116 H11Q 0.9900 . ?
C116 O2 1.46(3) . ?
C117 H11R 0.9900 . ?
C117 H11S 0.9900 . ?
C117 C118 1.433(17) . ?
C117 O3 1.381(15) . ?
C118 H11T 0.9900 . ?
C118 H11U 0.9900 . ?
C118 C119 1.498(16) . ?
C119 H11V 0.9900 . ?
C119 H11W 0.9900 . ?
C119 C120 1.448(15) . ?
C120 H12D 0.9900 . ?
C120 H12E 0.9900 . ?
C120 K2 3.478(11) . ?
C120 O3 1.361(13) . ?
C121 H12F 0.9900 . ?
C121 H12G 0.9900 . ?
C121 C122 1.472(19) . ?
C121 K2 3.534(15) . ?
C121 O4 1.379(15) . ?
C122 H12H 0.9900 . ?
C122 H12I 0.9900 . ?
C122 C123 1.37(2) . ?
C123 H12J 0.9900 . ?
C123 H12K 0.9900 . ?
C123 C124 1.47(2) . ?
C124 H12L 0.9900 . ?
C124 H12M 0.9900 . ?
C124 O4 1.425(14) . ?
C125 H12N 0.9900 . ?
C125 H12O 0.9900 . ?
C125 C126 1.46(2) . ?
C125 O5 1.421(13) . ?
C126 H12P 0.9900 . ?
C126 H12Q 0.9900 . ?
C126 C127 1.40(2) . ?
C127 H12R 0.9900 . ?
C127 H12S 0.9900 . ?
C127 C128 1.467(17) . ?
C128 H12T 0.9900 . ?
C128 H12U 0.9900 . ?
C128 O5 1.412(14) . ?
C129 H12V 0.9900 . ?
C129 H12W 0.9900 . ?
C129 C130 1.51(2) . ?
C129 O6 1.373(14) . ?
C130 H13D 0.9900 . ?
C130 H13E 0.9900 . ?
C130 C131 1.43(2) . ?
C131 H13F 0.9900 . ?
C131 H13G 0.9900 . ?
C131 C132 1.51(2) . ?
C132 H13H 0.9900 . ?
C132 H13I 0.9900 . ?
C132 O6 1.455(13) . ?
K1 Mg1 3.311(3) . ?
K1 N1 2.931(7) . ?
K1 N2 3.028(5) . ?
K1 N12 3.085(7) . ?
K1 O1 2.758(7) . ?
K1 O2 2.674(11) . ?
K2 Mg2 3.240(3) . ?
K2 N3 3.018(5) . ?
K2 N4 2.869(6) . ?
K2 N8 3.080(7) . ?
K2 O3 2.613(7) . ?
K2 O4 2.745(6) . ?
K3 Mg3 3.321(3) . ?
K3 N5 2.970(6) . ?
K3 N6 2.983(5) . ?
K3 N10 3.215(8) . ?
K3 O5 2.704(7) . ?
K3 O6 2.692(7) . ?
Mg1 N1 2.048(6) . ?
Mg1 N2 2.034(5) . ?
Mg1 N7 1.993(7) . ?
Mg1 N12 2.098(7) . ?
Mg2 N3 2.021(5) . ?
Mg2 N4 2.063(6) . ?
Mg2 N8 2.137(7) . ?
Mg2 N9 2.010(7) . ?
Mg3 N5 2.055(5) . ?
Mg3 N6 2.014(7) . ?
Mg3 N10 2.106(7) . ?
Mg3 N11 2.029(7) . ?
N7 H7 0.8800 . ?
N9 H9 0.8800 . ?
N11 H11 0.8800 . ?
loop_
_twin_individual_id
_twin_individual_mass_fraction_refined
1 0.97(6)
2 0.03(6)
